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Sample records for quillaja saponaria mol

  1. Ultrasonically enhanced extraction of bioactive principles from Quillaja Saponaria Molina.

    PubMed

    Gaete-Garretón, L; Vargas-Hernández, Yolanda; Cares-Pacheco, María G; Sainz, Javier; Alarcón, John

    2011-07-01

    A study of ultrasonic enhancement in the extraction of bioactive principles from Quillaja Saponaria Molina (Quillay) is presented. The effects influencing the extraction process were studied through a two-level factorial design. The effects considered in the experimental design were: granulometry, extraction time, acoustic Power, raw matter/solvent ratio (concentration) and acoustic impedance. It was found that for aqueous extraction the main factors affecting the ultrasonically-assisted process were: granulometry, raw matter/solvent ratio and extraction time. The extraction ratio was increased by Ultrasonics effect and a reduction in extraction time was verified without any influence in the product quality. In addition the process can be carried out at lower temperatures than the conventional method. As the process developed uses chips from the branches of trees, and not only the bark, this research contributes to make the saponin exploitation process a sustainable industry. Copyright © 2010 Elsevier B.V. All rights reserved.

  2. Ultrasonically assisted extraction of bioactive principles from Quillaja Saponaria Molina

    NASA Astrophysics Data System (ADS)

    Cares, M. G.; Vargas, Y.; Gaete, L.; Sainz, J.; Alarcón, J.

    2010-01-01

    A study of ultrasonically assisted extraction of bioactive principles from Quillaja Saponaria Molina (Quillay) is presented. To address the problem it was studied the effects that could influence the extraction process through a two-level Factorial Design. The effects considered in the Experimental Design were: Granulometry, Extraction time, Acoustic Power and Acoustic Impedance. The production of the quillaja extracts is done with an aqueous extraction and the process is assisted by an ultrasonic field; no other solvents are used in its production. The final product only incorporates natural ingredients and raw materials, authorized for their use in food manufacturing processes. The principal factors affecting the ultrasonic extraction process were: Granulometry and Extraction time. The enhanced of ultrasonic assisted extraction ratio was measuring the increasing yield of extracted components, the extraction ratio was increased by ultrasonic effect and a reduction in extraction time was verified. In addition the process can be carried out at temperatures lower than the traditional way. The influence of ultrasound on the quality of bioactive principles was examined by HPLC technique and no influence of ultrasound on natural components was found.

  3. Kinetic and equilibrium characteristics of sorption of saponin of Quillaja Saponaria Molina on chitosan

    NASA Astrophysics Data System (ADS)

    Mironenko, N. V.; Smuseva, S. O.; Brezhneva, T. A.; Selemenev, V. F.

    2016-12-01

    The equilibrium and kinetic curves of the sorption of saponin of Quillaja saponaria molina on chitosan were analyzed. The inner diffusion was found to be limiting, and its coefficients were calculated. It was found that the form of the curves of the sorption isotherms of saponin is determined by the competing processes of association in solution and absorption by chitosan.

  4. Isolation and characterization of 12 microsatellite loci in soapbark, Quillaja saponaria (Quillajaceae)1

    PubMed Central

    Letelier, Luis; Harvey, Nick; Valderrama, Aly; Stoll, Alexandra; González-Rodríguez, Antonio

    2015-01-01

    Premise of the study: Microsatellite primers were developed for the endemic Chilean tree Quillaja saponaria (Quillajaceae), a common member of the sclerophyllous Mediterranean forest, to investigate intraspecific patterns of genetic diversity and structure. Methods and Results: Using an enriched library, 12 polymorphic microsatellite loci were developed in Q. saponaria. All loci consisted of dinucleotide repeats. The average number of alleles per locus was 5.3 (2–13), with a total of 64 alleles recorded in 39 individuals from three populations. Conclusions: The microsatellite markers described here are the first characterized for Q. saponaria. The polymorphic loci will be useful in studies of genetic diversity and genetic population differentiation in natural populations of this species. PMID:25995980

  5. Cell lysis induced by membrane-damaging detergent saponins from Quillaja saponaria.

    PubMed

    Berlowska, Joanna; Dudkiewicz, Marta; Kregiel, Dorota; Czyzowska, Agata; Witonska, Izabela

    2015-01-01

    This paper presents the results of a study to determine the effect of Quillaja saponaria saponins on the lysis of industrial yeast strains. Cell lysis induced by saponin from Q. saponaria combined with the plasmolysing effect of 5% NaCl for Saccharomyces cerevisiae, Kluyveromyces marxianus yeasts biomass was conducted at 50 °C for 24-48 h. Membrane permeability and integrity of the yeast cells were monitored using fluorescent techniques and concentrations of proteins, free amino nitrogen (FAN) and free amino acids in resulting lysates were analyzed. Protein release was significantly higher in the case of yeast cell lysis promoted with 0.008% Q. saponaria and 5% NaCl in comparison to plasmolysis triggered by NaCl only. Copyright © 2015 Elsevier Inc. All rights reserved.

  6. Effect of Quillaja saponaria saponins and Yucca schidigera plant extract on growth of Escherichia coli.

    PubMed

    Sen, S; Makkar, H P; Muetzel, S; Becker, K

    1998-07-01

    Escherichia coli K-12 was exposed to Quillaja saponaria saponins from various commercial firms (Sigma, Roth and Nor-feed) and to an extract of Yucca schidigera plant powder (DK Sarsaponin 30) at different concentrations (0.05-1.0% w/v). A concentration-dependent response was observed. Quillaja saponaria saponins from Sigma increased growth up to 0.1% (w/v) level, whereas Nor-feed and Roth saponins produced maximum growth at a much higher level (0.5 and 0.75%, w/v, respectively). These results suggest that quillaja saponins from various sources differ in their biological activity, although all three saponins had the same content of vanillin-sulphuric acid reactive moieties. The lyophilized water extract from the DK Sarsaponin powder showed maximum growth at 0.1% (w/v) level. The levels at which maximum growth was observed did not change on subjecting the quillaja or yucca saponins to heat treatment in an autoclave (121 degrees C for 30 min). All the saponins and the plant extract increased growth of Escherichia coli up to a certain concentration and thereafter decreased growth. In spite of the decreased growth at higher levels of saponins, it was higher compared to the control (without saponin) up to levels of 1% (w/v) for all saponins except Quillaja saponins from Sigma, for which the growth was lower at levels of 0.25% (w/v) and higher. Saponins have the potential to modulate microbial growth in natural and artificial fermenters.

  7. Hypocholesterolemic property of Yucca schidigera and Quillaja saponaria extracts in human body.

    PubMed

    Kim, Sang-Woo; Park, Sang-Kyu; Kang, Sung-Il; Kang, Han-Chul; Oh, Han-Jin; Bae, Chul-Young; Bae, Dong-Ho

    2003-12-01

    This study was undertaken to observe the effects of the blend of partially purified Yucca schidigera and Quillaja saponaria extracts on cholesterol levels in the human's blood and gastrointestinal functions, and to determine if a new cholesterol-lowering drug can be developed by the further purification of the extracts. Ultrafiltration and sequential diafiltration increased the amounts of steroidal saponin in aqueous yucca extract and terpenoid saponin in aqueous quillaja extract from 9.3% and 21.4% to 17.2% and 61.8%, respectively. Taking 0.9 mg of the blend (6:4, v:v) of the resulting filtrates a day for 4 weeks resulted in the decreases in total and LDL cholesterol levels in blood plasma of hyper-cholesterolemic patients with enhancement in gastrointestinal symptoms of patients.

  8. Effect of ionizing energy on extracts of Quillaja saponaria to be used as an antimicrobial agent on irradiated edible coating for fresh strawberries

    NASA Astrophysics Data System (ADS)

    Zúñiga, G. E.; Junqueira-Gonçalves, M. P.; Pizarro, M.; Contreras, R.; Tapia, A.; Silva, S.

    2012-01-01

    Incorporating antimicrobial compounds into edible films or coatings provides a novel way to improve the safety and shelf life of ready-to-eat foods. Diverse studies with Quillaja saponaria Mol. (popularly named quillay) extracts have demonstrated their potential as antifungal agents against phytopathogenic fungi. Crosslinking induced by ionizing radiation is an effective method for the improvement of both barrier and mechanical properties of the edible films and coatings based on milk proteins. However there are few reports about the effects of γ-radiation on plant extracts. The aim of this work was to evaluate the effect of ionizing radiation (0, 5, 10, 15, 20, 25 and 35 kGy) on extracts prepared from in vitro plants of Q. saponaria to be used as antimicrobial agent in irradiated edible coating based on calcium caseinate and whey protein isolated, and also to establish the concentration of Q. saponaria extract to be added as an antifungal agent in the coating. Gamma irradiation since 15 kGy affects negatively the antimicrobial activity and metabolites composition of extract of Q. saponaria by reducing compounds of phenolic nature. Otherwise no effect on saponins profile was observed even at higher doses. It was possible to conclude that the antifungal activity of Q. saponaria extract is mainly related to phenolic compounds content. In addition, our work also shows that to obtain an efficient antifungal protection is necessary to add a minimum concentration of 6% of the extract after the coating irradiation.

  9. Antiviral activity obtained from aqueous extracts of the Chilean soapbark tree (Quillaja saponaria Molina).

    PubMed

    Roner, Michael R; Sprayberry, Jennifer; Spinks, Matthew; Dhanji, Salima

    2007-01-01

    Natural, aqueous extracts of Quillaja saponaria, the Chilean soapbark tree, contain several physiologically active triterpenoid saponins that display strong adjuvant activity when used in either human or animal vaccines. In this paper, we describe studies that demonstrate a novel antiviral activity of Quillaja extracts against six viruses: vaccinia virus, herpes simplex virus type 1, varicella zoster virus, human immunodeficiency viruses 1 and 2 (HIV-1, HIV-2) and reovirus. We demonstrate that microgram amounts of extract, while exhibiting no cell cytotoxicity or direct virucidal activity, prevent each of the six viruses tested from infecting their host cells. In addition, the presence of residual amounts of extract continue to block virus infection and render cells resistant to infection for at least 16 h after the removal of the extract from the cell culture medium. We demonstrate that a Quillaja extract possesses strong antiviral activity at concentrations more than 100-fold lower than concentrations that exhibit cell cytotoxicity. Extract concentrations as high as 100 microg ml(-1) are not cytotoxic, but concentrations as low as 0.1 microg ml(-1) are able to block HIV-1 and HIV-2 virus attachment and infection.

  10. Synthesis and structure verification of the vaccine adjuvant QS-7-Api. Synthetic access to homogeneous Quillaja saponaria immunostimulants.

    PubMed

    Deng, Kai; Adams, Michelle M; Gin, David Y

    2008-05-07

    QS-7-Api is an exceedingly potent immuno-adjuvant isolated from the bark of Quillaja saponaria. It is significantly less toxic than QS-21, a related saponin that is currently the favored adjuvant in anticancer and antiviral vaccine clinical trials. Tedious isolation/purification protocols and uncertainty in its structural constitution have hindered the clinical development of QS-7. A chemical synthesis of QS-7-Api is described, providing structural verification of the adjuvant. A novel semisynthetic sequence to QS-7-Api has also been established, greatly facilitating access to QS-7 for preclinical and clinical evaluation.

  11. Saponins from Quillaja saponaria Molina: isolation, characterization and ability to form immuno stimulatory complexes (ISCOMs).

    PubMed

    Pham, Hoang L; Ross, Benjamin P; McGeary, Ross P; Shaw, P Nicholas; Hewavitharana, Amitha K; Davies, Nigel M

    2006-10-01

    ISCOMs have received much attention as vaccine adjuvants due to their immunostimulatory effects. They are colloidal particles typically comprised of phospholipids, cholesterol and Quil A, a crude mixture of saponins extracted from the bark of Quillaja saponaria Molina. We have previously shown that ISCOMs can be prepared by ether injection wherein an ether solution of phospholipids and cholesterol in a mass ratio of 5:2 is injected into a solution of Quil A at a mass ratio of 7 lipids: 3 Quil A. The aim of this study was firstly to isolate and characterise discrete fractions of Quil A and secondly to investigate which of these fractions were able to form ISCOMs by the method of ether injection. Six fractions of Quil A were isolated by semi-preparative reverse phase high performance liquid chromatography (RP-HPLC) and characterised by analytical HPLC, liquid chromatography tandem mass spectrometry (LC-MS) and the qualitative Liebermann-Burchard and Molisch tests for triterpenoids and carbohydrates respectively. ISCOMs were subsequently prepared from the isolated fractions by the method of ether injection and the resulting preparations characterized by photon correlation spectroscopy (PCS) and negative stain transmission electron microscopy (TEM). The molecular weights of the major compounds in the fractions ranged from approximately 1200 to approximately 2300 Da; all fractions tested positive for triterpenoids and saccharides and four of the fractions were identified as QS-7, QS-17, QS-18 and QS-21 by analysis (LC-MS and analytical HPLC). Injection of ether solutions of lipids into aqueous solutions of QS-17, QS-18 or QS-21 all resulted in homogeneous ISCOM dispersions. The combination of lipids and QS-7 by ether injection produced lamellae and liposomes as the prominent structures and a minor amount of ISCOMs. The remaining two hydrophilic, low molecular weight fractions of Quil A did not produce ISCOMs, instead liposomes and helical structures predominated in the

  12. Characterization of in vivo anti-rotavirus activities of saponin extracts from Quillaja Saponaria Molina

    PubMed Central

    Tam, Ka Ian; Roner, Michael R.

    2011-01-01

    Rotavirus is the leading cause of severe diarrhea disease in newborns and young children worldwide with approximately 300,000 pre-adolescent deaths each year. Quillaja saponins are a natural aqueous extract obtained from the Chilean soapbark tree. The extract is approved for use in humans by the FDA for use in beverages as a food addictive. We have demonstrated that Quillaja extracts have strong antiviral activities in vitro against six different viruses. In this study, we evaluated the in vivo antiviral activity of these extracts against rhesus rotavirus (RRV) using a mouse model. We established that at a dosage of 0.015 mg/mouse of saponin extract, RRV induced diarrhea can be significantly reduced from 79% to 11% when mice are exposed to 500 plaque-forming-units (PFU) for each of five consecutive days. Additionally, while a reduction of RRV induced diarrhea depended both on the concentration of virus introduced and on the amount of Quillaja extract given to each mouse, the severity and interval of diarrhea under a variety of conditions tested, in all the treated mice were greatly reduced when compared to those that did not receive the Quillaja extracts. Mechanistically, there is strong evidence that the Quillaja extracts are able to “block” rotavirus infection by inhibiting virus-host attachment through disruption of cellular membrane proteins and/or virus receptors. We believe that Quillaja extracts have promise as antivirals to reduce rotavirus infection and the severity of the disease in humans. PMID:21549151

  13. The effects of Yucca schidigera and Quillaja saponaria on DNA damage, protein oxidation, lipid peroxidation, and some biochemical parameters in streptozotocin-induced diabetic rats.

    PubMed

    Fidan, A Fatih; Dündar, Yilmaz

    2008-01-01

    The aim of this study was to examine the effects of Yucca schidigera, Quillaja saponaria, and a mixture of both plants on streptozotocin-induced diabetic rats. Animals were allocated into five groups with 10 rats each. The control (C) and diabetic control group (D) were fed with standard rat feed (SRF). The other diabetic groups, the Y. schidigera group (DY), the Q. saponaria group (DQ), and the mix group (DQY), were fed ad libitum using SRF+100 ppm Y. schidigera powder (Sarsaponin 30), SRF+100 ppm Q. saponaria powder (Nutrafito), and SRF+100 ppm Y. schidigera-Q. saponaria powder (Nutrafito Plus), respectively, for 3 weeks. The blood glucose level was found to be significantly lower in the DY and DQ groups than in the D and DQY groups (P<.001). The insulin levels increased in the DY and DQY groups (P<.05). Plasma cholesterol and triglyceride levels in the DY, DQ, and DQY groups significantly decreased compared to those of the D group (P<.01, P<.001, respectively). HDL in the diabetic groups significantly increased in the DQ and DQY groups (P<.05), while LDL did not show any significant change. Mononuclear leukocyte DNA damage, plasma malondialdehyde, and plasma protein carbonyl levels were found to be significantly lower (P<.001, P<.001, P<.05, respectively) in the DY, DQ, and DQY groups according to the D group. The low level of nitric oxide in diabetic rats increased in the DQ group (P<.01). Total antioxidant capacity between groups did not differ. Our results thus suggested that Q. saponaria and Y. schidigera powders could help in the treatment of the disease owing to their hypoglycemic, hypocholesterolemic, and antioxidant effects.

  14. Feeding saponin-containing Yucca schidigera and Quillaja saponaria to decrease enteric methane production in dairy cows.

    PubMed

    Holtshausen, L; Chaves, A V; Beauchemin, K A; McGinn, S M; McAllister, T A; Odongo, N E; Cheeke, P R; Benchaar, C

    2009-06-01

    An experiment was conducted in vitro to determine whether the addition of saponin-containing Yucca schidigera or Quillaja saponaria reduces methane production without impairing ruminal fermentation or fiber digestion. A slightly lower dose of saponin was then fed to lactating dairy cows to evaluate effects on ruminal fermentation, methane production, total-tract nutrient digestibility, and milk production and composition. A 24-h batch culture in vitro incubation was conducted in a completely randomized design with a control (no additive, CON) and 3 doses of either saponin source [15, 30, and 45 g/kg of substrate dry matter (DM)] using buffered ruminal fluid from 3 dairy cows. The in vivo study was conducted as a crossover design with 2 groups of cows, 3 treatments, and three 28-d periods. Six ruminally cannulated cows were used in group 1 and 6 intact cows in group 2 (627 +/- 55 kg of body weight and 155 +/- 28 d in milk). The treatments were 1) early lactation total mixed ration, no additive (control; CON); 2) CON diet supplemented with whole-plant Y. schidigera powder at 10 g/kg of DM (YS); and 3) CON diet supplemented with whole-plant Q. saponaria powder at 10 g/kg of DM (QS). Methane production was measured in environmental chambers and with the sulfur hexafluoride (SF(6)) tracer technique. In vitro, increasing levels of both saponin sources decreased methane concentration in the headspace and increased the proportion of propionate in the buffered rumen fluid. Concentration of ammonia-N, acetate proportion, and the acetate:propionate ratio in the buffered rumen fluid as well as 24-h digestible neutral detergent fiber were reduced compared with the CON treatment. Medium and high saponin levels decreased DM digestibility compared with the CON treatment. A lower feeding rate of both saponin sources (10 g/kg of DM) was used in vivo in an attempt to avoid potentially negative effects of higher saponin levels on feed digestibility. Feeding saponin did not affect milk

  15. Prevention of rotavirus infections in vitro with aqueous extracts of Quillaja Saponaria Molina

    PubMed Central

    Roner, Michael R; Tam, Ka Ian; Kiesling-Barrager, Melody

    2010-01-01

    Background Rotavirus is the leading cause of severe diarrhea disease in newborns and young children worldwide, estimated to be responsible for over 300,000 childhood deaths every year, mostly in developing countries. Rotavirus-related deaths represent approximately 5% of all deaths in children younger than 5 years of age worldwide. Saponins are readily soluble in water and are approved by the US FDA for inclusion in beverages intended for human consumption. The addition of saponins to existing water supplies offers a new form of intervention into the cycle of rotavirus infection. We believe that saponins will ‘coat’ the epithelium of the host's small intestine and prevent attachment of rotavirus. Discussion This experiment provides in vitro data for the possibility of including saponin in drinking water to prevent infections of rotavirus. We demonstrate that microgram amounts of extract, while exhibiting no cell cytotoxicity or direct virucidal activity, prevent rotavirus from infecting its host cells. In addition, the presence of residual amounts of extract continue to block viral infection and render cells resistant to infection for at least 16 h after the removal of the extract from the cell culture media. Conclusion We demonstrate that two Quillaja extracts possess strong antiviral activity at concentrations more than 1000-fold lower than concentrations exhibiting cell cytotoxicity. Extract concentrations as high as 1000 μg/ml are not cytotoxic, but concentrations as low as 1.0 μg/ml are able to block rotavirus and reovirus attachment and infection. PMID:20725585

  16. Adjuvant Effect of Quillaja saponaria Saponin (QSS) on Protective Efficacy and IgM Generation in Turbot (Scophthalmus maximus) upon Immersion Vaccination

    PubMed Central

    Wang, Yujuan; Wang, Xiuhua; Huang, Jie; Li, Jun

    2016-01-01

    The adjuvant effect of Quillaja saponaria saponin (QSS) on protection of turbot fry was investigated with immersion vaccination of formalin-killed Vibrio anguillarum O1 and various concentrations of QSS (5, 25, 45 and 65 mg/L). Fish were challenged at days 7, 14 and 28 post-vaccination. Significantly high relative percent of survival (RPS) ((59.1 ± 13.6)%, (81.7 ± 8.2)%, (77.8 ± 9.6)%) were recorded in the fish that received bacterins immersion with QSS at 45 mg/L, which is comparable to the positive control group vaccinated by intraperitoneal injection (IP). Moreover, a remarkably higher serum antibody titer was also demonstrated after 28 days in the vaccinated fish with QSS (45 mg/L) than those vaccinated fish without QSS (p < 0.05), but lower than the IP immunized fish (p < 0.05). Significant upregulation of IgM gene expression has also been identified in the tissues of skin, gill, spleen and kidney from the immunized fish in comparison to the control fish. Taken together, the present study indicated that QSS was able to dramatically evoke systemic and mucosal immune responses in immunized fish. Therefore, QSS might be a promising adjuvant candidate for fish vaccination via an immersion administering route. PMID:26950114

  17. Mechanisms of cholesterol and saturated fatty acid lowering by Quillaja saponaria extract, studied by in vitro digestion model.

    PubMed

    Vinarova, Liliya; Vinarov, Zahari; Damyanova, Borislava; Tcholakova, Slavka; Denkov, Nikolai; Stoyanov, Simeon

    2015-04-01

    Quillaja saponin extracts are known to reduce plasma cholesterol levels in humans. Here we study the mechanism of this effect with Quillaja Dry saponin extract (QD). In vitro model of triglyceride lipolysis is used to quantify the effect of QD on the solubilization of cholesterol and of the lipolysis products (fatty acids and monoglycerides) in the dietary mixed micelles (DMM). We found that QD extract decreases significantly both the cholesterol (from 80% to 20%) and saturated fatty acids (SFA, from 70% to 10%) solubilised in DMM. Series of dedicated experiments prove that QD may act by two mechanisms: (1) direct precipitation of cholesterol and (2) displacement of cholesterol from the DMM. Both mechanisms lead to increased cholesterol precipitation and, thus, render cholesterol bio-inaccessible. We prove also that the saponin molecules are not the active component of QD, because highly purified Quillaja extract with very similar saponin composition does not exhibit cholesterol-lowering or SFA-lowering effect. The effect of QD extract on cholesterol solubilisation is most probably caused by the high-molecular weight polyphenol molecules, present in this extract. The reduced SFA solubilisation is caused by Ca(2+) ions of relatively high concentration (1.25 wt%), also present in QD extract, which precipitate the fatty acids into calcium soaps.

  18. Development of a comprehensive two-dimensional hydrophilic interaction chromatography/quadrupole time-of-flight mass spectrometry system and its application in separation and identification of saponins from Quillaja saponaria.

    PubMed

    Wang, Yuan; Lu, Xin; Xu, Guowang

    2008-02-15

    Hydrophilic interaction chromatography (HILIC) was used in two dimensions in a comprehensive two-dimensional HILIC hyphenated with a quadrupole time-of-flight mass spectrometry (HILICxHILIC-Q-TOF-MS) system for the analysis of complex samples of hydrophilic compounds. A TSKgel Amide-80 column was employed as the first dimension, and a short PolyHydroxyethyl A column was as the second dimension. The column system showed moderate orthogonality at defined operational conditions. A high speed Q-TOF-MS detector as a third complementary dimension significantly improved the peak capacity. The separation capability of the developed HILICxHILIC-Q-TOF-MS system was tested by separating an extract from Quillaja saponaria. The major components, quillaja saponins, in the extract were well identified by means of [M-H](-) ions, characteristic product ions, and their two-dimensional retention behaviors. Several pairs of isomers, which were often co-eluted on conventional LC-MS methods and had similar fragmentation characteristics in MS/MS spectra, were well separated on the two-dimensional system based on their different hydrophilicity. The developed comprehensive two-dimensional HILIC system demonstrates unique selectivity for hydrophilic compounds and satisfactory peak capacity and resolution for analogues by making sufficient use of two-dimensional separation plane.

  19. Interfacial properties of Quillaja saponins and its use for micellisation of lutein esters.

    PubMed

    Tippel, Janine; Lehmann, Maren; von Klitzing, Regine; Drusch, Stephan

    2016-12-01

    Natural food colourants, colouring foods and bioactive food ingredients need to be solubilised for their incorporation in food. Aim of the present study was to investigate the micelle-forming properties of saponins from Quillaja saponaria Mollina (QS) in order to solubilise a lutein ester extract for its incorporation in food matrices. QS showed a high surface activity and functionality with respect to micellisation as derived from interfacial tension measurements and subsequent data fitting to the classical Frumkin model. The composition of the aqueous phase affected the lutein ester incorporation as revealed by particle size, zeta potential and colour measurements. In terms of morphology of lutein ester loaded saponin micelles (LMS), cryo-TEM micrographs showed depending on the composition of the medium both, spherical and elongated branched micelles.

  20. Anti-Trichomonas vaginalis activity of saponins from Quillaja, Passiflora, and Ilex species.

    PubMed

    Rocha, Tábitha Dahmer; de Brum Vieira, Patrícia; Gnoatto, Simone Cristina Baggio; Tasca, Tiana; Gosmann, Grace

    2012-06-01

    Trichomonas vaginalis is a flagellated protozoan that causes trichomonosis, the most prevalent non-viral STD worldwide. The pathogen has been associated with serious health consequences including predisposition to cervical cancer and adverse pregnancy outcomes and infertility. It also acts as a co-factor in HIV transmission and acquisition. The 5-nitroimidazole drugs are used in the treatment, however, treatment noncompliance is observed, and a growing number of T. vaginalis isolates resistant to the drugs have been related. Saponins are natural products possessing many biological activities such as antiprotozoan activity. The aim of this study was to evaluate the anti-T. vaginalis activity of saponins from Quillaja, Passiflora, and Ilex species. Saponins from Passiflora alata and Quillaja saponaria presented the best anti-T. vaginalis activity (MIC = 0.025%). In addition, all samples induced erythrocyte lysis and LDH release. As far as we know, this is the first report demonstrating the potential anti-T. vaginalis activity of these saponins.

  1. Influence of surfactant composition on physical and oxidative stability of Quillaja saponin-stabilized lipid particles with encapsulated ω-3 fish oil.

    PubMed

    Salminen, Hanna; Aulbach, Susanne; Leuenberger, Bruno H; Tedeschi, Concetta; Weiss, Jochen

    2014-10-01

    The purpose of this study was to investigate the potential of a saponin-rich extract of Quillaja saponaria to replace bile salts in the surfactant formulations for stabilization of nanostructured lipid carriers (NLC). The influence of Quillaja extract and/or high-melting lecithin at different concentrations on physical and oxidative stability was evaluated in (i) NLC containing tristearin and ω-3 fish oil, (ii) ω-3 fish oil-in-water emulsion, and (iii) solid lipid nanoparticles (SLN) containing tristearin. Best physical, polymorphic and oxidative stability of NLC were achieved with a surfactant combination of 2.4% (w/w) Quillaja extract and 0.6% (w/w) high-melting lecithin. The results showed that encapsulation of ω-3 fish oil into NLC inhibited the formation of lipid hydroperoxides, propanal and hexanal by 72, 53 and 57%, respectively, compared to the fish oil-in-water emulsion prepared with the same surfactants. This indicated that the low oxidation observed in NLC cannot be due to potential antioxidative effects of the surfactant combination itself. Evidence is accumulating that tristearin is able to form a protective shell around the ω-3 fish oil, when crystallization is induced via high-melting phospholipids in the solidified interfacial layer. Copyright © 2014 Elsevier B.V. All rights reserved.

  2. Accumulation of a bioactive triterpene saponin fraction of Quillaja brasiliensis leaves is associated with abiotic and biotic stresses.

    PubMed

    de Costa, Fernanda; Yendo, Anna Carolina Alves; Fleck, Juliane Deise; Gosmann, Grace; Fett-Neto, Arthur Germano

    2013-05-01

    The saponins from leaves of Quillaja brasiliensis, a native species from Southern Brazil, show structural and functional similarities to those of Quillaja saponaria barks, which are currently used as adjuvants in vaccine formulations. The accumulation patterns of an immunoadjuvant fraction of leaf triterpene saponins (QB-90) in response to stress factors were examined, aiming at understanding the regulation of accumulation of these metabolites. The content of QB-90 in leaf disks was significantly increased by application of different osmotic stress agents, such as sorbitol, sodium chloride and polyethylene glycol in isosmotic concentrations. Higher yields of bioactive saponins were also observed upon exposure to salicylic acid, jasmonic acid, ultrasound and UV-C light. Experiments with shoots indicated a significant increase in QB-90 yields with moderate increases in white light irradiance and by mechanical damage applied to leaves. The increased accumulation of these terpenes may be part of a defense response. The results herein described may contribute to further advance knowledge on the regulation of accumulation of bioactive saponins, and at defining strategies to improve yields of these useful metabolites.

  3. Novel ISCOMs from Quillaja brasiliensis saponins induce mucosal and systemic antibody production, T-cell responses and improved antigen uptake.

    PubMed

    Cibulski, Samuel Paulo; Mourglia-Ettlin, Gustavo; Teixeira, Thais Fumaco; Quirici, Lenora; Roehe, Paulo Michel; Ferreira, Fernando; Silveira, Fernando

    2016-02-24

    In the last decades, significant efforts have been dedicated to the search for novel vaccine adjuvants. In this regard, saponins and its formulations as "immunostimulating complexes" (ISCOMs) have shown to be capable of stimulating potent humoral and cellular immune responses, enhanced cytokine production and activation of cytotoxic T cells. The immunological activity of ISCOMs formulated with a saponin fraction extracted from Quillaja brasiliensis (QB-90 fraction) as an alternative to classical ISCOMs based on Quil A(®) (IQA) is presented here. The ISCOMs prepared with QB-90, named IQB-90, typically consist of 40-50 nm, spherical, cage-like particles, built up by QB-90, cholesterol, phospholipids and antigen (ovalbumin, OVA). These nanoparticles were efficiently uptaken in vitro by murine bone marrow-derived dendritic cells. Subcutaneously inoculated IQB-90 induced strong serum antibody responses encompassing specific IgG1 and IgG2a, robust DTH reactions, significant T cell proliferation and increases in Th1 (IFN-γ and IL-2) cytokine responses. Intranasally delivered IQB-90 elicited serum IgG and IgG1, and mucosal IgA responses at distal systemic sites (nasal passages, large intestine and vaginal lumen). These results indicate that IQB-90 is a promising alternative to classic ISCOMs as vaccine adjuvants, capable of enhancing humoral and cellular immunity to levels comparable to those induced by ISCOMs manufactured with Quillaja saponaria saponins. Copyright © 2016 Elsevier Ltd. All rights reserved.

  4. A rabies vaccine adjuvanted with saponins from leaves of the soap tree (Quillaja brasiliensis) induces specific immune responses and protects against lethal challenge.

    PubMed

    Yendo, Anna Carolina A; de Costa, Fernanda; Cibulski, Samuel P; Teixeira, Thais F; Colling, Luana C; Mastrogiovanni, Mauricio; Soulé, Silvia; Roehe, Paulo M; Gosmann, Grace; Ferreira, Fernando A; Fett-Neto, Arthur G

    2016-04-29

    Quillaja brasiliensis (Quillajaceae) is a saponin producing species native from southern Brazil and Uruguay. Its saponins are remarkably similar to those of Q. saponaria, which provides most of the saponins used as immunoadjuvants in vaccines. The immunostimulating capacities of aqueous extract (AE) and purified saponin fraction (QB-90) obtained from leaves of Q. brasiliensis were favorably comparable to those of a commercial saponin-based adjuvant preparation (Quil-A) in experimental vaccines against bovine herpesvirus type 1 and 5, poliovirus and bovine viral diarrhea virus in mice model. Herein, the immunogenicity and protection efficacy of rabies vaccines adjuvanted with Q. brasiliensis AE and its saponin fractions were compared with vaccines adjuvanted with either commercial Quil-A or Alum. Mice were vaccinated with one or two doses (on days 0 and 14) of one of the different vaccines and serum levels of total IgG, IgG1 and IgG2a were quantified over time. A challenge experiment with a lethal dose of rabies virus was carried out with the formulations. Viral RNA detection in the brain of mice was performed by qPCR, and RNA copy-numbers were quantified using a standard curve of in vitro transcribed RNA. All Q. brasiliensis saponin-adjuvanted vaccines significantly enhanced levels of specific IgG isotypes when compared with the no adjuvant group (P ≤ 0.05). Overall, one or two doses of saponin-based vaccine were efficient to protect against the lethal rabies exposure. Both AE and saponin fractions from Q. brasiliensis leaves proved potent immunological adjuvants in vaccines against a lethal challenge with a major livestock pathogen, hence confirming their value as competitive or complementary sustainable alternatives to saponins of Q. saponaria.

  5. Miscibility of Quillaja Saponins with other Co-surfactants under Different pH Values.

    PubMed

    Reichert, Corina L; Salminen, Hanna; Leuenberger, Bruno H; Hinrichs, Jörg; Weiss, Jochen

    2015-11-01

    The miscibility behavior of mixed surfactant systems and the influence of extrinsic parameters are crucial for their application as emulsifiers. Therefore, the objective of this study was to evaluate the miscibility behavior of mixed systems composed of commercial Quillaja saponin and a co-surfactant, namely sodium caseinate, pea protein, rapeseed lecithin, or egg lecithin. These mixtures were evaluated macro- and microscopically at different concentration ratios (maximum concentration 5% w/v) at pH 3, 5, and 7 at 25 °C. The individual ingredients were also assessed for their charge properties and surface hydrophobicity. The results showed that Quillaja saponin-caseinate mixtures were miscible only at pH 7, and showed aggregation and precipitation at lower pH due to increasing electrostatic attraction forces. Rheological measurements showed that Quillaja saponin-pea protein mixtures formed gelled structures at all tested pH values mainly via association of hydrophobic patches. Quillaja saponins mixed with rapeseed lecithin were miscible at all tested pH values due to electrostatic repulsion. Quillaja saponin-egg lecithin mixtures aggregated independent of pH and concentration ratio. The microscopic analysis revealed that the lower the pH and the higher the Quillaja saponin ratio, the denser were the formed Quillaja saponin-egg lecithin aggregates. The results are summarized in ternary phase diagrams that provide a useful tool in selecting a surfactant system for food applications. © 2015 Institute of Food Technologists®

  6. Hemolytic and antimicrobial activities differ among saponin-rich extracts from guar, quillaja, yucca, and soybean.

    PubMed

    Hassan, Sherif M; Byrd, James A; Cartwright, Aubry L; Bailey, Chris A

    2010-10-01

    Hemolytic and antibacterial activities of eight serial concentrations ranged from 5-666 microg/mL of saponin-rich extracts from guar meal (GM), quillaja, yucca, and soybean were tested in 96-well plates and read by enzyme-linked immunosorbent assay plate-well as 650 nm. Hemolytic assay used a 1% suspension of chicken red blood cells with water and phosphate buffered saline as positive and negative controls, respectively. Antibacterial activity against Staphylococcus aureus, Salmonella typhimurium, and Escherichia coli were evaluated using ampicillin and bacteria without saponin-rich extract as positive and negative controls, respectively. The 100% MeOH GM and commercial quillaja saponin-rich extracts were significantly the highest in both hemolytic and antibacterial activities against all bacteria at the same concentration tested. Soybean saponin-rich extract had no antibacterial activity against any of the bacteria at the concentrations tested while yucca saponin-rich extract had no antibacterial activity against the gram-negative bacteria at the concentrations tested. GM and quillaja saponin-rich extracts were hemolytic, while yucca and soybean saponin-rich extracts were not hemolytic at the concentrations tested. No saponin-rich extract source had antibacterial activity against S. typhimurium or E. coli at the concentrations tested. Both GM and quillaja saponin-rich extracts exhibited antibacterial activity against S. aureus. Saponin-rich extracts from different plant sources have different hemolytic and antibacterial activities.

  7. Polymorphic Microsatellite Markers for the Tetrapolar Anther-Smut Fungus Microbotryum saponariae Based on Genome Sequencing

    PubMed Central

    Fortuna, Taiadjana M.; Snirc, Alodie; Badouin, Hélène; Gouzy, Jérome; Siguenza, Sophie; Esquerre, Diane; Le Prieur, Stéphanie; Shykoff, Jacqui A.; Giraud, Tatiana

    2016-01-01

    Background Anther-smut fungi belonging to the genus Microbotryum sterilize their host plants by aborting ovaries and replacing pollen by fungal spores. Sibling Microbotryum species are highly specialized on their host plants and they have been widely used as models for studies of ecology and evolution of plant pathogenic fungi. However, most studies have focused, so far, on M. lychnidis-dioicae that parasitizes the white campion Silene latifolia. Microbotryum saponariae, parasitizing mainly Saponaria officinalis, is an interesting anther-smut fungus, since it belongs to a tetrapolar lineage (i.e., with two independently segregating mating-type loci), while most of the anther-smut Microbotryum fungi are bipolar (i.e., with a single mating-type locus). Saponaria officinalis is a widespread long-lived perennial plant species with multiple flowering stems, which makes its anther-smut pathogen a good model for studying phylogeography and within-host multiple infections. Principal Findings Here, based on a generated genome sequence of M. saponariae we developed 6 multiplexes with a total of 22 polymorphic microsatellite markers using an inexpensive and efficient method. We scored these markers in fungal individuals collected from 97 populations across Europe, and found that the number of their alleles ranged from 2 to 11, and their expected heterozygosity from 0.01 to 0.58. Cross-species amplification was examined using nine other Microbotryum species parasitizing hosts belonging to Silene, Dianthus and Knautia genera. All loci were successfully amplified in at least two other Microbotryum species. Significance These newly developed markers will provide insights into the population genetic structure and the occurrence of within-host multiple infections of M. saponariae. In addition, the draft genome of M. saponariae, as well as one of the described markers will be useful resources for studying the evolution of the breeding systems in the genus Microbotryum and the

  8. Rhizosphere bacteriome of the medicinal plant Sapindus saponaria L. revealed by pyrosequencing.

    PubMed

    Garcia, A; Polonio, J C; Polli, A D; Santos, C M; Rhoden, S A; Quecine, M C; Azevedo, J L; Pamphile, J A

    2016-11-03

    Sapindus saponaria L. of Sapindaceae family is popularly known as soldier soap and is found in Central and South America. A study of such medicinal plants might reveal a more complex diversity of microorganisms as compared to non-medicinal plants, considering their metabolic potential and the chemical communication between their natural microbiota. Rhizosphere is a highly diverse microbial habitat with respect to both the diversity of species and the size of the community. Rhizosphere bacteriome associated with medicinal plant S. saponaria is still poorly known. The objective of this study was to assess the rhizosphere microbiome of the medicinal plant S. saponaria using pyrosequencing, a culture-independent approach that is increasingly being used to estimate the number of bacterial species present in different environments. In their rhizosphere microbiome, 26 phyla were identified from 5089 sequences of 16S rRNA gene, with a predominance of Actinobacteria (33.54%), Acidobacteria (22.62%), and Proteobacteria (24.72%). The rarefaction curve showed a linear increase, with 2660 operational taxonomic units at 3% distance sequence dissimilarity, indicating that the rhizosphere microbiome associated with S. saponaria was highly diverse with groups of bacteria important for soil management, which could be further exploited for agricultural and biotechnological purposes.

  9. Saponaria officinalis L. extract: Surface active properties and impact on environmental bacterial strains.

    PubMed

    Smułek, Wojciech; Zdarta, Agata; Pacholak, Amanda; Zgoła-Grześkowiak, Agnieszka; Marczak, Łukasz; Jarzębski, Maciej; Kaczorek, Ewa

    2017-02-01

    Plant-derived surfactants are characterised by low toxicity, high biodegradability and environmental compatibility. They therefore have many applications; for instance, they can be used in bioremediation to accelerate biodegradation processes, especially of hydrophobic pollutants. This paper analyses the properties of an extract from Saponaria officinalis L. containing saponins and its impact on bacterial strains isolated from soil, as well as its potential for application in hydrocarbon bioremediation. The tested extract from Saponaria officinalis L. contains gypsogenin, hederagenin, hydroxyhederagenin and quillaic acid aglycone structures and demonstrates good emulsification properties. Contact with the extract led to modification of bacterial cell surface properties. A decrease in cell surface hydrophobicity and an increase in membrane permeability were recorded in the experiments. An increase of up to 63% in diesel oil biodegradation was also recorded for Pseudomonas putida DA1 on addition of 1gL(-1) of saponins from Saponaria officinalis L. Saponaria extract showed no toxic impact on the tested environmental bacterial strains at the concentration used in the biodegradation process.

  10. Spermicidal and anti-Trichomonas vaginalis activity of Brazilian Sapindus saponaria

    PubMed Central

    2013-01-01

    Background Sapindus saponaria is used traditionally for curing ulcers, external wounds and inflammations. The spermicidal and anti-Trichomonas activity of S. saponaria and its effect on Lactobacillus acidophilus were evaluated. Methods Water-ethanol (WE) and butanolic (BE) extracts, as well as a purified sample of saponins (SP) from S. saponaria were tested for spermicidal and anti-Trichomonas activity and for their effect on L. acidophilus. Results WE, BE and SP immobilized spermatozoa at a minimum effective concentration (MEC) of 2.5 (gram %) for extracts and 1.25 (gram %) for SP. The effective concentrations that caused 50% immobilization of spermatozoa (EC50) were 0.5 (gram %) for WE and SP, and 0.1 (gram %) for BE. The compounds were effective against Trichomonas vaginalis (Minimum Inhibitory Concentration = 0.156 mg/mL for WE and BE, and 0.078 mg/mL for SP against a clinical strain (CS); and 0.312, 0.156 and 0.078 mg/mL for WE, BE and SP, respectively, against an ATCC strain). In all concentrations tested, the growth of L. acidophilus was not reduced. Conclusion The in vitro study proved the spermicidal and anti-Trichomonas activity of S. saponaria. Complementary in vivo studies should be made for establish the use as a vaginal spermicide, particularly in Brazil and Latin America. PMID:23890053

  11. Candida albicans PROTEIN PROFILE CHANGES IN RESPONSE TO THE BUTANOLIC EXTRACT OF Sapindus saponariaL.

    PubMed Central

    FIORINI, Adriana; ROSADO, Fabio Rogério; BETTEGA, Eliane Martins da Silva; MELO, Kátia Cristina Sibin; KUKOLJ, Caroline; BONFIM-MENDONÇA, Patrícia de Souza; SHINOBU-MESQUITA, Cristiane Suemi; GHIRALDI, Luciana Dias; CAMPANERUT, Paula Aline Zanetti; CAPOCI, Isis Regina Grenier; GODOY, Janine Silva Ribeiro; FERREIRA, Izabel Cristina Piloto; SVIDZINSKI, Terezinha Inez Estivalet

    2016-01-01

    Candida albicans is an opportunistic human pathogen that is capable of causing superficial and systemic infections in immunocompromised patients. Extracts of Sapindus saponaria have been used as antimicrobial agents against various organisms. In the present study, we used a combination of two-dimensional polyacrylamide gel electrophoresis (2D-PAGE) and matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) to identify the changes in protein abundance of C. albicans after exposure to the minimal inhibitory concentration (MIC) and sub-minimal inhibitory concentration (sub-MIC) of the butanolic extract (BUTE) of S. saponaria and also to fluconazole. A total of six different proteins with greater than 1.5 fold induction or repression relative to the untreated control cells were identified among the three treatments. In general, proteins/enzymes involved with the glycolysis (GPM1, ENO1, FBA1), amino acid metabolism (ILV5, PDC11) and protein synthesis (ASC1) pathways were detected. In conclusion, our findings reveal antifungal-induced changes in protein abundance of C. albicans. By using the previously identified components of the BUTE of S. saponaria(e.g., saponins and sesquiterpene oligoglycosides), it will be possible to compare the behavior of compounds with unknown mechanisms of action, and this knowledge will help to focus the subsequent biochemical work aimed at defining the effects of these compounds. PMID:27074319

  12. Candida albicans PROTEIN PROFILE CHANGES IN RESPONSE TO THE BUTANOLIC EXTRACT OF Sapindus saponariaL.

    PubMed

    Fiorini, Adriana; Rosado, Fabio Rogério; Bettega, Eliane Martins da Silva; Melo, Kátia Cristina Sibin; Kukolj, Caroline; Bonfim-Mendonça, Patrícia de Souza; Shinobu-Mesquita, Cristiane Suemi; Ghiraldi, Luciana Dias; Campanerut, Paula Aline Zanetti; Capoci, Isis Regina Grenier; Godoy, Janine Silva Ribeiro; Ferreira, Izabel Cristina Piloto; Svidzinski, Terezinha Inez Estivalet

    2016-01-01

    Candida albicans is an opportunistic human pathogen that is capable of causing superficial and systemic infections in immunocompromised patients. Extracts of Sapindus saponaria have been used as antimicrobial agents against various organisms. In the present study, we used a combination of two-dimensional polyacrylamide gel electrophoresis (2D-PAGE) and matrix-assisted laser desorption ionization-time of flight mass spectrometry (MALDI-TOF MS) to identify the changes in protein abundance of C. albicans after exposure to the minimal inhibitory concentration (MIC) and sub-minimal inhibitory concentration (sub-MIC) of the butanolic extract (BUTE) of S. saponaria and also to fluconazole. A total of six different proteins with greater than 1.5 fold induction or repression relative to the untreated control cells were identified among the three treatments. In general, proteins/enzymes involved with the glycolysis (GPM1, ENO1, FBA1), amino acid metabolism (ILV5, PDC11) and protein synthesis (ASC1) pathways were detected. In conclusion, our findings reveal antifungal-induced changes in protein abundance of C. albicans. By using the previously identified components of the BUTE of S. saponaria(e.g., saponins and sesquiterpene oligoglycosides), it will be possible to compare the behavior of compounds with unknown mechanisms of action, and this knowledge will help to focus the subsequent biochemical work aimed at defining the effects of these compounds.

  13. Fractionation, structural studies, and immunological characterization of the semi-synthetic Quillaja saponins derivative GPI-0100.

    PubMed

    Marciani, Dante J; Reynolds, Robert C; Pathak, Ashish K; Finley-Woodman, Kyra; May, Richard D

    2003-09-08

    Unfractionated GPI-0100 (UFGPI-0100) containing semi-synthetic derivatives of deacylated Quillaja saponins (DS saponins) modified at the glucuronic acid residue was resolved by reverse phase low-pressure liquid chromatography (RP-LPLC) into two fractions, RP18-1 and RP18-2, with different compositions and adjuvanticity. The fraction RP18-1 contained DS saponin adducts of N-dicyclohexylurea, and stimulated Th2 immunity with production of IgG1, while the RP18-2 fraction contained the dodecylamide derivatives of DS saponins and stimulated Th1 immunity with production of IgG2a, IFN-gamma, IL-2, and CTL. The strong immune stimulatory properties of RP18-2, relative to RP18-1, and the formation of RP18-1/RP18-2 mixed micelles may account for the effective stimulation of Th1 immunity by UFGPI-0100. UFGPI-0100 was free of acylated quillaja saponin components, including the more stable QS-7.

  14. Cellular Structural Changes in Candida albicans Caused by the Hydroalcoholic Extract from Sapindus saponaria L.

    PubMed

    Shinobu-Mesquita, Cristiane S; Bonfim-Mendonça, Patricia S; Moreira, Amanda L; Ferreira, Izabel C P; Donatti, Lucelia; Fiorini, Adriana; Svidzinski, Terezinha I E

    2015-05-22

    Vulvovaginal candidiasis (VVC) is a disease caused by the abnormal growth of yeast-like fungi in the mucosa of the female genital tract. Candida albicans is the principal etiological agent involved in VVC, but reports have shown an increase in the prevalence of Candida non-C. albicans (CNCA) cases, which complicates VVC treatment because CNCA does not respond well to antifungal therapy. Our group has reported the in vitro antifungal activity of extracts from Sapindus saponaria L. The present study used scanning electron microscopy and transmission electron microscopy to further evaluate the antifungal activity of hydroalcoholic extract from S. saponaria (HE) against yeast obtained from VVC and structural changes induced by HE. We observed the antifungal activity of HE against 125 vaginal yeasts that belonged to four different species of the Candida genus and S. cerevisae. The results suggest that saponins that are present in HE act on the cell wall or membrane of yeast at the first moments after contact, causing damage to these structures and cell lysis.

  15. Immunization Against Cutaneous Leishmaniasis by Alginate Microspheres Loaded With Autoclaved Leishmania Major (ALM) and Quillaja Saponins.

    PubMed

    Tafaghodi, Mohsen; Eskandari, Maryam; Khamesipour, Ali; Jaafari, Mahmoud Reza

    2016-01-01

    Leishmania antigens are weak immunogens and need to be potentiated by various adjuvants and delivery systems. Alginate microspheres as antigen delivery system and Quillaja saponins (QS) as immunoadjuvant have been used to enhance the immune response against Autoclaved Leishmania major (ALM). Microspheres were prepared by an emulsification technique and characterized for size, encapsulation efficiency and release profile of encapsulates. BALB/c mice were immunized three times in 3-weeks intervals using ALM plus QS loaded microspheres [(ALM+QS)ALG], ALM encapsulated with alginate microspheres [(ALM)ALG], (ALM)ALG + QS, ALM + QS, ALM alone or PBS. The intensity of infection induced by L. major challenge was assessed by measuring size of footpad swelling. The strongest protection, showed by significantly (P < 0.05) smaller footpad, were observed in mice immunized with (ALM)ALG+QS. The (ALM+QS)ALG, ALM and PBS groups showed the least protection and highest swelling, while the (ALM)ALG and ALM+QS showed an intermediate protection with no significant difference. The mice immunized with (ALM+QS)ALG showed the highest IgG2a/IgG1 ratio (P<0.05). The highest IFN-γ and IL-4 production was seen in ALM+QS (P<0.01). It is concluded that QS adjuvant has a mixed Th1/Th2 effect and has increased both humoral and cellular immune responses.

  16. Quillaja Saponin Variants with Central Glycosidic Linkage Modifications Exhibit Distinct Conformations and Adjuvant Activities

    PubMed Central

    Walkowicz, William E.; Fernández-Tejada, Alberto; George, Constantine; Corzana, Francisco; Jiménez-Barbero, Jesús; Gin, David Y.

    2016-01-01

    Immunological adjuvants such as the saponin natural product QS-21 help stimulate the immune response to co-administered antigens and have become increasingly important in the development of prophylactic and therapeutic vaccines. However, clinical use of QS21 is encumbered by chemical instability, dose-limiting toxicity, and low-yielding purification from the natural source. Previous studies of structure–activity relationships in the four structural domains of QS-21 have led to simplified, chemically stable variants that retain potent adjuvant activity and low toxicity in mouse vaccination models. However, modification of the central glycosyl ester linkage has not yet been explored. Herein, we describe the design, synthesis, immunologic evaluation, and molecular dynamics analysis of a series of novel QS-21 variants with different linker lengths, stereochemistry, and flexibility to investigate the role of this linkage in saponin adjuvant activity and conformation. Despite relatively conservative structural modifications, these variants exhibit striking differences in in vivo adjuvant activity that correlate with specific conformational preferences. These results highlight the junction of the triterpene and linear oligosaccharide domains as playing a critical role in the immunoadjuvant activity of the Quillaja saponins and also suggest a mechanism of action involving interaction with a discrete macromolecular target, in contrast to the non-specific mechanisms of emulsion-based adjuvants. PMID:27014435

  17. MolView users guide

    SciTech Connect

    Walenz, B.P.

    1996-06-01

    A system for viewing molecular data in a CAVE virtual reality environment is presented. The system, called MolView, consists of a frontend driver program that prepares the data and a backend CAVE program that displays the data. Both are written so that modifications and extensions are relatively easy to accomplish.

  18. Anti-inflammatory and antioxidant effects of Aloe saponaria Haw in a model of UVB-induced paw sunburn in rats.

    PubMed

    Silva, Mariane Arnoldi; Trevisan, Gabriela; Hoffmeister, Carin; Rossato, Mateus Fortes; Boligon, Aline Augusti; Walker, Cristiani Isabel Banderò; Klafke, Jonatas Zeni; Oliveira, Sara Marchesan; Silva, Cássia Regina; Athayde, Margareth Linde; Ferreira, Juliano

    2014-04-05

    Ultraviolet B (UVB) irradiation mainly affects biological tissues by inducing an increase in reactive oxygen species (ROS) production which leads to deleterious outcomes for the skin, including pain and inflammation. As a protective strategy, many studies have focused on the use of natural products. The aim of this study was to investigate the effects of Aloe saponaria on nociceptive, inflammatory, and oxidative parameters in a model of UVB-induced sunburn in adult male Wistar rats. Sunburned animals were topically treated with vehicle (base cream), 1% silver sulfadiazine (positive control) or A. saponaria (10%) once a day for 6days. UVB-induced nociception (allodynia and hyperalgesia), inflammation (edema and leukocyte infiltration) and oxidative stress (increases in H2O2, protein carbonyl levels and lipid peroxidation and a decrease in non protein thiol content) were reduced by both A. saponaria and sulfadiazine topical treatment. Furthermore, A. saponaria or its constituents aloin and rutin reduced the oxidative stress induced by H2O2 in skin homogenates in vitro. Our results demonstrate that topical A. saponaria treatment displayed anti-nociceptive and anti-inflammatory effects in a UVB-induced sunburn model, and these effects seem to be related to its antioxidant components.

  19. In vivo activity of Sapindus saponaria against azole-susceptible and -resistant human vaginal Candida species

    PubMed Central

    2011-01-01

    Background Study of in vivo antifungal activity of the hydroalcoholic extract (HE) and n-BuOH extract (BUTE) of Sapindus saponaria against azole-susceptible and -resistant human vaginal Candida spp. Methods The in vitro antifungal activity of HE, BUTE, fluconazole (FLU), and itraconazole (ITRA) was determined by the broth microdilution method. We obtained values of minimal inhibitory concentration (MIC) and minimum fungicide concentration (MFC) for 46 strains of C. albicans and 10 of C. glabrata isolated from patients with vulvovaginal candidiasis (VVC). VVC was induced in hyperestrogenic Wistar rats with azole-susceptible C. albicans (SCA), azole-resistant C. albicans (RCA), and azole-resistant C. glabrata (RCG). The rats were treated intravaginally with 0.1 mL of HE or BUTE at concentrations of 1%, 2.5% and 5%; 100 μg/mL of FLU (treatment positive control); or distilled water (negative control) at 1, 24, and 48 h after induction of the infection, and the progress of VVC was monitored by culturing and scanning electron microscopy (SEM). The toxicity was evaluated in cervical cells of the HeLa cell line. Results The extracts showed in vitro inhibitory and fungicidal activity against all the isolates, and the MIC and MFC values for the C. glabrata isolates were slightly higher. In vivo, the SCA, RCA, and RCG infections were eliminated by 21 days post-infection, with up to 5% HE and BUTE, comparable to the activity of FLU. No cytotoxic action was observed for either extract. Conclusions Our results demonstrated that HE and BUTE from S. saponaria show inhibitory and fungicidal activity in vitro, in addition to in vivo activity against azole-resistant vaginal isolates of C. glabrata and azole-susceptible and resistant isolates of C. albicans. Also considering the lack of cytotoxicity and the low concentrations of the extracts necessary to eliminate the infection in vivo, HE and BUTE show promise for continued studies with purified antifungal substances in VVC yeast

  20. Is fucose the answer to the immunomodulatory paradox of Quillaja saponins?

    PubMed

    Marciani, Dante J

    2015-12-01

    Quillaja saponins, e.g. QS-21, are immunomodulating aldehyde-carrying triterpene glycosides, which depending on the acylation state of their single fucosyl residue (Fucp) induce either Th1/Th2 or Th2 immunity. Indeed, their changes in immunomodulation or adjuvanticity from Th1/Th2 to sole Th2 immunity, correlate with the presence of acylated and de-acylated Fucp residues, respectively. Thus, it is possible to infer that the single Fucp residue is responsible for the Th2 immunity biasing induced by de-acylated Q. saponins (QT-0101). That removal of the fucosylated oligosaccharide from de-acylated Q. saponins results once more in the induction of Th1/Th2 immunity supports the Fucp role in polarizing the response toward Th2 immunity. From structural and functional analogies with the helminths' fucosylated glycans, it is possible to infer that these saponins' Fucp must bind to the lectin DC-SIGN on dendritic cells (DC). This binding to DC-SIGN, a C-type lectin that shows significant pliability in its binding interactions, must result in polarization toward Th2 while inhibiting Th1 immunity. Apparently, acylation of the Fucp by large fatty acids sterically hinders this sugar from binding to DC-SIGN, preventing a biasing to Th2 immunity. Evidently, de-acylation of Q. saponins may negatively affect vaccines requiring Th1 immunity for immune protection, particularly those against pathogens that use DC-SIGN to infect DCs and modulate Th2 immunity. However, it could be valuable in vaccines that require a sole Th2 immunity, like those against proteinopathies, e.g. Alzheimer's disease. Hence, it would valuable to elucidate the possible interactions between DC-SIGN and the QT-0101 immunomodulator. Copyright © 2015 Elsevier B.V. All rights reserved.

  1. Antifungal activity of the extracts and saponins from Sapindus saponaria L.

    PubMed

    Tsuzuki, Joyce K; Svidzinski, Terezinha I E; Shinobu, Cristiane S; Silva, Luiz F A; Rodrigues-Filho, Edson; Cortez, Diógenes A G; Ferreira, Izabel C P

    2007-12-01

    Extracts from the dried pericarp of Sapindus saponaria L. (Sapindaceae) fruits were investigated for their antifungal activity against clinical isolates of yeasts Candida albicans and C. non-albicans from vaginal secretions of women with Vulvovaginal Candidiasis. Four clinical isolates of C. albicans, a single clinical isolated of each of the species C. parapsilosis, C. glabrata, C. tropicalis, and the strain of C. albicans ATCC 90028 were used. The hydroalcoholic extract was bioactivity-directed against a clinical isolate of C. parapsilosis, and showed strong activity. The n-BuOH extract and one fraction showed strong activity against all isolates tested. Further column-chromatography on silica gel separation of this fraction afforded two pure triterpene acetylated saponins: 3-O-(4-acetyl-beta-D-xylopyranosyl)-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranosyl-hederagenin (1) and 3-O-(3,4-di-acetyl-beta-D-xylopyranosyl)-(1->3)-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabynopyranosyl-hederagenin (2). The structures of the compounds were based on spectral data ((1)H and 13C NMR, HSQC, HMBC and MS), and on with literature. The saponins isolated showed strong activity against C. parapsilosis.

  2. Saponaria pumila (caryophyllaceae) and the ice age in the European alps.

    PubMed

    Tribsch, Andreas; Schönswetter, Peter; Stuessy, Tod F

    2002-12-01

    The polymerase chain reaction (PCR)-based amplified fragment length polymorphism (AFLP) technique was applied to elucidate the glacial history of the alpine cushion plant Saponaria pumila in the European Alps. Special emphasis was given to a dense sampling of populations. Our data support a survival of S. pumila during the last ice age in at least three refugia, which are characterized by unique marker sets. Patterns of genetic diversity and divergence can be explained by survival in peripheral refugia and additional in situ survival within the ice sheet on peripheral nunataks. A nunatak survival in interior parts of the Alps needs not be postulated to explain our results. The level of genetic diversity is dramatically different between populations (Shannon's diversity index: 0.87-19.86). Some peripheral populations are characterized by a high number of rare fragments indicating long isolation, but not necessarily by a high level of genetic diversity. Parts of the present distributional area were recolonized via recent long-distance dispersal, leading to severely bottlenecked populations lacking private or rare fragments. The combination of our data with palaeogeological and palaeoclimatological evidence allows us to confine Pleistocene refugia to certain regions and to draw a detailed scenario of the glacial and postglacial history of S. pumila.

  3. Toxicity and dose determination of quillaja saponin, aluminum hydroxide and squalene in olive flounder (Paralichthys olivaceus).

    PubMed

    Vinay, Tharabenahalli-Nagaraju; Park, Chang-Su; Kim, Heung-Yun; Jung, Sung-Ju

    2014-03-15

    Adjuvants are substances added to vaccines to enhance the immune response of a given antigen. Most of the adjuvants are toxic at certain doses, and toxicity varies in different species. Moreover, there are no standard dosage limits set for adjuvant use in fish vaccines. We evaluated the acute toxicity, serum enzymes (AST/ALT) indicating hepatic injury and histopathological changes due to intra-peritoneal administration of different concentrations of a panel of adjuvants including quillaja saponin, aluminum hydroxide, squalene emulsion and Freund's incomplete adjuvant (FIA) with a dose ranging study of saponin (500, 160, 50, 16 and 5μgfish(-1)), aluminum hydroxide (5000, 1600, 500, 160 and 50μgfish(-1)), squalene emulsion (20, 10 and 5%), and FIA to determine the acceptable dosage for vaccination in olive flounder (Paralichthys olivaceus) fingerlings measuring 4.66±0.41g, 8.47±0.42cm. Saponin was highly toxic with a LD50 of approximately 105μgfish(-1) (22.4mgkg(-1)) causing severe histological damage and AST level was high at dose above 16μgfish(-1) and ALT, specific for liver damage was high only at 160μgfish(-1) (11U/L) and was safe at 5μgfish(-1). Aluminum hydroxide was toxic at 5000μgfish(-1) and was acceptable at dose below 1600μgfish(-1) with moderate histology and AST/ALT levels similar with control. Squalene emulsion showed increased inflammation at 20% and 10% emulsions and the inflammatory response was mild at a concentration of 5% oil emulsion and AST/ALT levels being similar to control in 10% and 5% emulsions and elevated in 20% on both sampling days. FIA was not lethal, but induced severe inflammation at injection site and around blood vessels. In comparison to FIA, saponin found to be safe at dose of 5μgfish(-1), aluminum hydroxide below 1600μgfish(-1), and squalene at 5% emulsion and could be accepted for vaccination studies. These results provide an insight for the selection of safer dose of adjuvants for intra-peritoneal vaccination of

  4. Acyclic Sesquiterpenes from the Fruit Pericarp of Sapindus saponaria Induce Ultrastructural Alterations and Cell Death in Leishmania amazonensis

    PubMed Central

    Moreira, Amanda Louzano; Scariot, Débora Botura; Pelegrini, Bruna Luíza; Ueda-Nakamura, Tânia

    2017-01-01

    Previous studies reported antiprotozoal activities of Sapindus saponaria L. The aim of this work was the evaluation of antileishmanial activity and mechanism of action of extract and fractions of S. saponaria L. Hydroethanolic extract (EHA) obtained from fruit pericarps was fractionated using solid-phase extraction in a reversed phase, resulting in fractions enriched with saponins (SAP fraction) and acyclic sesquiterpene oligoglycosides (OGSA fraction). The activities of EHA, SAP, and OGSA were evaluated by antiproliferative assays with promastigote and intracellular amastigote forms. Cytotoxicity on macrophages and hemolytic activity were also analyzed. Morphological and ultrastructural changes in Leishmania amazonensis promastigotes were evaluated by electron microscopy. Flow cytometry was used to investigate mitochondrial dysfunction and phosphatidylserine exposure. OGSA was more selective for parasites than mammalian J774A1 macrophage cells, with selectivity indices of 3.79 and 7.35, respectively. Our results showed that only the OGSA fraction did not present hemolytic activity at its IC50 for promastigote growth. Electron microscopy revealed changes in parasite flagellum, cell body shape, and organelle size, mainly mitochondria. Flow cytometry analysis indicated mitochondrial membrane and cell membrane dysfunction. OGSA showed antileishmanial activity, resulting in several changes to protozoa cells, including mitochondrial depolarization and early phosphatidylserine exposure, suggesting a possible apoptotic induction. PMID:28904555

  5. Effects of Sapindus saponaria fruits on ruminal fermentation and duodenal nitrogen flow of sheep fed a tropical grass diet with and without legume.

    PubMed

    Abreu, A; Carulla, J E; Lascano, C E; Díaz, T E; Kreuzer, M; Hess, H D

    2004-05-01

    Six adult African-type hair sheep (BW = 40.3 +/- 6.3 kg) fitted with ruminal and duodenal cannulas were subjected to four treatments. Sheep were offered basal diets at a rate of 80 g of DM/kg of metabolic BW (equivalent to ad libitum access) consisting either of a low-quality grass hay (Brachiaria dictyoneura, 3.7% CP, DM basis) alone or in combination with a forage legume (Cratylia argentea, 18.6% CP, DM basis) in a 3:1 ratio (DM basis). In addition, 0 or 8 g of DM of Sapindus saponaria fruits (12.0% crude saponins, DM basis) per kilogram of metabolic BW was administered intraruminally. Supplementation of C. argentea increased intakes of OM (+21%; P < 0.01) and CP (+130%; P < 0.001), as well as ruminal fluid ammonia N concentrations (from 2.40 to 8.43 mg/dL; P < 0.001). Apparent OM and N digestibilities were not affected by legume addition, but ADF digestibility decreased by 10% (P < 0.01). Total ruminal VFA concentration was unchanged, but acetate:propionate was lower (P < 0.01) and isobutyrate proportion was greater (P < 0.001) with the legume addition. Legume supplementation increased duodenal flows of total N (+56%; P < 0.001), nonammonia N (+52%; P < 0.001), ruminal escape N (+80%; P < 0.001), and microbial N (+28%; P < 0.05). Microbial efficiency was not affected by legume addition. Supplementation of S. saponaria increased (P < 0.05) dietary OM intake by 14%, but had no effect on CP intake and ruminal fluid ammonia concentration or on OM and N digestion. Digestibility of ADF was decreased (P < 0.01) by 10% with S. saponaria as was acetate:propionate (P < 0.001) and the isobutyrate proportion (P < 0.001). Ruminal protozoa counts increased (P < 0.01) by 67% with S. saponaria. Duodenal N flows were not significantly affected by S. saponaria supplementation, except for microbial N flow (+34%; P < 0.01). Microbial efficiency was greater (P < 0.05) by 63% with the addition of S. saponaria. Few interactions between legume and S. saponaria supplementation were

  6. Quillaja brasiliensis saponins induce robust humoral and cellular responses in a bovine viral diarrhea virus vaccine in mice.

    PubMed

    Cibulski, Samuel Paulo; Silveira, Fernando; Mourglia-Ettlin, Gustavo; Teixeira, Thais Fumaco; dos Santos, Helton Fernandes; Yendo, Anna Carolina; de Costa, Fernanda; Fett-Neto, Arthur Germano; Gosmann, Grace; Roehe, Paulo Michel

    2016-04-01

    A saponin fraction extracted from Quillaja brasiliensis leaves (QB-90) and a semi-purified aqueous extract (AE) were evaluated as adjuvants in a bovine viral diarrhea virus (BVDV) vaccine in mice. Animals were immunized on days 0 and 14 with antigen plus either QB-90 or AE or an oil-adjuvanted vaccine. Two-weeks after boosting, antibodies were measured by ELISA; cellular immunity was evaluated by DTH, lymphoproliferation, cytokine release and single cell IFN-γ production. Serum anti-BVDV IgG, IgG1 and IgG2b were significantly increased in QB-90- and AE-adjuvanted vaccines. A robust DTH response, increased splenocyte proliferation, Th1-type cytokines and enhanced production of IFN-γ by CD4(+) and CD8(+) T lymphocytes were detected in mice that received QB-90-adjuvanted vaccine. The AE-adjuvanted preparation stimulated humoral responses but not cellular immune responses. These findings reveal that QB-90 is capable of stimulating both cellular and humoral immune responses when used as adjuvant. Copyright © 2016 Elsevier Ltd. All rights reserved.

  7. MolSurfer: A macromolecular interface navigator.

    PubMed

    Gabdoulline, Razif R; Wade, Rebecca C; Walther, Dirk

    2003-07-01

    We describe the current status of the Java molecular graphics tool, MolSurfer. MolSurfer has been designed to assist the analysis of the structures and physico-chemical properties of macromolecular interfaces. MolSurfer provides a coupled display of two-dimensional (2D) maps of the interfaces generated with the ADS software and a three-dimensional (3D) view of the macromolecular structure in the Java PDB viewer, WebMol. The interfaces are analytically defined and properties such as electrostatic potential or hydrophobicity are projected on to them. MolSurfer has been applied previously to analyze a set of 39 protein-protein complexes, with structures available from the Protein Data Bank (PDB). A new application, described here, is the visualization of 75 interfaces in structures of protein-DNA and protein-RNA complexes. Another new feature is that the MolSurfer web server is now able to compute and map Poisson-Boltzmann electrostatic potentials of macromolecules onto interfaces. The MolSurfer web server is available at http://projects.villa-bosch.de/mcm/software/molsurfer.

  8. Effects of vanillin, quillaja saponin, and essential oils on in vitro fermentation and protein-degrading microorganisms of the rumen.

    PubMed

    Patra, Amlan K; Yu, Zhongtang

    2014-01-01

    This study investigated the effects of vanillin on methanogenesis and rumen fermentation, and the responses of ruminal protein-degrading bacteria to vanillin (at concentrations of 0, 0.76 and 1.52 g/L), essential oils (clove oil, 1 g/L; origanum oil, 0.50 g/L, and peppermint oil, 1 g/L), and quillaja saponin (at concentration of 0 and 6 g/L) in vitro. Methane production, degradabilities of feed substrate, and ammonia concentration decreased linearly with increasing doses of vanillin. Concentration of total volatile fatty acids also decreased, whereas proportion of butyrate tended to increase linearly with increasing doses of vanillin. Protozoa population decreased, but abundances of Ruminococcus flavefaciens, Prevotella bryantii, Butyrivibrio fibrisolvens, Prevotella ruminicola, Clostridium aminophilum, and Ruminobacter amylophilus increased with increasing doses of vanillin. Origanum and clove oils resulted in lower ammonia concentrations compared to control and peppermint oil. All the tested essential oils decreased abundances of protozoa, Selenomonas ruminantium, R. amylophilus, P. ruminicola and P. bryantii, with the largest decrease resulted from origanum oil followed by clove oil and peppermint oil. The abundances of Megasphaera elsdenii, C. aminophilum, and Clostridium sticklandii were deceased by origanum oil while that of B. fibrisolvens was lowered by both origanum and clove oils. Saponin decreased ammonia concentration and protozoal population, but increased the abundances of S. ruminantium, R. amylophilus, P. ruminicola, and P. bryantii, though the magnitude was small (less than one log unit). The results suggest that reduction of ammonia production by vanillin and saponin may not be caused by direct inhibition of major known proteolytic bacteria, and essential oils can have different inhibitory effects on different proteolytic bacteria, resulting in varying reduction in ammonia production.

  9. Effects of quillaja and yucca saponins on communities and select populations of rumen bacteria and archaea, and fermentation in vitro.

    PubMed

    Patra, A K; Stiverson, J; Yu, Z

    2012-12-01

    The objective of this study was to comprehensively evaluate quillaja (QSP) and yucca saponin (YSP) products with respect to their effects on diversity of rumen bacteria and archaea, abundance of selected microbes, and feed degradability and fermentation. Both QSP and YSP at doses 0-0.6 g l(-1) tended to increase degradability of feed substrate in in vitro rumen cultures, but to different extents. Neither one of the saponins affected the concentrations of ammonia, total volatile fatty acids, or molar proportion of acetate. However, QSP increased molar proportion of propionate and decreased that of butyrate, whereas YSP tended to decrease that of butyrate. As determined by qPCR, QSP and YSP did not affect the abundance of total bacteria or Ruminococcus albus. The QSP did not affect the abundances of Fibrobacter succinogenes or genus Prevotella, but tended to decrease that of Ruminococcus flavefaciens, whereas YSP significantly increased the abundance of R. flavefaciens and Prevotella, and numerically increased that of F. succinogenes. Both saponins increased archaeal abundance, although to small magnitudes (0.3-0.4 log). The protozoal populations were decreased significantly by QSP, but not by YSP. Based on DGGE and T-RFLP analysis, both saponins altered the bacterial community and species organization, but less so the archaeal community. This study demonstrated that saponins, although not effective in mitigating methane emission, may improve feed utilization at low doses, and modulate ruminal microbial communities in a dose-dependent manner. The results of this study suggest that saponins at low doses may directly stimulate the growth of some rumen bacteria including cellulolytic bacteria, thus improving digestibility of feeds, independent of their defaunation activity. In contrast, saponins at high doses modulate rumen fermentation characteristically similar to defaunation. © 2012 The Society for Applied Microbiology.

  10. Immunization against leishmaniasis by PLGA nanospheres loaded with an experimental autoclaved Leishmania major (ALM) and Quillaja saponins.

    PubMed

    Tafaghodi, M; Eskandari, M; Kharazizadeh, M; Khamesipour, A; Jaafari, M R

    2010-12-01

    Immune responses against the Leishmania antigens are not sufficient to protect against a leishmania challenge. Therefore these antigens need to be potentiated by various adjuvants and delivery systems. In this study, Poly (d,l-lactide-co-glycolide (PLGA) nanospheres as antigen delivery system and Quillaja saponins (QS) as immunoadjuvant have been used to enhance the immune response against autoclaved Leishmania major (ALM). PLGA nanospheres were prepared by a double-emulsion (W/O/W) technique. Particulate characteristics were studied by scanning electron microscopy and particle size analysis. Mean diameter for nanospheres loaded with ALM+QS was 294 ± 106 nm. BALB/c mice were immunized three times in 3-weeks intervals using ALM plus QS loaded nanospheres [(ALM+QS)PLGA], ALM encapsulated with PLGA nanospheres [(ALM)PLGA], (ALM)PLGA + QS, ALM + QS, ALM alone or PBS. The intensity of infection induced by L. major challenge was assessed by measuring size of footpad swelling. The strongest protection, showed by significantly (P < 0.05) smaller footpad, were observed in mice immunized with (ALM)PLGA. The (ALM+QS)PLGA group showed the least protection and highest swelling, while the (ALM)PLGA+QS, ALM+QS and ALM showed an intermediate protection with no significant difference. The mice immunized with ALM and ALM+QS showed the highest IgG2a/IgG1 ratio (P < 0.01), followed by (ALM)PLGA+QS. The highest IFN-γ and lowest IL-4 production was seen in (ALM)PLGA+QS, ALM+QS groups. The highest parasite burden was observed in (ALM)PLGA+QS and (ALM+QS)PLGA groups. It is concluded that PLGA nanospheres as a vaccine delivery system could increase the protective immune responses, but QS adjuvant has a reverse effect on protective immune responses and the least protective responses were seen in the presence of this adjuvant.

  11. New pharmacological properties of Medicago sativa and Saponaria officinalis saponin-rich fractions addressed to Candida albicans.

    PubMed

    Sadowska, Beata; Budzyńska, Aleksandra; Więckowska-Szakiel, Marzena; Paszkiewicz, Małgorzata; Stochmal, Anna; Moniuszko-Szajwaj, Barbara; Kowalczyk, Mariusz; Różalska, Barbara

    2014-08-01

    The antifungal activity of the saponin-rich fractions (SFs) from Medicago sativa (aerial parts and roots) and Saponaria officinalis (used as a well-known source of plant saponins) against Candida albicans reference and clinical strains, their yeast-to-hyphal conversion, adhesion, and biofilm formation was investigated. Direct fungicidal/fungistatic properties of the tested phytochemicals used alone, as well as their synergy with azoles (probably resulting from yeast cell wall instability) were demonstrated. Here, to the best of our knowledge, we report for the first time the ability of saponin-rich extracts of M. sativa and S. officinalis to inhibit C. albicans germ tube formation, limit hyphal growth, reduce yeast adherence and biofilm formation, and eradicate mature (24 h) Candida biofilm. Moreover, M. sativa SFs (mainly obtained from aerial parts), in the range of concentrations which were active modulators of Candida virulence factors, exhibited low cytotoxicity against the mouse fibroblast line L929. These properties seem to be very promising in the context of using plant-derived SFs as potential novel antifungal therapeutics supporting classic drugs or as ingredients of disinfectants.

  12. Sexual Dimorphism of Staminate- and Pistillate-Phase Flowers of Saponaria officinalis (Bouncing Bet) Affects Pollinator Behavior and Seed Set

    PubMed Central

    Davis, Sandra L.; Dudle, Dana A.; Nawrocki, Jenna R.; Freestone, Leah M.; Konieczny, Peter; Tobin, Michael B.; Britton, Michael M.

    2014-01-01

    The sequential separation of male and female function in flowers of dichogamous species allows for the evolution of differing morphologies that maximize fitness through seed siring and seed set. We examined staminate- and pistillate-phase flowers of protandrous Saponaria officinalis for dimorphism in floral traits and their effects on pollinator attraction and seed set. Pistillate-phase flowers have larger petals, greater mass, and are pinker in color, but due to a shape change, pistillate-phase flowers have smaller corolla diameters than staminate-phase flowers. There was no difference in nectar volume or sugar content one day after anthesis, and minimal evidence for UV nectar guide patterns in staminate- and pistillate-phase flowers. When presented with choice arrays, pollinators discriminated against pistillate-phase flowers based on their pink color. Finally, in an experimental garden, in 2012 there was a negative correlation between seed set of an open-pollinated, emasculated flower and pinkness (as measured by reflectance spectrometry) of a pistillate-phase flower on the same plant in plots covered with shade cloth. In 2013, clones of genotypes chosen from the 2012 plants that produced pinker flowers had lower seed set than those from genotypes with paler flowers. Lower seed set of pink genotypes was found in open-pollinated and hand-pollinated flowers, indicating the lower seed set might be due to other differences between pink and pale genotypes in addition to pollinator discrimination against pink flowers. In conclusion, staminate- and pistillate-phase flowers of S. officinalis are dimorphic in shape and color. Pollinators discriminate among flowers based on these differences, and individuals whose pistillate-phase flowers are most different in color from their staminate-phase flowers make fewer seeds. We suggest morphological studies of the two sex phases in dichogamous, hermaphroditic species can contribute to understanding the evolution of sexual

  13. Sexual dimorphism of staminate- and pistillate-phase flowers of Saponaria officinalis (bouncing bet) affects pollinator behavior and seed set.

    PubMed

    Davis, Sandra L; Dudle, Dana A; Nawrocki, Jenna R; Freestone, Leah M; Konieczny, Peter; Tobin, Michael B; Britton, Michael M

    2014-01-01

    The sequential separation of male and female function in flowers of dichogamous species allows for the evolution of differing morphologies that maximize fitness through seed siring and seed set. We examined staminate- and pistillate-phase flowers of protandrous Saponaria officinalis for dimorphism in floral traits and their effects on pollinator attraction and seed set. Pistillate-phase flowers have larger petals, greater mass, and are pinker in color, but due to a shape change, pistillate-phase flowers have smaller corolla diameters than staminate-phase flowers. There was no difference in nectar volume or sugar content one day after anthesis, and minimal evidence for UV nectar guide patterns in staminate- and pistillate-phase flowers. When presented with choice arrays, pollinators discriminated against pistillate-phase flowers based on their pink color. Finally, in an experimental garden, in 2012 there was a negative correlation between seed set of an open-pollinated, emasculated flower and pinkness (as measured by reflectance spectrometry) of a pistillate-phase flower on the same plant in plots covered with shade cloth. In 2013, clones of genotypes chosen from the 2012 plants that produced pinker flowers had lower seed set than those from genotypes with paler flowers. Lower seed set of pink genotypes was found in open-pollinated and hand-pollinated flowers, indicating the lower seed set might be due to other differences between pink and pale genotypes in addition to pollinator discrimination against pink flowers. In conclusion, staminate- and pistillate-phase flowers of S. officinalis are dimorphic in shape and color. Pollinators discriminate among flowers based on these differences, and individuals whose pistillate-phase flowers are most different in color from their staminate-phase flowers make fewer seeds. We suggest morphological studies of the two sex phases in dichogamous, hermaphroditic species can contribute to understanding the evolution of sexual

  14. Atmospheric air pollutants: CO in Nitrogen, 5 μmol/mol

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Pankratov, V. V.; Pankov, A. A.; Ivahnenko, B. V.; Efremova, O. V.; Bakovec, N. V.; Mironchik, A. M.; Aleksandrov, V. V.

    2017-01-01

    This article presents the report on the COOMET supplementary comparison "Atmospheric air pollutants: CO in Nitrogen, 5 μmol/mol". Carbon monoxide (CO) is present in atmosphere due to different natural and anthropogenic sources. CO is a toxic gas and in concentrations higher than (3-5) μmol/mol it is hazardous to human health. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  15. International key comparison CCQM-K94: 10 μmol/mol dimethyl sulfide in nitrogen

    NASA Astrophysics Data System (ADS)

    Lee, S.; Heo, G. S.; Kim, Y.; Oh, S.; Han, Q.; Wu, H.; Konopelko, L. A.; Kustikov, Y. A.; Kolobova, A. V.; Efremova, O. V.; Pankratov, V. V.; Pavlov, M. V.; Culleton, L. P.; Brown, A. S.; Brookes, C.; Li, J.; Ziel, P. R.; van der Veen, A. M. H.

    2016-01-01

    Dimethyl sulfide (DMS) is an important compound in monitoring climate change and is monitored by the World Meteorological Organization Global Atmospheric Watch Volatile Organic Compounds (WMO-GAW VOC) program at several monitoring sites. It is essential that measurement results are accurate and consistent among the assigned values for primary gas mixtures to meet the WMO requirement. The purpose of this comparison is to compare the measurement capability of DMS at approximately 10 μ­mol/mol and expectation to contribute the establishment of traceability to single measurement scale for DMS between NMIs. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  16. The nanoparticulate Quillaja saponin KGI exerts anti-proliferative effects by down-regulation of cell cycle molecules in U937 and HL-60 human leukemia cells.

    PubMed

    Berenjian, Saideh; Hu, Kefei; Abedi-Valugerdi, Manuchehr; Hassan, Moustapha; Bashir Hassan, Sadia; Morein, Bror

    2014-07-01

    Cancer cells are characterized by uncontrolled replication involving loss of control of cyclin dependent kinases (CDKs) and cyclins, and by abolished differentiation. In this study we introduce KGI, which is a nanoparticle with a Quillaja saponin as an active molecule. By the use of RNA array analysis and confirmation at the protein level, we show that KGI affects myeloid leukemia cells (in particular, the U937 monoblast cancer cell) by the following mechanisms: (A) ceasing cell replication via proteasome degradation, (B) down-regulation of key molecules at check points between G1/S and G2/M phases, (C) reduction of thymidine kinase activity, followed by (D) exit to differentiation and production of interleukin-8 (IL-8), eventually leading to apoptosis. Leukemia cell lines (U937 and HL-60 cells) were exposed to KGI for 8 h, after which the drug was removed. The cancer cells did not revert to replication over the following 10 days. Thus our findings suggest that the nanoparticle KGI inhibits proliferation and promotes differentiation in leukemic cells by interfering with the cell cycle process.

  17. Alternative Inactivated Poliovirus Vaccines Adjuvanted with Quillaja brasiliensis or Quil-A Saponins Are Equally Effective in Inducing Specific Immune Responses

    PubMed Central

    de Costa, Fernanda; Yendo, Anna Carolina A.; Cibulski, Samuel P.; Fleck, Juliane D.; Roehe, Paulo M.; Spilki, Fernando R.; Gosmann, Grace; Fett-Neto, Arthur G.

    2014-01-01

    Inactivated polio vaccines (IPV) have an important role at the final stages of poliomyelitis eradication programs, reducing the risks associated with the use of attenuated polio vaccine (OPV). An affordable option to enhance vaccine immunogenicity and reduce costs of IPV may be the use of an effective and renewable adjuvant. In the present study, the adjuvant activity of aqueous extract (AE) and saponin fraction QB-90 from Quillaja brasiliensis using poliovirus antigen as model were analyzed and compared to a preparation adjuvanted with Quil-A, a well-known saponin-based commercial adjuvant. Experimental vaccines were prepared with viral antigen plus saline (control), Quil-A (50 µg), AE (400 µg) or QB-90 (50 µg). Sera from inoculated mice were collected at days 0, 28, 42 and 56 post-inoculation of the first dose of vaccine. Serum levels of specific IgG, IgG1 and IgG2a were significantly enhanced by AE, QB-90 and Quil-A compared to control group on day 56. The magnitude of enhancement was statistically equivalent for QB-90 and Quil-A. The cellular response was evaluated through DTH and analysis of IFN-γ and IL-2 mRNA levels using in vitro reestimulated splenocytes. Results indicated that AE and QB-90 were capable of stimulating the generation of Th1 cells against the administered antigen to the same extent as Quil-A. Mucosal immune response was enhanced by the vaccine adjuvanted with QB-90 as demonstrated by increases of specific IgA titers in bile, feces and vaginal washings, yielding comparable or higher titers than Quil-A. The results obtained indicate that saponins from Q. brasiliensis are potent adjuvants of specific cellular and humoral immune responses and represent a viable option to Quil-A. PMID:25148077

  18. Quillaja brasiliensis saponins are less toxic than Quil A and have similar properties when used as an adjuvant for a viral antigen preparation.

    PubMed

    Silveira, F; Cibulski, S P; Varela, A P; Marqués, J M; Chabalgoity, A; de Costa, F; Yendo, A C A; Gosmann, G; Roehe, P M; Fernández, C; Ferreira, F

    2011-11-15

    In this study, a preparation of saponins (QB-90U) extracted from leaves of Quillaja brasiliensis collected in Uruguay was evaluated as a vaccine adjuvant by comparison with alum and the well known saponin-based adjuvant, Quil A. The haemolytic activity and cellular toxicity of the saponin preparations were also evaluated. QB-90U was only slightly haemolytic and showed a low cytotoxicity when compared to Quil A. The adjuvant properties of QB-90U were assayed by sub-cutaneous immunization of mice with a preparation of inactivated bovine herpesvirus 5 (BoHV-5) either with no adjuvant or adjuvanted with QB-90U, Quil A or alum. Serum levels of anti-BoHV-5 IgG, IgG1, IgG2a, IgG2b and also IgG3 were significantly increased by QB-90U and were of the same order as those elicited by Quil A. Furthermore, high titres of neutralizing antibodies were found to be present in the serum of immunized animals from both groups. The cellular response induced by QB-90U did also reproduce the one elicited by Quil A. In fact, a robust DTH response was observed in mice immunized with both saponin preparations; as well as increased splenocytes levels of Th1-type cytokines, namely IFN-γ and IL-2. Taken together, the above results confirm and extend our previous observation regarding the similarity of the responses elicited by Quil A and the saponin preparation from Q. brasiliensis (Fleck et al., 2006) and indicate that QB-90U is worth of further studies as a safe and potent vaccine adjuvant. Copyright © 2011 Elsevier Ltd. All rights reserved.

  19. Effect of hydration of sugar groups on adsorption of Quillaja bark saponin at air/water and Si/water interfaces.

    PubMed

    Wojciechowski, Kamil; Orczyk, Marta; Marcinkowski, Kuba; Kobiela, Tomasz; Trapp, Marcus; Gutberlet, Thomas; Geue, Thomas

    2014-05-01

    Adsorption of a natural glycoside surfactant Quillaja bark saponin ("QBS", Sigma Aldrich 84510) was studied at the air/water and Si/water interfaces using a combination of surface pressure (SP), surface dilatational rheology, neutron reflectivity (NR), Infra-Red Attenuated Total Reflection Spectroscopy (IR ATR) and Quartz Crystal Microbalance (QCM). The adsorbed layers formed at the air/water interface are predominantly elastic, with the dilatational surface storage modulus reaching the maximum value of E'=184 mN/m. The NR results point to a strong hydration of the adsorbed layers (about 65% hydration, corresponding to about 60 molecules of water per one QBS molecule), most likely related to the presence of multiple sugar groups constituting the glycone part of the QBS molecules. With a layer thickness of 19 Å, the adsorbed amount obtained from NR seems largely underestimated in comparison to the value obtained from the surface tension isotherm. While this high extent of hydration does not prevent formation of dense and highly elastic layers at the air-water surface, QBS adsorption at the Si/water interface is much weaker. The adsorption isotherm of QBS on Si obtained from the QCM study reflects much lower affinity of highly hydrated and negatively charged saponin molecules to the Si/water interface. We postulate that at the air/water interface, QBS adsorbs through the triterpene aglycone moiety. In contrast, weak hydrogen bonding between the glycone part and the surface silanol groups of Si is responsible for QBS adsorption on more polar Si/water interface. Copyright © 2014 Elsevier B.V. All rights reserved.

  20. Antimicrobial Activity, Growth Inhibition of Human Tumour Cell Lines, and Phytochemical Characterization of the Hydromethanolic Extract Obtained from Sapindus saponaria L. Aerial Parts

    PubMed Central

    Ćirić, Ana; Glamočlija, Jasmina; Calhelha, Ricardo C.; Ferreira, Isabel C. F. R.; Soković, Marina

    2013-01-01

    The hydromethanolic extract of Sapindus saponaria L. aerial parts was investigated for antimicrobial activity (against several Gram-positive and Gram-negative bacteria and fungi) and capacity to inhibit the growth of different human tumor cell lines as also nontumor liver cells. The evaluated extract was further characterized in terms of phytochemicals using UV, 1H-NMR, 13C-NMR, and MS spectroscopic tools. The extract has shown a significant antimicrobial activity on all tested bacterial and fungal species. The best activity was achieved against Bacillus cereus and Staphylococcus aureus among bacteria and against all three Penicillium species tested. It also revealed cytotoxicity against human colon (HCT-15), cervical (HeLa), breast (MCF-7), and lung (NCI-H460) carcinoma cell lines, with HeLa being the most susceptible tumor cell line. The extract was not toxic for nontumor liver cells. Chromatographic separation of the extract resulted in the isolation and identification of stigmasterol, oleanolic acid, luteolin, luteolin 8-C-β-glucoside (orientin), luteolin 6-C-β-glucoside (isoorientin), luteolin 7-O-β-glucuronide, and rutin. The results of the present findings may be useful for the discovery of novel antitumor and antimicrobial agents from plant origin. PMID:24455713

  1. Potential of extracts from Saponaria officinalis and Calendula officinalis to modulate in vitro rumen fermentation with respect to their content in saponins.

    PubMed

    Budan, Alexandre; Bellenot, Denis; Freuze, Ingrid; Gillmann, Louisa; Chicoteau, Pierre; Richomme, Pascal; Guilet, David

    2014-01-01

    Saponins have the potential to favorably modulate rumen fermentation, but there is generally a lack of the chemical structures associated with the described effects. The activity of extracts from Calendula officinalis and Saponaria officinalis in the rumen was evaluated in vitro. The S. officinalis root extract, reduced CH₄ production by 8.5% and increased total VFA concentration by 25.2%. C. officinalis and S. officinalis root extracts and the S. officinalis aerial part extract decreased the acetate to propionate ratio from 8.6 to 17.4%, according to the extract. An HPLC-ELSD analysis indicated that the saponin content ranged from 43.6 to 57.6 mg/g of dry matter (DM) in the C. officinalis extracts and from 224.0 to 693.8 mg/g of DM in the S. officinalis extracts, expressed as the hederacoside C equivalent. Identification of the saponin compounds present in the extracts by HPLC-MS(n) suggested that the saponin profile modulated the biological activities, showing the importance of determining the structure of saponins when evaluating extracts.

  2. Antimicrobial activity, growth inhibition of human tumour cell lines, and phytochemical characterization of the hydromethanolic extract obtained from Sapindus saponaria L. aerial parts.

    PubMed

    Rashed, Khaled N; Ćirić, Ana; Glamočlija, Jasmina; Calhelha, Ricardo C; Ferreira, Isabel C F R; Soković, Marina

    2013-01-01

    The hydromethanolic extract of Sapindus saponaria L. aerial parts was investigated for antimicrobial activity (against several Gram-positive and Gram-negative bacteria and fungi) and capacity to inhibit the growth of different human tumor cell lines as also nontumor liver cells. The evaluated extract was further characterized in terms of phytochemicals using UV, (1)H-NMR, (13)C-NMR, and MS spectroscopic tools. The extract has shown a significant antimicrobial activity on all tested bacterial and fungal species. The best activity was achieved against Bacillus cereus and Staphylococcus aureus among bacteria and against all three Penicillium species tested. It also revealed cytotoxicity against human colon (HCT-15), cervical (HeLa), breast (MCF-7), and lung (NCI-H460) carcinoma cell lines, with HeLa being the most susceptible tumor cell line. The extract was not toxic for nontumor liver cells. Chromatographic separation of the extract resulted in the isolation and identification of stigmasterol, oleanolic acid, luteolin, luteolin 8-C-β-glucoside (orientin), luteolin 6-C-β-glucoside (isoorientin), luteolin 7-O-β-glucuronide, and rutin. The results of the present findings may be useful for the discovery of novel antitumor and antimicrobial agents from plant origin.

  3. MolProbity for the masses—of data

    PubMed Central

    Chen, Vincent B.; Wedell, Jonathan R.; Wenger, R. Kent; Ulrich, Eldon L.

    2015-01-01

    MolProbity is a powerful software program for validating structures of proteins and nucleic acids. Although MolProbity includes scripts for batch analysis of structures, because these scripts analyze structures one at a time, they are not well suited for the validation of a large dataset of structures. We have created a version of MolProbity (MolProbity-HTC) that circumvents these limitations and takes advantage of a high-throughput computing cluster by using the HTCondor software. MolProbity-HTC enables the longitudinal analysis of large sets of structures, such as those deposited in the PDB or generated through theoretical computation—tasks that would have been extremely time-consuming using previous versions of MolProbity. We have used MolProbity-HTC to validate the entire PDB, and have developed a new visual chart for the BioMagResBank (BMRB) website that enables users to easily ascertain the quality of each model in an NMR ensemble and to compare the quality of those models to the rest of the PDB. PMID:26195077

  4. Optimized MOL-PCR for Characterization of Microbial Pathogens.

    PubMed

    Wuyts, Véronique; Roosens, Nancy H C; Bertrand, Sophie; Marchal, Kathleen; De Keersmaecker, Sigrid C J

    2016-01-06

    Characterization of microbial pathogens is necessary for surveillance, outbreak detection, and tracing of outbreak sources. This unit describes a multiplex oligonucleotide ligation-PCR (MOL-PCR) optimized for characterization of microbial pathogens. With MOL-PCR, different types of markers, like unique sequences, single-nucleotide polymorphisms (SNPs) and indels, can be simultaneously analyzed in one assay. This assay consists of a multiplex ligation for detection of the markers, a singleplex PCR for signal amplification, and hybridization to MagPlex-TAG beads for readout on a Luminex platform after fluorescent staining. The current protocol describes the MOL-PCR, as well as methods for DNA isolation, probe design, and data interpretation and it is based on an optimized MOL-PCR assay for subtyping of Salmonella Typhimurium.

  5. MOL1 is required for cambium homeostasis in Arabidopsis.

    PubMed

    Gursanscky, Nial Rau; Jouannet, Virginie; Grünwald, Karin; Sanchez, Pablo; Laaber-Schwarz, Martina; Greb, Thomas

    2016-05-01

    Plants maintain pools of pluripotent stem cells which allow them to constantly produce new tissues and organs. Stem cell homeostasis in shoot and root tips depends on negative regulation by ligand-receptor pairs of the CLE peptide and leucine-rich repeat receptor-like kinase (LRR-RLK) families. However, regulation of the cambium, the stem cell niche required for lateral growth of shoots and roots, is poorly characterized. Here we show that the LRR-RLK MOL1 is necessary for cambium homeostasis in Arabidopsis thaliana. By employing promoter reporter lines, we reveal that MOL1 is active in a domain that is distinct from the domain of the positively acting CLE41/PXY signaling module. In particular, we show that MOL1 acts in an opposing manner to the CLE41/PXY module and that changing the domain or level of MOL1 expression both result in disturbed cambium organization. Underlining discrete roles of MOL1 and PXY, both LRR-RLKs are not able to replace each other when their expression domains are interchanged. Furthermore, MOL1 but not PXY is able to rescue CLV1 deficiency in the shoot apical meristem. By identifying genes mis-expressed in mol1 mutants, we demonstrate that MOL1 represses genes associated with stress-related ethylene and jasmonic acid hormone signaling pathways which have known roles in coordinating lateral growth of the Arabidopsis stem. Our findings provide evidence that common regulatory mechanisms in different plant stem cell niches are adapted to specific niche anatomies and emphasize the importance of a complex spatial organization of intercellular signaling cascades for a strictly bidirectional tissue production.

  6. Comparison of primary standard gas mixtures: gravimetric production of carbon monoxide in nitrogen (3 μmol/mol)

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Kustikov, Y. A.; Kolobova, A. V.; Pankratov, V. V.; Pankov, A. A.; Efremova, O. V.; Augusto, Cristiane R.; Fioravante, Andreia L.; Ribeiro, Claudia C.; Teixeira, Denise C. G. S.; Elias, Elizandra C. S.; Oudwater, Rutger J.; Fagundes, Fátima A.; Silva, Marceli C.

    2016-01-01

    COOMET.QM-S3 is a supplementary comparison of primary standard gas mixtures—'Carbon monoxide in Nitrogen (3 μmol/mol)'. This is a bilateral comparison between VNIIM and INMETRO and it was conducted in 2013. Carbon monoxide is a toxic gas and in concentrations higher than 3-5 μmol/mol it is hazardous to human health. Therefore, it is important for NMIs to have the capability of an accurate carbon monoxide measurements. This comparison has shown that primary standard gas mixtures of carbon monoxide in nitrogen on the level of 3 μmol/mol, prepared in VNIIM and Inmetro, do not agree—the pair-wise degree of equivalence D (0.77%) is higher than the appropriate expanded uncertainty U(D) (0.29%). Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  7. eMOL Evaluating electron-water scattering data

    NASA Astrophysics Data System (ADS)

    Mason, Nigel

    2013-09-01

    The eMOL (electron molecule) project has been established to establish the process by which such data will be reviewed, validated and recommended data sets published. In particular eMOL seeks to suggest whether any particular data set be used as a primary or secondary source of data for the wider community. Primary would mean that is judged to the best representation of that particular interaction/cross section and therefore be used as a ``recommended'' value for users. The first target to be reviewed by eMOL was water with 8 members of the eMOL board meeting in Vienna in May 2013. The Board used the most recent review of electron-water scattering (Itikawa and Mason J. Phys. Chem. Ref. Data 34 1-22 (2005)) as its reference point. Over 80 papers (collected and disseminated by eMOL's bibliometrician Dr D Jaksch) that had been published subsequent to this review were reviewed and recommendations made as to whether such data should replace recommendations in the earlier review. The Meeting also identified areas (cross sections) for future research, data inconsistencies and reviewed the allocation of uncertainty estimates for complete datasets (assembled from a combination of both experimental and theoretical data). In this presentation I will therefore both present the findings of this review and discuss this study as an exemplar of the wider eMOL programme which will review some 15 electron-molecule datasets in 2013-15 including many of interest to the GEC (plasma) community.

  8. Results of postirradiation examination of the in-pile blockage experiments MOL-7C/4 and MOL-7C/5

    SciTech Connect

    Weimar, P.; Schleisiek, K. )

    1991-10-01

    The Mol-7C in-pile local blockage experiments are performed in the BR-2 reactor at Mol, Belgium as a joint project of Kernforchungszentrum Karlsruhe (KfK) and Studiecentrum voor Kernenergie/Centre d'Etude de l'Energie Nuclearire-Mol. The main objective is to investigate the consequences of local cooling disturbances in liquid-metal-cooled reactor (LMR) fuel subassemblies. In the tests Mol-7C/4 and MOL-7C/5, fuel pins from KNK II are used with a burnup of 5 and 1.7%, respectively. An active central porous blockage is used to simulate the cooling disturbance. During irradiation, the blockage causes significant local damage, including melting of cladding and fuel. Extensive postirradiation examinations (PIE) are performed to investigate the extent of damage. In this paper a description and interpretation of results of the destructive PIE performed at the Hot Cells Laboratory at KfK is given, along with some conclusions related to LMR safety.

  9. Development of a standard reference material containing 22 chlorinated hydrocarbon gases at 1 μmol/mol in nitrogen.

    PubMed

    Li, Ning; Du, Jian; Yang, Jing; Fan, Qiang; Tian, Wen

    2017-09-08

    A gas standard mixture containing 22 chlorinated hydrocarbons in high purity nitrogen was prepared using a two-step weighing method and a gasifying apparatus developed in-house. The concentration of each component was determined using a gas chromatograph with flame ionization detection (GC/FID). Linear regression analysis of every component was performed using the gas standard mixture with concentrations ranging from 1 to 10 μmol/mol, showing the complete gasification of volatile organic compound (VOCs) species in a selected cylinder. Repeatability was also examined to ensure the reliability of the preparation method. In addition, no significant difference was observed between domestic treated and imported treated cylinders, which were conducive to reduction of the cost of raw materials. Moreover, the results of stability testing at different pressures and long-term stability tests indicated that the gas standard at 1 μmol/mol level with relative expanded uncertainties of 5% was stable above 2 MPa for a minimum of 12 months. Finally, a quantity comparison was conducted between the gas standard and a commercial gas standard from Scott Specialty Gases (now Air Liquide America Specialty Gases). The excellent agreement of every species suggested the favorable accuracy of our gas standard. Therefore, this reference material can be applied to routine observation of VOCs and for other purposes.

  10. Crystal and mol-ecular structure of aflatrem.

    PubMed

    Lenta, Bruno N; Ngatchou, Jules; Kenfack, Patrice T; Neumann, Beate; Stammler, Hans-Georg; Sewald, Norbert

    2015-11-01

    The crystal structure of the title compound, C32H39NO4, confirms the absolute configuration of the seven chiral centres in the mol-ecule. The molecule has a 1,1-dimethylprop-2-enyl substituent on the indole nucleus and this nucleus shares one edge with the five-membered ring which is, in turn, connected to a sequence of three edge-shared fused rings. The skeleton is completed by the 7,7-trimethyl-6,8-dioxabi-cyclo-[3.2.1]oct-3-en-2-one group connected to the terminal cyclohexene ring. The two cyclohexane rings adopt chair and half-chair conformations, while in the dioxabi-cyclo-[3.2.1]oct-3-en-2-one unit, the six-membered ring has a half-chair conformation. The indole system of the mol-ecule exhibits a tilt of 2.02 (1)° between its two rings. In the crystal, O-H⋯O hydrogen bonds connect mol-ecules into chains along [010]. Weak N-H⋯π inter-actions connect these chains, forming sheets parallel to (10-1).

  11. MOLS sampling and its applications in structural biophysics.

    PubMed

    Ramya, L; Nehru Viji, Shankaran; Arun Prasad, Pandurangan; Kanagasabai, Vadivel; Gautham, Namasivayam

    2010-12-01

    This review describes the MOLS method and its applications. This computational method has been developed in our laboratory primarily to explore the conformational space of small peptides and identify features of interest, particularly the minima, i.e., the low energy conformations. A systematic "brute-force" search through the vast conformational space for such features faces the insurmountable problem of combinatorial explosion, whilst other techniques, e.g., Monte Carlo searches, are somewhat limited in their region of exploration and may be considered inexhaustive. The MOLS method, on the other hand, uses a sampling technique commonly employed in experimental design theory to identify a small sample of the conformational space that nevertheless retains information about the entire space. The information is extracted using a technique that is a variant of the self-consistent mean field technique, which has been used to identify, for example, the optimal set of side-chain conformations in a protein. Applications of the MOLS method to understand peptide structure, predict the structures of loops in proteins, predict three-dimensional structures of small proteins, and arrive at the best conformation, orientation, and positions of a small molecule ligand in a protein receptor site have all yielded satisfactory results.

  12. QS-21: a potent vaccine adjuvant

    USDA-ARS?s Scientific Manuscript database

    QS-21 is an potent adjuvant derived from the bark of a Chilean tree, Quillaja saponaria. One of the advantages of this adjuvant is that it promotes a balanced humoral and cell-mediaed immune response and can be widely applicable to a variety of vaccines. This adjuvant has used for some veterinary va...

  13. Pulcherrimasaponin, from the leaves of Calliandra pulcherrima, as adjuvant for immunization in the murine model of visceral leishmaniasis.

    PubMed

    Silva, Bernadete Pereira da; Soares, Juliana Baptista Rocha Correa; Souza, Edilma Paraguai de; Palatnik, Marcos; Sousa, Clarisa Beatriz Palatnik de; Parente, José Paz

    2005-01-11

    A novel triterpenoidal saponin, called pulcherrimasaponin (CP05), isolated from the leaves of Calliandra pulcherrima Benth. shows remarkable similarities to the previously described potent adjuvant, QS21 saponin (Quillaja saponaria Molina). On the basis of chemical and physicochemical evidence, its structure was established as [3beta,16alpha,28[2E,6S[2E,6S(2E,6S)

  14. Simulations moléculaires et leur analyse

    NASA Astrophysics Data System (ADS)

    Kneller, G. R.

    2005-11-01

    Ce cours explique les concepts de la simulation moléculaire et son utilisation pour l'étude de la dynamique des macromolécules biologiques, telle qu'elle est étudiée par diffusion de neutrons. La complémentarité des deux techniques permet de comprendre des détails de la dynamique d'un système moléculaire complexe qui sont inaccessibles aux expériences seules. On peut ainsi mieux interpréter les données expérimentales et également développer des modèles physiques qui donnent une vue cohérente des observations. Ce dernier point est illustré par une étude du lysozyme en solution. En utilisant des méthodes provenant du traitement numérique du signal, on peut extraire des spectres de temps de relaxation qui illustrent que la dynamique des protéines est caractérisée par des processus de relaxation multi-échelles.

  15. Final report: international comparison APMP.QM-S7 methane in nitrogen at 2000 μmol/mol

    NASA Astrophysics Data System (ADS)

    Kim, Byungmoon; Bae, Hyounkil; Lee, Sangil; Oh, Sanghyub; Lin, Tsai-Yin; Huang, Chiug-Kun; Sinweeruthai, Ratirat; Rattanasombat, Soponrat; Laongsri, Bunthoon; Wongjuk, Arnuttachai; Li, Hou; Hui, Liu; Beng Keat, Teo; Mogale, David; Johri, Prabha; Tarhan, Tanil; Engin, Erinc

    2015-01-01

    Methane is one of the major greenhouse gases that affect climate change. To mitigate anthropogenic CH4 emissions effectively, it is necessary to measure and monitor CH4 emissions from fossil fuel combustion. Therefore, it is important for NMIs to have the capability of an accurate CH4 emissions measurement. The first key comparison on methane in nitrogen or air is the key comparison of CCQM-K82 (ambient level methane in air). As a supplementary comparison, the purpose of this comparison is to cover a concentration level that is not covered by previous key comparisons: this report describes the results of a supplementary comparison for methane in nitrogen at 2000 μmol/mol. Results from all participants, except two, agree well within their associated uncertainties. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  16. Cognitive function at 2443 μmol/l creatinine.

    PubMed

    Schneider, Sabrina; Malecki, Anne-Kathrin; Boenisch, Olaf; Schönfeld, Robby; Kielstein, Jan T

    2012-08-15

    One hallmark of uremia is the impairment of neuro-cognitive function. Anecdotal clinical description from the early days of chronic dialysis therapy impressively illustrates the improvement of those functions by chronic hemodialysis treatment. Fortunately, today, uremia is only rarely observed in industrialized countries as many patients seek medical/nephrological attention prior to the occurrence of deadly complications of uremia. We report a rare case of severe uremia and describe the day to day improvement in neuro-cognitive function by dialysis using state of the arte test battery--starting at a serum creatinine of 2443 μmol/l. Especially executive functions, which are assumed to be localized in the frontal cerebral regions, are impaired in severe uremia and improve remarkably with the correction of severe uremia, i.e., initiation of dialysis.

  17. Hypolipidemic and antihyperlipidemic effects of Lagenaria siceraria (Mol.) fruit extracts.

    PubMed

    Ghule, B V; Ghante, M H; Saoji, A N; Yeole, P G

    2006-11-01

    Bottle gourd [(Lagenaria siceraria (Mol.) Stand.] fruit is ascribed with many therapeutic effects. The present study was undertaken to explore the antihyperlipidemic effect of four different extracts viz. petroleum ether, chloroform, alcoholic and aqueous extracts from bottle gourd in Triton-induced hyperlipidemic rats and their hypolipidemic effects in normocholesteremic rats. The study is comprised preliminary phytochemical screening of the extracts. Oral administration of the extracts, at doses of 200 and 400 mg/kg body weight in rats, dose-dependently inhibited the total cholesterol, triglycerides, low-density lipoproteins level, and significantly increased the high density lipoproteins level. However, petroleum ether extract did not show the significant effects. Both the chloroform and alcoholic extract exhibited more significant effects in lowering total cholesterol, triglycerides and low density lipoproteins along with increase in HDL as compared to the others. Preliminary phytochemical screening revealed the presence of flavonoids, sterols, cucurbitacin saponins, polyphenolics, proteins, and carbohydrates. The results obtained suggest marked antihyperlipidemic and hypolipidemic activity of the extracts.

  18. Computer-aided drug design platform using PyMOL.

    PubMed

    Lill, Markus A; Danielson, Matthew L

    2011-01-01

    The understanding and optimization of protein-ligand interactions are instrumental to medicinal chemists investigating potential drug candidates. Over the past couple of decades, many powerful standalone tools for computer-aided drug discovery have been developed in academia providing insight into protein-ligand interactions. As programs are developed by various research groups, a consistent user-friendly graphical working environment combining computational techniques such as docking, scoring, molecular dynamics simulations, and free energy calculations is needed. Utilizing PyMOL we have developed such a graphical user interface incorporating individual academic packages designed for protein preparation (AMBER package and Reduce), molecular mechanics applications (AMBER package), and docking and scoring (AutoDock Vina and SLIDE). In addition to amassing several computational tools under one interface, the computational platform also provides a user-friendly combination of different programs. For example, utilizing a molecular dynamics (MD) simulation performed with AMBER as input for ensemble docking with AutoDock Vina. The overarching goal of this work was to provide a computational platform that facilitates medicinal chemists, many who are not experts in computational methodologies, to utilize several common computational techniques germane to drug discovery. Furthermore, our software is open source and is aimed to initiate collaborative efforts among computational researchers to combine other open source computational methods under a single, easily understandable graphical user interface.

  19. Computer-aided drug design platform using PyMOL

    NASA Astrophysics Data System (ADS)

    Lill, Markus A.; Danielson, Matthew L.

    2011-01-01

    The understanding and optimization of protein-ligand interactions are instrumental to medicinal chemists investigating potential drug candidates. Over the past couple of decades, many powerful standalone tools for computer-aided drug discovery have been developed in academia providing insight into protein-ligand interactions. As programs are developed by various research groups, a consistent user-friendly graphical working environment combining computational techniques such as docking, scoring, molecular dynamics simulations, and free energy calculations is needed. Utilizing PyMOL we have developed such a graphical user interface incorporating individual academic packages designed for protein preparation (AMBER package and Reduce), molecular mechanics applications (AMBER package), and docking and scoring (AutoDock Vina and SLIDE). In addition to amassing several computational tools under one interface, the computational platform also provides a user-friendly combination of different programs. For example, utilizing a molecular dynamics (MD) simulation performed with AMBER as input for ensemble docking with AutoDock Vina. The overarching goal of this work was to provide a computational platform that facilitates medicinal chemists, many who are not experts in computational methodologies, to utilize several common computational techniques germane to drug discovery. Furthermore, our software is open source and is aimed to initiate collaborative efforts among computational researchers to combine other open source computational methods under a single, easily understandable graphical user interface.

  20. Dynamique moléculaire et canaux ioniques

    NASA Astrophysics Data System (ADS)

    Crouzy, S.

    2005-11-01

    Diffusion de neutrons et Dynamique Moléculaire (DM) sont deux techniques intimement liées car elles portent sur les mêmes échelles de temps: la première apporte des informations structurales ou dynamiques sur le système physique ou biologique, la seconde permet de décoder ces informations à travers un modèle facilitant l'interprétation des résultats. Au delà de l'intérêt que la technique de DM peut avoir en relation directe avec les neutrons, il est intéressant de comprendre comment les modèles sont construits et comment les techniques de simulation peuvent aller beaucoup plus loin que de simples modélisations. Nous décrirons brièvement, dans la suite de cet exposé, la technique de DM et les méthodes plus sophistiquées de calculs d'énergie libre et de potentiels de force moyenne à partir des simulations de DM. Puis nous verrons avec deux exemples tirés de nos travaux théoriques sur les canaux ioniques comment ces calculs peuvent nous donner accès à des vitesses de réaction ou des constantes d'affinité ou de liaison. La première étude porte sur un analogue de la gramicidine A qui forme un canal conducteur d'ions interrompus par le basculement d'un cycle dioxolane [1]. La seconde concerne le canal potassique KcsA dont nous avons étudié le blocage du coté extracellulaire par l'ion Tetra Ethyl Ammonium [2].

  1. ExoMol line list - XXI. Nitric Oxide (NO)

    NASA Astrophysics Data System (ADS)

    Wong, Andy; Yurchenko, Sergei N.; Bernath, Peter; Müller, Holger S. P.; McConkey, Stephanie; Tennyson, Jonathan

    2017-09-01

    Line lists for the X 2Π electronic ground state for the parent isotopologue of nitric oxide (14N16O) and five other major isotopologues (14N17O, 14N18O, 15N16O, 15N17O and 15N18O) are presented. The line lists are constructed using empirical energy levels (and line positions) and high-level ab initio intensities. The energy levels were obtained using a combination of two approaches, from an effective Hamiltonian and from solving the rovibronic Schrödinger equation variationally. The effective Hamiltonian model was obtained through a fit to the experimental line positions of NO available in the literature for all six isotopologues using the programs spfit and spcat. The variational model was built through a least squares fit of the ab initio potential and spin-orbit curves to the experimentally derived energies and experimental line positions of the main isotopologue only using the duo program. The ab initio potential energy, spin-orbit and dipole moment curves (PEC, SOC and DMC) are computed using high-level ab initio methods and the marvel method is used to obtain energies of NO from experimental transition frequencies. The line lists are constructed for each isotopologue based on the use of the most accurate energy levels and the ab initio DMC. Each line list covers a wavenumber range from 0 to 40 000 cm-1 with approximately 22 000 rovibronic states and 2.3-2.6 million transitions extending to Jmax = 184.5 and vmax = 51. Partition functions are also calculated up to a temperature of 5000 K. The calculated absorption line intensities at 296 K using these line lists show excellent agreement with those included in the HITRAN and HITEMP data bases. The computed NO line lists are the most comprehensive to date, covering a wider wavenumber and temperature range compared to both the HITRAN and HITEMP data bases. These line lists are also more accurate than those used in HITEMP. The full line lists are available from the CDS http://cdsarc.u-strasbg.fr and ExoMol www

  2. Deep Sub-micro mol{\\cdot }mol^{-1} Water-Vapor Measurement by Dual-Ball SAW Sensors for Temperature Compensation

    NASA Astrophysics Data System (ADS)

    Takeda, N.; Oizumi, T.; Tsuji, T.; Akao, S.; Takayanagi, K.; Nakaso, N.; Yamanaka, K.

    2015-12-01

    A collimated surface acoustic wave (SAW) circles around the equator of a sphere hundreds of times. Because of the long distance travel of the collimated SAW, a small change in the SAW propagation caused by the environment of the sphere can be accumulated as a measurable range in amplitude and/or in delay time. So, a spherical SAW device enables highly sensitive water-vapor measurements. In this paper, deep sub \\upmu mol{\\cdot }mol^{-1} water-vapor detection by 1 mm diameter quartz crystal ball SAW sensors is described. To measure such a low water-vapor concentration in real time, it is necessary to compensate the temperature dependence of the ball SAW sensor, which is about 20 ppm{\\cdot }°C^{-1} in delay time change. A dual-frequency burst analog detector was developed for the temperature compensation in real time. By using a harmonic SAW sensor, which was excited by 80 MHz and 240 MHz at the same time, it was confirmed that the delay time drift for a temperature range of 21.0°C ± 1.0°C became less than 0.05 ppm in delay time change. By using dual-ball SAW sensors (which included a 150 MHz sensor with a water-vapor sensitive layer and a 240 MHz sensor as a reference), water-vapor concentrations from 0.1 \\upmu mol{\\cdot }mol^{-1} to 5 \\upmu mol{\\cdot }mol^{-1} were successfully measured. It appears that the delay time change is proportional to the square root of the water-vapor concentration. The detection limit determined by the electrical noise of the system was estimated at 0.01 \\upmu mol{\\cdot }mol^{-1}.

  3. Optical properties of LiNbO3:Mg(5.21 mol %) and LiNbO3:Fe(0.009 mol %):Mg(5.04 mol %) crystals

    NASA Astrophysics Data System (ADS)

    Sidorov, N. V.; Palatnikov, M. N.; Kruk, A. A.; Yanichev, A. A.; Makarova, O. V.; Teplyakova, N. A.; Pikoul, O. Yu.

    2014-02-01

    Using methods of electronic spectroscopy, laser conoscopy, photoinduced (photoreactive) light scattering, and Raman light-scattering spectroscopy, we have studied the optical homogeneity, optical transmission, and photorefractive properties of single crystals LiNbO3:Mg(5.21 mol %) and LiNbO3:Fe(0.009 mol %):Mg(5.04 mol %) that were grown from congruent melts. We have ascertained that doping with "nonphotorefractive" Mg2+ cations causes suppression of the photorefractive effect in a lithium-niobate crystal. Upon double doping (Fe:Mg), if the concentration of Mg2+ cations exceeds the threshold concentration, the photorefractive effect is almost not observed and the presence of "photorefractive" Fe cations does not affect the photorefractive effect as strongly as in congruent crystals doped with Fe.

  4. GridMol: a grid application for molecular modeling and visualization.

    PubMed

    Sun, Yanhua; Shen, Bin; Lu, Zhonghua; Jin, Zhong; Chi, Xuebin

    2008-02-01

    In this paper we present GridMol, an extensible tool for building a high performance computational chemistry platform in the grid environment. GridMol provides computational chemists one-stop service for molecular modeling, scientific computing and molecular information visualization. GridMol is not only a visualization and modeling tool but also simplifies control of remote Grid software that can access high performance computing resources. GridMol has been successfully integrated into China National Grid, the most powerful Chinese Grid Computing platform. In Section "Grid computing" of this paper, a computing example is given to show the availability and efficiency of GridMol. GridMol is coded using Java and Java3D for portability and cross-platform compatibility (Windows, Linux, MacOS X and UNIX). GridMol can run not only as a stand-alone application, but also as an applet through web browsers. In this paper, we will present the techniques for molecular visualization, molecular modeling and grid computing. GridMol is available free of charge under the GNU Public License (GPL) from our website: http://www.sccas.cn/~syh/GridMol/index.html.

  5. GridMol: a grid application for molecular modeling and visualization

    NASA Astrophysics Data System (ADS)

    Sun, Yanhua; Shen, Bin; Lu, Zhonghua; Jin, Zhong; Chi, Xuebin

    2008-02-01

    In this paper we present GridMol, an extensible tool for building a high performance computational chemistry platform in the grid environment. GridMol provides computational chemists one-stop service for molecular modeling, scientific computing and molecular information visualization. GridMol is not only a visualization and modeling tool but also simplifies control of remote Grid software that can access high performance computing resources. GridMol has been successfully integrated into China National Grid, the most powerful Chinese Grid Computing platform. In Section "Grid computing" of this paper, a computing example is given to show the availability and efficiency of GridMol. GridMol is coded using Java and Java3D for portability and cross-platform compatibility (Windows, Linux, MacOS X and UNIX). GridMol can run not only as a stand-alone application, but also as an applet through web browsers. In this paper, we will present the techniques for molecular visualization, molecular modeling and grid computing. GridMol is available free of charge under the GNU Public License (GPL) from our website: http://www.sccas.cn/ syh/GridMol/index.html.

  6. HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales

    SciTech Connect

    Riccardi, Demian M.; Parks, Jerry M.; Johs, Alexander; Smith, Jeremy C.

    2015-03-20

    HackaMol is an open source, object-oriented toolkit written in Modern Perl that organizes atoms within molecules and provides chemically intuitive attributes and methods. The library consists of two components: HackaMol, the core that contains classes for storing and manipulating molecular information, and HackaMol::X, the extensions that use the core. We tested the core; it is well-documented and easy to install across computational platforms. Our goal for the extensions is to provide a more flexible space for researchers to develop and share new methods. In this application note, we provide a description of the core classes and two extensions: HackaMol::X::Calculator, an abstract calculator that uses code references to generalize interfaces with external programs, and HackaMol::X::Vina, a structured class that provides an interface with the AutoDock Vina docking program.

  7. HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales.

    PubMed

    Riccardi, Demian; Parks, Jerry M; Johs, Alexander; Smith, Jeremy C

    2015-04-27

    HackaMol is an open source, object-oriented toolkit written in Modern Perl that organizes atoms within molecules and provides chemically intuitive attributes and methods. The library consists of two components: HackaMol, the core that contains classes for storing and manipulating molecular information, and HackaMol::X, the extensions that use the core. The core is well-tested, well-documented, and easy to install across computational platforms. The goal of the extensions is to provide a more flexible space for researchers to develop and share new methods. In this application note, we provide a description of the core classes and two extensions: HackaMol::X::Calculator, an abstract calculator that uses code references to generalize interfaces with external programs, and HackaMol::X::Vina, a structured class that provides an interface with the AutoDock Vina docking program.

  8. An Introduction to Using the Method of Levels (MOL) Therapy to Work with People Experiencing Psychosis.

    PubMed

    Tai, Sara J

    2016-01-01

    This paper provides a basic introduction to using method of levels (MOL) therapy with people experiencing psychosis. As MOL is a direct application of perceptual control theory (PCT), a brief overview of the three main theoretical principles of this theory--control, conflict, and reorganization will be outlined in relation to understanding psychosis. In particular, how these principles form the basis of problem conceptualisation and determine what an MOL therapist is required to do during therapy will be illustrated. A practical description of MOL will be given, using case examples and short excerpts of therapeutic interactions. Some direct contrasts will also be made with cognitive behaviour therapy for psychosis (CBTp) and psychodynamic approaches (PA) in order to help illustrate the theory and practice of MOL.

  9. HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales

    DOE PAGES

    Riccardi, Demian M.; Parks, Jerry M.; Johs, Alexander; ...

    2015-03-20

    HackaMol is an open source, object-oriented toolkit written in Modern Perl that organizes atoms within molecules and provides chemically intuitive attributes and methods. The library consists of two components: HackaMol, the core that contains classes for storing and manipulating molecular information, and HackaMol::X, the extensions that use the core. We tested the core; it is well-documented and easy to install across computational platforms. Our goal for the extensions is to provide a more flexible space for researchers to develop and share new methods. In this application note, we provide a description of the core classes and two extensions: HackaMol::X::Calculator, anmore » abstract calculator that uses code references to generalize interfaces with external programs, and HackaMol::X::Vina, a structured class that provides an interface with the AutoDock Vina docking program.« less

  10. MolAxis: Efficient and Accurate Identification of Channels in Macromolecules

    PubMed Central

    Yaffe, Eitan; Fishelovitch, Dan; Wolfson, Haim J.; Halperin, Dan; Nussinov, Ruth

    2009-01-01

    Channels and cavities play important roles in macromolecular functions, serving as access/exit routes for substrates/products, cofactor and drug binding, catalytic sites, and ligand/protein. In addition, channels formed by transmembrane proteins serve as transporters and ion channels. MolAxis is a new sensitive and fast tool for the identification and classification of channels and cavities of various sizes and shapes in macromolecules. MolAxis constructs corridors, which are pathways that represent probable routes taken by small molecules passing through channels. The outer medial axis of the molecule is the collection of points that have more than one closest atom. It is composed of two-dimensional surface patches and can be seen as a skeleton of the complement of the molecule. We have implemented in MolAxis a novel algorithm that uses state-of-the-art computational geometry techniques to approximate and scan a useful subset of the outer medial axis, thereby reducing the dimension of the problem and consequently rendering the algorithm extremely efficient. MolAxis is designed to identify channels that connect buried cavities to the outside of macromolecules and to identify transmembrane channels in proteins. We apply MolAxis to enzyme cavities and transmembrane proteins. We further utilize MolAxis to monitor channel dimensions along Molecular Dynamics trajectories of a human Cytochrome P450. MolAxis constructs high quality corridors for snapshots at picosecond time-scale intervals substantiating the gating mechanism in the 2e substrate access channel. We compare our results with previous tools in terms of accuracy, performance and underlying theoretical guarantees of finding the desired pathways. MolAxis is available on line as a web-server and as a standalone easy-to-use program (http://bioinfo3d.cs.tau.ac.il/MolAxis/). PMID:18393395

  11. Fotoexcitación de Moléculas Pequeñas

    NASA Astrophysics Data System (ADS)

    González Díaz, P. F.

    El modelo estocástico no puede justificar la excitación multi-fotónica de moléculas pequeñas o muy simétricas. Basándonos en un escenario de interacción radiación-molécula cooperativo para la absorción de N-1 fotones IR por un sistema de N niveles, se especula que un posible mecanismo para la excitación no estocástica de moléculas pudiera ser la generación de procesos caóticos intra-moleculares.

  12. Hydrocarbon gas standards at the pmol/mol level to support ambient atmospheric measurements.

    PubMed

    Rhoderick, George C; Duewer, David L; Ning, Li; DeSirant, Kathryn

    2010-02-01

    Studies of climate change increasingly recognize the diverse influences exerted by hydrocarbons in the atmosphere, including roles in particulates and ozone formation. Measurements of key non-methane hydrocarbons (NMHCs) suggest atmospheric concentrations ranging from low pmol/mol to nmol/mol, depending on location and compound. To accurately establish concentration trends and to relate measurement records from many laboratories and researchers, it is essential to have good calibration standards. Several of the world's National Metrology Institutes (NMIs) are developing primary and secondary reference gas standards at the nmol/mol level. While the U.S. NMI, the National Institute of Standards and Technology (NIST), has developed pmol/mol standards for halocarbons and some volatile organics, the feasibility of preparing well-characterized, stable standards for NMHCs at the pmol/mol level is not yet established. NIST recently developed a suite of primary standards by gravimetric dilution that contains 18 NMHCs covering the concentration range of 60 pmol/mol to 230 pmol/mol. Taking into account the small but chemically significant contribution of NMHCs in the high-purity diluent nitrogen used in their preparation, the relative concentrations and short-term stability (2 to 3 months) of these NMHCs in the primary standards have been confirmed by chromatographic analysis. The gravimetric values assigned from the methods used to prepare the materials and the analytical concentrations determined from chromatographic analysis generally agree to within +/-2 pmol/mol. However, anomalous results for several of the compounds reflect the difficulties inherent in avoiding contamination and making accurate measurements at these very low levels.

  13. Revision of the gas-phase acidity scale below 300 kcal mol(-1).

    PubMed

    Leito, Ivo; Raamat, Elin; Kütt, Agnes; Saame, Jaan; Kipper, Karin; Koppel, Ilmar A; Koppel, Ivar; Zhang, Min; Mishima, Masaaki; Yagupolskii, Lev M; Garlyauskayte, Romute Yu; Filatov, Andrey A

    2009-07-23

    The gas-phase acidity (GA) scale from (CF(3)CO)(2)NH to (C(2)F(5)SO(2))(2)NH--about a 24 kcal mol(-1) range of gas-phase acidities--was reexamined using the Fourier transform ion cyclotron resonance equilibrium measurement approach. Some additions and modifications to the standard methodology of GA measurements were introduced (estimation of partial pressures from mass spectra of the compounds, instead of the pressure gauge readings and use of long reaction times) to achieve higher reliability. Gas-phase acidities of 18 compounds were determined for the first time. The results reveal a contraction of the previously published values in this part of the scale. In particular, the GA values of (CF(3)SO(2))(2)NH and (C(2)F(5)SO(2))(2)NH (important components of lithium ion battery electrolytes and ionic liquids) were revised toward stronger acidities from 291.8 kcal mol(-1) to 286.5 kcal mol(-1) and from 289.4 kcal mol(-1) to 283.7 kcal mol(-1) (i.e., by 5.3 and 5.7 kcal mol(-1)), respectively. Experimental and computational evidence is presented in support of the current results.

  14. Molecular Subtyping of Salmonella Typhimurium with Multiplex Oligonucleotide Ligation-PCR (MOL-PCR).

    PubMed

    Wuyts, Véronique; Mattheus, Wesley; Roosens, Nancy H C; Marchal, Kathleen; Bertrand, Sophie; De Keersmaecker, Sigrid C J

    2017-01-01

    A multiplex oligonucleotide ligation-PCR (MOL-PCR) assay is a valuable high-throughput technique for the detection of bacteria and viruses, for characterization of pathogens and for diagnosis of genetic diseases, as it allows one to combine different types of molecular markers in a high-throughput multiplex assay. A MOL-PCR assay starts with a multiplex oligonucleotide ligation reaction for detection of the molecular marker, followed by a singleplex PCR for signal amplification and analysis of the MOL-PCR products on a Luminex platform. This last step occurs through a liquid bead suspension array in which the MOL-PCR products are hybridized to MagPlex-TAG beads.In this chapter, we describe the complete procedure for a MOL-PCR assay for subtyping of Salmonella enterica subsp. enterica serovar Typhimurium (S. Typhimurium) and its monophasic variant S. 1,4[5],12:i:- from DNA isolation through heat lysis up to data interpretation through a Gödel Prime Product. The subtyping assay consists of 50 discriminative molecular markers and two internal positive control markers divided over three MOL-PCR assays.

  15. International comparison of a hydrocarbon gas standard at the picomol per mol level.

    PubMed

    Rhoderick, George C; Duewer, David L; Apel, Eric; Baldan, Annarita; Hall, Bradley; Harling, Alice; Helmig, Detlev; Heo, Gwi Suk; Hueber, Jacques; Kim, Mi Eon; Kim, Yong Doo; Miller, Ben; Montzka, Steve; Riemer, Daniel

    2014-03-04

    Studies of climate change increasingly recognize the diverse influences of hydrocarbons in the atmosphere, including roles in particulates and ozone formation. Measurements of key nonmethane hydrocarbons (NMHCs) suggest atmospheric mole fractions ranging from low picomoles per mol (ppt) to nanomoles per mol (ppb), depending on location and compound. To accurately establish mole fraction trends and to relate measurement records from many laboratories and researchers, it is essential to have accurate, stable, calibration standards. In February of 2008, the National Institute of Standards and Technology (NIST) developed and reported on picomoles per mol standards containing 18 nonmethane hydrocarbon compounds covering the mole fraction range of 60 picomoles per mol to 230 picomoles per mol. The stability of these gas mixtures was only characterized over a short time period (2 to 3 months). NIST recently prepared a suite of primary standard gas mixtures by gravimetric dilution to ascertain the stability of the 2008 picomoles per mol NMHC standards suite. The data from this recent chromatographic intercomparison of the 2008 to the 2011 suites confirm a much longer stability of almost 5 years for 15 of the 18 hydrocarbons; the double-bonded alkenes of propene, isobutene, and 1-pentene showed instability, in line with previous publications. The agreement between the gravimetric values from preparation and the analytical mole fractions determined from regression illustrate the internal consistency of the suite within ±2 pmol/mol. However, results for several of the compounds reflect stability problems for the three double-bonded hydrocarbons. An international intercomparison on one of the 2008 standards has also been completed. Participants included National Metrology Institutes, United States government laboratories, and academic laboratories. In general, results for this intercomparison agree to within about ±5% with the gravimetric mole fractions of the hydrocarbons.

  16. MolTalk--a programming library for protein structures and structure analysis.

    PubMed

    Diemand, Alexander V; Scheib, Holger

    2004-04-19

    Two of the mostly unsolved but increasingly urgent problems for modern biologists are a) to quickly and easily analyse protein structures and b) to comprehensively mine the wealth of information, which is distributed along with the 3D co-ordinates by the Protein Data Bank (PDB). Tools which address this issue need to be highly flexible and powerful but at the same time must be freely available and easy to learn. We present MolTalk, an elaborate programming language, which consists of the programming library libmoltalk implemented in Objective-C and the Smalltalk-based interpreter MolTalk. MolTalk combines the advantages of an easy to learn and programmable procedural scripting with the flexibility and power of a full programming language. An overview of currently available applications of MolTalk is given and with PDBChainSaw one such application is described in more detail. PDBChainSaw is a MolTalk-based parser and information extraction utility of PDB files. Weekly updates of the PDB are synchronised with PDBChainSaw and are available for free download from the MolTalk project page http://www.moltalk.org following the link to PDBChainSaw. For each chain in a protein structure, PDBChainSaw extracts the sequence from its co-ordinates and provides additional information from the PDB-file header section, such as scientific organism, compound name, and EC code. MolTalk provides a rich set of methods to analyse and even modify experimentally determined or modelled protein structures. These methods vary in complexity and are thus suitable for beginners and advanced programmers alike. We envision MolTalk to be most valuable in the following applications:1) To analyse protein structures repetitively in large-scale, i.e. to benchmark protein structure prediction methods or to evaluate structural models. The quality of the resulting 3D-models can be assessed by e.g. calculating a Ramachandran-Sasisekharan plot.2) To quickly retrieve information for (a limited number of

  17. Polygenic expression of teratozoospermia and normal fertility in B10.MOL-TEN1 mouse strain.

    PubMed

    Hirawatari, Keitaro; Hanzawa, Naoto; Kuwahara, Maki; Aoyama, Hiroaki; Miura, Ikuo; Wakana, Shigeharu; Gotoh, Hideo

    2015-05-01

    Subfertility and infertility are two major reproductive health problems in human and domestic animals. The contribution of the genotype to these conditions is poorly understood. To examine the genetic basis of male subfertility, we analyzed its relationship to sperm morphology in B10.MOL-TEN1 mice, which shows high-frequencies (about 50%) of morphologically abnormal sperm. Drastic histological changes were also found in the testis of the B10.MOL-TEN1. Segregation analysis showed that the abnormal sperm phenotype in B10.MOL-TEN1 was inherited and was predictably controlled by at least three loci. We also found that male fertility of this strain was normal. These findings indicate a complicated relationship between sperm morphology and male subfertility.

  18. COOMET.QM-K93 (COOMET 615/RU/13): key comparison in the field of measuring of the ethanol amount fraction in nitrogen (120 μmol/mol)

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Efremova, O. V.; Fatina, O. V.; Orshanskaia, A. A.; Rozhnov, M. S.; Melnyk, D. M.; Petryshyn, P. V.

    2016-01-01

    The relevance of the COOMET.QM-K93 comparison is founded on paying particular attention to reliability of measurements which are performed during the medical examination of drivers of vehicles in order to assess the degree of alcoholic intoxication. Standard gas mixtures of ethanol in nitrogen in cylinders under pressure play a key role in providing metrological assurance of breath-alcohol analyzers. Participating laboratories: VNIIM and Ukrmetrteststandart. This comparison was carried out in 2014-2015. This supplementary comparison supports CMC claims for: ethanol in the range 50-500 μmol/mol in a matrix of either nitrogen or synthetic air. Results: The results are consistent with the reference values. Main text To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  19. Automated protein motif generation in the structure-based protein function prediction tool ProMOL.

    PubMed

    Osipovitch, Mikhail; Lambrecht, Mitchell; Baker, Cameron; Madha, Shariq; Mills, Jeffrey L; Craig, Paul A; Bernstein, Herbert J

    2015-12-01

    ProMOL, a plugin for the PyMOL molecular graphics system, is a structure-based protein function prediction tool. ProMOL includes a set of routines for building motif templates that are used for screening query structures for enzyme active sites. Previously, each motif template was generated manually and required supervision in the optimization of parameters for sensitivity and selectivity. We developed an algorithm and workflow for the automation of motif building and testing routines in ProMOL. The algorithm uses a set of empirically derived parameters for optimization and requires little user intervention. The automated motif generation algorithm was first tested in a performance comparison with a set of manually generated motifs based on identical active sites from the same 112 PDB entries. The two sets of motifs were equally effective in identifying alignments with homologs and in rejecting alignments with unrelated structures. A second set of 296 active site motifs were generated automatically, based on Catalytic Site Atlas entries with literature citations, as an expansion of the library of existing manually generated motif templates. The new motif templates exhibited comparable performance to the existing ones in terms of hit rates against native structures, homologs with the same EC and Pfam designations, and randomly selected unrelated structures with a different EC designation at the first EC digit, as well as in terms of RMSD values obtained from local structural alignments of motifs and query structures. This research is supported by NIH grant GM078077.

  20. Élaboration de films de molécules organiques par ablation par laser UV

    NASA Astrophysics Data System (ADS)

    Hernandez-Perez, M. A.; Garapon, C.; Champeaux, C.; Coleman, A. W.

    2006-12-01

    Les potentialités des méthodes de dépôt par ablation laser (PLD) pour la préparation de films minces de matériaux organiques sont illustrées par un bref rappel bibliographique et par des résultats expérimentaux concernant des molécules d'intérêt biologique (acides aminés, calix-arènes, protéines). Les films sont préparés par PLD avec un laser KrF sans dégradation de la structure chimique des molécules dans une gamme de fluences de quelques dizaines à quelques centaines de mJ/cm2. Les propriétés structurales et optiques des films sont étudiées en fonction de la fluence du laser et mettent en évidence des arrangements moléculaires particuliers induits par cette méthode de dépôt. Le guidage optique a été obtenu pour des films de toutes ces molécules.

  1. Mol-ecular and crystal structure of gossypol tetra-methyl ether with an unknown solvate.

    PubMed

    Honkeldieva, Muhabbat; Talipov, Samat; Mardanov, Rustam; Ibragimov, Bakhtiyar

    2015-02-01

    The title compound, C34H38O8 (systematic name: 5,5'-diisopropyl-2,2',3,3'-tetra-meth-oxy-7,7'-dimethyl-2H,2'H-8,8'-bi-[naphtho-[1,8-bc]furan]-4,4'-diol), has been obtained from a gossypol solution in a mixture of dimethyl sulfate and methanol. The mol-ecule is situated on a twofold rotation axis, so the asymmetric unit contains one half-mol-ecule. In the mol-ecule, the hy-droxy groups are involved in intra-molecular O-H⋯O hydrogen bonds, and the two naphthyl fragments are inclined each to other by 83.8 (1)°. In the crystal, weak C-H⋯O and C-H⋯π inter-actions consolidate the packing, which exhibits channels with an approximate diameter of 6 Å extending along the c-axis direction. These channels are filled with highly disordered solvent mol-ecules, so their estimated scattering contribution was subtracted from the observed diffraction data using the SQUEEZE option in PLATON [Spek, A. L. (2015). Acta Cryst. C71, 9-18].

  2. MOL Zero G Flight Test Plan. DD Form 1423. Data Item UT-(133).

    DTIC Science & Technology

    Contents: Principal test categories: (Instrument, display, and control bays, Personal hygiene and waste management assembly, Food storage and food ... waste compartment assembly, Equipment stowage, Flight crew equipment, IV locomotion and restraint devices, Crew conditioning equipment, MOL tunnel hatch testing, Data reentry vehicle (DRV) hatch testing).

  3. Simplifying and enhancing the use of PyMOL with horizontal scripts.

    PubMed

    Mooers, Blaine H M

    2016-10-01

    Scripts are used in PyMOL to exert precise control over the appearance of the output and to ease remaking similar images at a later time. We developed horizontal scripts to ease script development. A horizontal script makes a complete scene in PyMOL like a traditional vertical script. The commands in a horizontal script are separated by semicolons. These scripts are edited interactively on the command line with no need for an external text editor. This simpler workflow accelerates script development. In using PyMOL, the illustration of a molecular scene requires an 18-element matrix of view port settings. The default format spans several lines and is laborious to manually reformat for one line. This default format prevents the fast assembly of horizontal scripts that can reproduce a molecular scene. We solved this problem by writing a function that displays the settings on one line in a compact format suitable for horizontal scripts. We also demonstrate the mapping of aliases to horizontal scripts. Many aliases can be defined in a single script file, which can be useful for applying costume molecular representations to any structure. We also redefined horizontal scripts as Python functions to enable the use of the help function to print documentation about an alias to the command history window. We discuss how these methods of using horizontal scripts both simplify and enhance the use of PyMOL in research and education.

  4. Final report on international comparison CCQM-K74: Nitrogen dioxide, 10 µmol/mol

    NASA Astrophysics Data System (ADS)

    Flores, Edgar; Idrees, Faraz; Moussay, Philippe; Viallon, Joële; Wielgosz, Robert; Fernández, Teresa; Ramírez, Sergio; Rojo, Andrés; Shinji, Uehara; Waldén, Jari; Sega, Michela; Sang-Hyub, Oh; Macé, Tatiana; Couret, Cedric; Qiao, Han; Smeulders, Damian; Guenther, Franklin R.; Thorn, William J., III; Tshilongo, James; Godwill Ntsasa, Napo; Štovcík, Viliam; Valková, Miroslava; Konopelko, Leonid; Gromova, Elena; Nieuwenkamp, Gerard; Wessel, Rob M.; Milton, Martin; Harling, Alice; Vargha, Gergely; Tuma, Dirk; Kohl, Anka; Schulz, Gert

    2012-01-01

    There is a high international priority attached to activities which reduce NOx in the atmosphere. The current level of permitted emissions is typically between 50 µmol/mol and 100 µmol/mol, but lower values are expected in the future. Currently, ambient air quality monitoring regulations also require the measurement of NOx mole fractions as low as 0.2 µmol/mol. The production of accurate standards at these levels of mole fractions requires either dilution of a stable higher concentration gas standard or production by a dynamic technique, for example one based on permeation tubes. The CCQM-K74 key comparison was designed to evaluate the level of comparability of National Metrology Institutes' measurement capabilities and standards for nitrogen dioxide (NO2) at a nominal mole fraction of 10 µmol/mol. The measurements of this key comparison took place from June 2009 to May 2010. Seventeen laboratories took part in this comparison coordinated by the BIPM and VSL. The key comparison reference value was based on BIPM measurement results, and the standard measurement uncertainty of the reference value was 0.042 µmol/mol. This key comparison demonstrated that the results of the majority of the participants agreed within limits of ±3% relative to the reference value. The results of only one laboratory lay significantly outside these limits. Likewise this comparison made clear that a full interpretation of the results of the comparison needed to take into account the presence of nitric acid (in the range 100 nmol/mol to 350 nmol/mol) in the cylinders circulated as part of the comparison, as well as the possible presence of nitric acid in the primary standards used by participating laboratories. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the

  5. The ExoMol database: Molecular line lists for exoplanet and other hot atmospheres

    NASA Astrophysics Data System (ADS)

    Tennyson, Jonathan; Yurchenko, Sergei N.; Al-Refaie, Ahmed F.; Barton, Emma J.; Chubb, Katy L.; Coles, Phillip A.; Diamantopoulou, S.; Gorman, Maire N.; Hill, Christian; Lam, Aden Z.; Lodi, Lorenzo; McKemmish, Laura K.; Na, Yueqi; Owens, Alec; Polyansky, Oleg L.; Rivlin, Tom; Sousa-Silva, Clara; Underwood, Daniel S.; Yachmenev, Andrey; Zak, Emil

    2016-09-01

    The ExoMol database (www.exomol.com) provides extensive line lists of molecular transitions which are valid over extended temperatures ranges. The status of the current release of the database is reviewed and a new data structure is specified. This structure augments the provision of energy levels (and hence transition frequencies) and Einstein $A$ coefficients with other key properties, including lifetimes of individual states, temperature-dependent cooling functions, Land\\'e $g$-factors, partition functions, cross sections, $k$-coefficients and transition dipoles with phase relations. Particular attention is paid to the treatment of pressure broadening parameters. The new data structure includes a definition file which provides the necessary information for utilities accessing ExoMol through its application programming interface (API). Prospects for the inclusion of new species into the database are discussed.

  6. Calcul de spectres de molécules fortement excitées

    NASA Astrophysics Data System (ADS)

    Leforestier, C.

    1998-09-01

    Recent methods aimed at computing highly excited molecular spectra are presented. Two types of complementary methods are discussed: improvement of the molecular basis set by preconditioning, and iterative approaches designed to extract a few levels from a complex spectrum. Nous présentons les méthodes les plus utilisées actuellement pour calculer les spectres de molécules fortement excitées. Deux types de méthodes complémentaires sont essentiellement discutées: les premières cherchent à améliorer la base moléculaire de travail par préconditionnement, alors que les secondes utilisent des approches itératives capables d'extraire un petit nombre de niveaux d'un spectre complexe.

  7. iMOLSDOCK: Induced-fit docking using mutually orthogonal Latin squares (MOLS).

    PubMed

    Paul, D Sam; Gautham, N

    2017-03-18

    We have earlier reported the MOLSDOCK technique to perform rigid receptor/flexible ligand docking. The method uses the MOLS method, developed in our laboratory. In this paper we report iMOLSDOCK, the 'flexible receptor' extension we have carried out to the algorithm MOLSDOCK. iMOLSDOCK uses mutually orthogonal Latin squares (MOLS) to sample the conformation and the docking pose of the ligand and also the flexible residues of the receptor protein. The method then uses a variant of the mean field technique to analyze the sample to arrive at the optimum. We have benchmarked and validated iMOLSDOCK with a dataset of 44 peptide-protein complexes with peptides. We have also compared iMOLSDOCK with other flexible receptor docking tools GOLD v5.2.1 and AutoDock Vina. The results obtained show that the method works better than these two algorithms, though it consumes more computer time.

  8. Compressive Creep Behavior of Spark Plasma Sintered 8 mol% Yttria Stabilized Cubic Zirconia

    NASA Astrophysics Data System (ADS)

    Robles Arellano, K. D.; Bichler, L.; Mondal, K.; Fong, R.

    2014-10-01

    The present paper describes compressive creep behavior of cubic 8 mol% Yttria-stabilized Zirconia, fabricated by spark plasma sintering, in the temperature range of 1300-1330 °C at a stress level of 78-193 MPa in vacuum. The pre- and post-creep microstructures, along with the values of the stress exponent ( n = 1.7-2.7) and the activation energy ( Q = 711-757 kJ/mol) suggest that a mixed mode of plastic deformation, dominated by grain boundary sliding, occurred in this material. The relatively high activation energy observed was related to the pinning of the grain boundaries by voids during creep, leading to microcrack formation, shear strain-induced grain exfoliation, and finally creation of new voids at grain boundaries.

  9. Towards J/mol Accuracy for the Cohesive Energy of Solid Argon.

    PubMed

    Schwerdtfeger, Peter; Tonner, Ralf; Moyano, Gloria E; Pahl, Elke

    2016-09-26

    The cohesive energies of argon in its cubic and hexagonal closed packed structures are computed with an unprecedented accuracy of about 5 J mol(-1) (corresponding to 0.05 % of the total cohesive energy). The same relative accuracy with respect to experimental data is also found for the face-centered cubic lattice constant deviating by ca. 0.003 Å. This level of accuracy was enabled by using high-level theoretical, wave-function-based methods within a many-body decomposition of the interaction energy. Static contributions of two-, three-, and four-body fragments of the crystal are all individually converged to sub-J mol(-1) accuracy and complemented by harmonic and anharmonic vibrational corrections. Computational chemistry is thus achieving or even surpassing experimental accuracy for the solid-state rare gases.

  10. MolProbity: all-atom structure validation for macromolecular crystallography

    SciTech Connect

    Chen, Vincent B.; Arendall, W. Bryan III; Headd, Jeffrey J.; Keedy, Daniel A.; Immormino, Robert M.; Kapral, Gary J.; Murray, Laura W.; Richardson, Jane S.; Richardson, David C.

    2010-01-01

    MolProbity structure validation will diagnose most local errors in macromolecular crystal structures and help to guide their correction. MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and nucleic acids. It relies heavily on the power and sensitivity provided by optimized hydrogen placement and all-atom contact analysis, complemented by updated versions of covalent-geometry and torsion-angle criteria. Some of the local corrections can be performed automatically in MolProbity and all of the diagnostics are presented in chart and graphical forms that help guide manual rebuilding. X-ray crystallography provides a wealth of biologically important molecular data in the form of atomic three-dimensional structures of proteins, nucleic acids and increasingly large complexes in multiple forms and states. Advances in automation, in everything from crystallization to data collection to phasing to model building to refinement, have made solving a structure using crystallography easier than ever. However, despite these improvements, local errors that can affect biological interpretation are widespread at low resolution and even high-resolution structures nearly all contain at least a few local errors such as Ramachandran outliers, flipped branched protein side chains and incorrect sugar puckers. It is critical both for the crystallographer and for the end user that there are easy and reliable methods to diagnose and correct these sorts of errors in structures. MolProbity is the authors’ contribution to helping solve this problem and this article reviews its general capabilities, reports on recent enhancements and usage, and presents evidence that the resulting improvements are now beneficially affecting the global database.

  11. Azahar: a PyMOL plugin for construction, visualization and analysis of glycan molecules

    NASA Astrophysics Data System (ADS)

    Arroyuelo, Agustina; Vila, Jorge A.; Martin, Osvaldo A.

    2016-08-01

    Glycans are key molecules in many physiological and pathological processes. As with other molecules, like proteins, visualization of the 3D structures of glycans adds valuable information for understanding their biological function. Hence, here we introduce Azahar, a computing environment for the creation, visualization and analysis of glycan molecules. Azahar is implemented in Python and works as a plugin for the well known PyMOL package (Schrodinger in The PyMOL molecular graphics system, version 1.3r1, 2010). Besides the already available visualization and analysis options provided by PyMOL, Azahar includes 3 cartoon-like representations and tools for 3D structure caracterization such as a comformational search using a Monte Carlo with minimization routine and also tools to analyse single glycans or trajectories/ensembles including the calculation of radius of gyration, Ramachandran plots and hydrogen bonds. Azahar is freely available to download from http://www.pymolwiki.org/index.php/Azahar and the source code is available at https://github.com/agustinaarroyuelo/Azahar.

  12. SigMol: repertoire of quorum sensing signaling molecules in prokaryotes.

    PubMed

    Rajput, Akanksha; Kaur, Karambir; Kumar, Manoj

    2016-01-04

    Quorum sensing is a widespread phenomenon in prokaryotes that helps them to communicate among themselves and with eukaryotes. It is driven through quorum sensing signaling molecules (QSSMs) in a density dependent manner that assists in numerous biological functions like biofilm formation, virulence factors secretion, swarming motility, bioluminescence, etc. Despite immense implications, dedicated resources of QSSMs are lacking. Therefore, we have developed SigMol (http://bioinfo.imtech.res.in/manojk/sigmol), a specialized repository of these molecules in prokaryotes. SigMol harbors information on QSSMs pertaining to different quorum sensing signaling systems namely acylated homoserine lactones (AHLs), diketopiperazines (DKPs), 4-hydroxy-2-alkylquinolines (HAQs), diffusible signal factors (DSFs), autoinducer-2 (AI-2) and others. Database contains 1382: entries of 182: unique signaling molecules from 215: organisms. It encompasses biological as well as chemical aspects of signaling molecules. Biological information includes genes, preliminary bioassays, identification assays and applications, while chemical detail comprises of IUPAC name, SMILES and structure. We have provided user-friendly browsing and searching facilities for easy data retrieval and comparison. We have gleaned information of diverse QSSMs reported in literature at a single platform 'SigMol'. This comprehensive resource will assist the scientific community in understanding intraspecies, interspecies or interkingdom networking and further help to unfold different facets of quorum sensing and related therapeutics. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

  13. ExoMol: Molecular Line List for Exoplanets and Other Atmospheres

    NASA Astrophysics Data System (ADS)

    Tennyson, Jonathan; Yurchenko, Sergei N.; Polyansky, Oleg

    2016-06-01

    The discovery of extrasolar planets is one of the major scientific advances of the last two decades. Thousands of planets have now been detected and astronomers are beginning to characterize their composition and physical characteristics. To do this requires a huge quantity of spectroscopic data most of which are not available from laboratory studies. The ExoMol project [1] is generating a comprehensive solution to this problem by providing spectroscopic data on all the molecular transitions of importance in the atmospheres of exoplanets. These data are widely applicable to other problems such studies on cool stars, brown dwarfs and circumstellar environments as well as industrial and technological problems on earth. ExoMol employs a mixture of first principles and empirically tuned quantum mechanical methods to compute comprehensive and very large rotation-vibration and rovibronic line lists. Results span a variety of closed (NaH, SiO, PN, NaCl, KCl, CS) and open (BeH, MgH, CaH, AlO, VO) shell diatomics to triatomics (HCN/HNC, SO_2, H_2S, H_3^+), tetratomics (H_2CO, PH_3, SO_3, H_2O_2), plus methane [2] and nitric acid [3]. This has led directly to the detection of new species in the atmospheres of exoplanets [4]. A new comprehensive data release has just been completed [5]. Progress on and future prospects of the project will be summarised. J. Tennyson, S. N. Yurchenko, Mon. Not. R. astr. Soc., 425, 21, 2012. S. N. Yurchenko, J. Tennyson, J. Bailey, M. D. J. Hollis, G Tinetti, Proc. Nat. Acad. Sci., 111, 9379, 2014. A. I. Pavlyuchko, S. N. Yurchenko, J. Tennyson, Mon. Not. R. astr. Soc., 452, 1702, 2015. A. Tsiaras et al, Astrophys. J., in press. J. Tennyson et al, J. Mol. Spectrosc., in press.

  14. MolProbity: all-atom structure validation for macromolecular crystallography.

    PubMed

    Chen, Vincent B; Arendall, W Bryan; Headd, Jeffrey J; Keedy, Daniel A; Immormino, Robert M; Kapral, Gary J; Murray, Laura W; Richardson, Jane S; Richardson, David C

    2010-01-01

    MolProbity is a structure-validation web service that provides broad-spectrum solidly based evaluation of model quality at both the global and local levels for both proteins and nucleic acids. It relies heavily on the power and sensitivity provided by optimized hydrogen placement and all-atom contact analysis, complemented by updated versions of covalent-geometry and torsion-angle criteria. Some of the local corrections can be performed automatically in MolProbity and all of the diagnostics are presented in chart and graphical forms that help guide manual rebuilding. X-ray crystallography provides a wealth of biologically important molecular data in the form of atomic three-dimensional structures of proteins, nucleic acids and increasingly large complexes in multiple forms and states. Advances in automation, in everything from crystallization to data collection to phasing to model building to refinement, have made solving a structure using crystallography easier than ever. However, despite these improvements, local errors that can affect biological interpretation are widespread at low resolution and even high-resolution structures nearly all contain at least a few local errors such as Ramachandran outliers, flipped branched protein side chains and incorrect sugar puckers. It is critical both for the crystallographer and for the end user that there are easy and reliable methods to diagnose and correct these sorts of errors in structures. MolProbity is the authors' contribution to helping solve this problem and this article reviews its general capabilities, reports on recent enhancements and usage, and presents evidence that the resulting improvements are now beneficially affecting the global database.

  15. Beneficial effects of Lagenaria siceraria (Mol.) Standley fruit epicarp in animal models.

    PubMed

    Deshpande, J R; Choudhari, A A; Mishra, M R; Meghre, V S; Wadodkar, S G; Dorle, A K

    2008-04-01

    Lagenaria siceraria (Mol.) Standley fruit (bottle gourd), a commonly used vegetable in India is described as cardiotonic and as a general tonic in Ayurveda. Keeping in view the presence of free radical scavenging activity in L. siceraria and involvement of free radicals in the development of various disorders, present studies were designed to evaluate the ethanolic extract of L. siceraria fruit against the disorders where free radicals play a major role in pathogenesis. The extract was found effective as hepatoprotective, antioxidant, antihyperglycemic, immunomodulatory, antihyperlipidemic and cardiotonic agent. The results showed that the radical scavenging capacity of L. siceraria fruit may be responsible for various biological activities studied.

  16. Ligand docking and binding site analysis with PyMOL and Autodock/Vina.

    PubMed

    Seeliger, Daniel; de Groot, Bert L

    2010-05-01

    Docking of small molecule compounds into the binding site of a receptor and estimating the binding affinity of the complex is an important part of the structure-based drug design process. For a thorough understanding of the structural principles that determine the strength of a protein/ligand complex both, an accurate and fast docking protocol and the ability to visualize binding geometries and interactions are mandatory. Here we present an interface between the popular molecular graphics system PyMOL and the molecular docking suites Autodock and Vina and demonstrate how the combination of docking and visualization can aid structure-based drug design efforts.

  17. Ligand docking and binding site analysis with PyMOL and Autodock/Vina

    NASA Astrophysics Data System (ADS)

    Seeliger, Daniel; de Groot, Bert L.

    2010-05-01

    Docking of small molecule compounds into the binding site of a receptor and estimating the binding affinity of the complex is an important part of the structure-based drug design process. For a thorough understanding of the structural principles that determine the strength of a protein/ligand complex both, an accurate and fast docking protocol and the ability to visualize binding geometries and interactions are mandatory. Here we present an interface between the popular molecular graphics system PyMOL and the molecular docking suites Autodock and Vina and demonstrate how the combination of docking and visualization can aid structure-based drug design efforts.

  18. Moléculas orgánicas obtenidas en simulaciones experimentales del medio interestelar.

    NASA Astrophysics Data System (ADS)

    Muñoz-Caro, Guillermo Manuel

    Las nubes moleculares son regiones de formación de estrellas, con temperaturas cinéticas entre 10-50 K y densidades de 103-106 átomos cm-3. Su materia está formada por gas y polvo interestelar. Estas partículas de polvo están cubiertas por una fina capa de hielo, de unos 0.01 μm, que contiene H2O y a menudo CO, CO2, CH3OH y NH3. El hielo es presumiblemente irradiado por fotones ultravioleta y rayos cósmicos en las zonas poco profundas de las nubes moleculares y las regiones circunestelares. En un sistema de vacío, P ˜ 10-7 mbar, simulamos la deposición de hielo a partir de 10 K y la irradiación ultravioleta por medio de una lámpara de descarga de hidrógeno activada con microondas. La evolución del hielo se observa por medio de un espectrómetro infrarrojo. De este modo es posible determinar la composición del hielo observado en el medio interestelar y predecir la presencia de moléculas aún no detectadas en el espacio, que han sido producto del procesamiento del hielo en nuestros experimentos. También es posible calentar el sistema hasta temperatura ambiente para sublimar el hielo depositado. Cuando el hielo ha sido previamente irradiado, se observa un residuo compuesto por moléculas orgánicas complejas, algunas prebióticas, como varios ácidos carboxílicos, aminas, amidas, ésteres y en menor proporción moléculas heterocíclicas y aminoácidos. Algunas de estas moléculas podrían detectarse en estado gaseoso por medio de observaciones milimétricas y de radio. También podrían estar presentes en el polvo cometario, cuyo análisis químico está planeado por las misiones Stardust y Rosetta. Mientras tanto, nuestro grupo está llevando a cabo el análisis de partículas de polvo interplanetario (IDPs), algunas de las cuales pueden ser de origen cometario. Al igual que ocurre con los productos obtenidos por irradiación del hielo en nuestros experimentos, algunas IDPs son ricas en material orgánico que contiene oxígeno.

  19. Dick Mol. 'Sir Mammoth' leads charge to uncover Ice Age fossils.

    PubMed

    Stone, R

    2000-12-15

    Dick Mol may be an amateur, but he's had more success than most professionals in his chosen field of paleontology. As scientific coordinator of a major expedition that's gathering the remains of woolly mammoths and other Pleistocene fauna from Siberia's Taimyr Peninsula, this 45-year-old customs officer at Amsterdam airport has been featured in a documentary on the Discovery Channel and in a sequel to appear next March. The work has brought him international recognition for his studies on quaternary paleontology, the study of the Pleistocene and today's Holocene Epochs.

  20. Classification moléculaire du cancer du sein au Maroc

    PubMed Central

    Fouad, Abbass; Yousra, Akasbi; Kaoutar, Znati; Omar, El Mesbahi; Afaf, Amarti; Sanae, Bennis

    2012-01-01

    Introduction La classification moléculaire des cancers du sein basée sur l'expression génique puis sur le profil protéique a permis de distinguer cinq groupes moléculaires: luminal A, luminal B, Her2/neu, basal-like et non-classées. L'objectif de cette étude réalisée au CHU Hassan II de Fès est de classer 335 cancers du sein infiltrant en groupes moléculaires, puis de les corréler avec les caractéristiques clinicopathologiques. Méthodes Etude rétrospective étalée sur 45 mois, comportant 335 patientes colligées au CHU pour le diagnostic et le suivi. Les tumeurs sont analysées histologiquement et classées après une étude immunohistochimique en groupes: luminal A, luminal B, Her2+, basal-like et non-classées. Résultats 54.3% des tumeurs sont du groupe luminal A, 16% luminal B, 11.3% Her2+, 11.3% basal-like et 7% non-classées. Le groupe luminal A renferme le plus faible taux de grade III, d'emboles vasculaires ainsi que de métastases; alors que le groupe des non-classées et basal-like représentent un taux élevé de grade III, une faible proportion d'emboles vasculaires et d'envahissement ganglionnaire. Ces facteurs sont significativement élevés dans les groupes luminal B et Her2+ avec un taux de survie globale de 78% et 76% respectivement. Dans le groupe luminal A, la survie globale des patientes est élevée (87%) alors qu'elle n'est que de 49% dans le groupe des triples négatifs (basal-like et non-classés). Conclusion Le groupe luminal B est différent du luminal A et il est de pronostic péjoratif vis à vis du groupe Her2+. Les caractéristiques clinicopathologiques concordent avec le profil moléculaire donc devraient être pris en considération comme facteurs pronostiques. PMID:23396646

  1. Microbes at their best: first Mol Micro Meeting Würzburg.

    PubMed

    Böhm, Alex; Papenfort, Kai; Lopez, Daniel; Vogel, Jörg

    2011-11-01

    Founded on ground-breaking discoveries such as the operon model by Jacob and Monod more than 50 years ago, molecular microbiology is now one of the most vibrant disciplines of the life sciences. The first Mol Micro Meeting Würzburg ('M3W') hosted more than 160 scientists from 14 countries to exchange their latest ideas in this field of research. Divided into the four main sessions Gene Regulation, Pathogenesis, Microbial Cell Biology and Signalling, the conference provided insight into current advances and future goals and challenges.

  2. MolProbity: all-atom contacts and structure validation for proteins and nucleic acids

    PubMed Central

    Davis, Ian W.; Leaver-Fay, Andrew; Chen, Vincent B.; Block, Jeremy N.; Kapral, Gary J.; Wang, Xueyi; Murray, Laura W.; Arendall, W. Bryan; Snoeyink, Jack; Richardson, Jane S.; Richardson, David C.

    2007-01-01

    MolProbity is a general-purpose web server offering quality validation for 3D structures of proteins, nucleic acids and complexes. It provides detailed all-atom contact analysis of any steric problems within the molecules as well as updated dihedral-angle diagnostics, and it can calculate and display the H-bond and van der Waals contacts in the interfaces between components. An integral step in the process is the addition and full optimization of all hydrogen atoms, both polar and nonpolar. New analysis functions have been added for RNA, for interfaces, and for NMR ensembles. Additionally, both the web site and major component programs have been rewritten to improve speed, convenience, clarity and integration with other resources. MolProbity results are reported in multiple forms: as overall numeric scores, as lists or charts of local problems, as downloadable PDB and graphics files, and most notably as informative, manipulable 3D kinemage graphics shown online in the KiNG viewer. This service is available free to all users at http://molprobity.biochem.duke.edu. PMID:17452350

  3. MolProbity: all-atom contacts and structure validation for proteins and nucleic acids.

    PubMed

    Davis, Ian W; Leaver-Fay, Andrew; Chen, Vincent B; Block, Jeremy N; Kapral, Gary J; Wang, Xueyi; Murray, Laura W; Arendall, W Bryan; Snoeyink, Jack; Richardson, Jane S; Richardson, David C

    2007-07-01

    MolProbity is a general-purpose web server offering quality validation for 3D structures of proteins, nucleic acids and complexes. It provides detailed all-atom contact analysis of any steric problems within the molecules as well as updated dihedral-angle diagnostics, and it can calculate and display the H-bond and van der Waals contacts in the interfaces between components. An integral step in the process is the addition and full optimization of all hydrogen atoms, both polar and nonpolar. New analysis functions have been added for RNA, for interfaces, and for NMR ensembles. Additionally, both the web site and major component programs have been rewritten to improve speed, convenience, clarity and integration with other resources. MolProbity results are reported in multiple forms: as overall numeric scores, as lists or charts of local problems, as downloadable PDB and graphics files, and most notably as informative, manipulable 3D kinemage graphics shown online in the KiNG viewer. This service is available free to all users at http://molprobity.biochem.duke.edu.

  4. NEAR-INFRARED AND MILLIMETER-WAVELENGTH OBSERVATIONS OF Mol 160: A MASSIVE YOUNG PROTOSTELLAR CORE

    SciTech Connect

    Wolf-Chase, Grace; Smutko, Michael; Sherman, Reid; Harper, Doyal A.; Medford, Michael

    2012-02-01

    We have discovered two compact sources of shocked H{sub 2} 2.12 {mu}m emission coincident with Mol 160 (IRAS 23385+6053), a massive star-forming core thought to be a precursor to an ultracompact H II region. The 2.12 {mu}m sources lie within 2'' (0.05 pc) of a millimeter-wavelength continuum peak where the column density is {>=}10{sup 24} cm{sup -2}. We estimate that the ratio of molecular hydrogen luminosity to bolometric luminosity is >0.2%, indicating a high ratio of mechanical to radiant luminosity. CS J = 2{yields}1 and HCO{sup +} J = 1{yields}0 observations with the Combined Array for Research in Millimeter-wave Astronomy (CARMA) indicate that the protostellar molecular core has a peculiar velocity of {approx}2 km s{sup -1} with respect to its parent molecular cloud. We also observed 95 GHz CH{sub 3}OH J = 8{yields}7 Class I maser emission from several locations within the core. Comparison with previous observations of 44 GHz CH{sub 3}OH maser emission shows that the maser sources have a high mean ratio of 95 GHz to 44 GHz intensity. Our observations strengthen the case that Mol 160 (IRAS 23385+6053) is a rapidly accreting massive protostellar system in a very early phase of its evolution.

  5. MolProbity’s Ultimate Rotamer-Library Distributions for Model Validation

    PubMed Central

    Hintze, Bradley J.; Lewis, Steven M.; Richardson, Jane S.; Richardson, David C.

    2016-01-01

    Here we describe the updated MolProbity rotamer-library distributions derived from an order-of-magnitude larger and more stringently quality-filtered dataset of about 8000 (vs. 500) protein chains, and we explain the resulting changes and improvements to model validation as seen by users. To include only sidechains with satisfactory justification for their given conformation, we added residue-specific filters for electron-density value and model-to-density fit. The combined new protocol retains a million residues of data, while cleaning up false-positive noise in the multi-χ datapoint distributions. It enables unambiguous characterization of conformational clusters nearly 1000-fold less frequent than the most common ones. We describe examples of local interactions that favor these rare conformations, including the role of authentic covalent bond-angle deviations in enabling presumably strained sidechain conformations. Further, along with favored and outlier, an allowed category (0.3% to 2.0% occurrence in reference data) has been added, analogous to Ramachandran validation categories. The new rotamer distributions are used for current rotamer validation in Mol-Probity and PHENIX, and for rotamer choice in PHENIX model-building and refinement. The multi-dimensional χ distributions and Top8000 reference dataset are freely available on GitHub. These rotamers are termed “ultimate” because data sampling and quality are now fully adequate for this task, and also because we believe the future of conformational validation should integrate sidechain with backbone criteria. PMID:27018641

  6. PyMOL mControl: Manipulating molecular visualization with mobile devices.

    PubMed

    Lam, Wendy W T; Siu, Shirley W I

    2017-01-02

    Viewing and manipulating three-dimensional (3D) structures in molecular graphics software are essential tasks for researchers and students to understand the functions of molecules. Currently, the way to manipulate a 3D molecular object is mainly based on mouse-and-keyboard control that is usually difficult and tedious to learn. While gesture-based and touch-based interactions are increasingly popular in interactive software systems, their suitability in handling molecular graphics has not yet been sufficiently explored. Here, we designed the gesture-based and touch-based interaction methods to manipulate virtual objects in PyMOL utilizing the motion and touch sensors in a mobile device. Three fundamental viewing controls-zooming, translation and rotation-and frequently used functions were implemented. Results from a pilot user study reveal that task performances on viewing controls using a mobile device are slightly reduced as compared to mouse-and-keyboard method. However, it is considered to be more suitable for oral presentations and equally suitable for education scenarios such as school classes. Overall, PyMOL mControl provides an alternative way to manipulate objects in molecular graphic software with new user experiences. The software is freely available at http://cbbio.cis.umac.mo/mcontrol.html. © 2016 by The International Union of Biochemistry and Molecular Biology, 45(1):76-83, 2017. © 2016 The International Union of Biochemistry and Molecular Biology.

  7. ExoMol molecular line lists - XX. A comprehensive line list for H3+

    NASA Astrophysics Data System (ADS)

    Mizus, Irina I.; Alijah, Alexander; Zobov, Nikolai F.; Lodi, Lorenzo; Kyuberis, Aleksandra A.; Yurchenko, Sergei N.; Tennyson, Jonathan; Polyansky, Oleg L.

    2017-06-01

    H_3^+ is a ubiquitous and important astronomical species whose spectrum has been observed in the interstellar medium, planets and tentatively in the remnants of supernova SN1897a. Its role as a cooler is important for gas giant planets and exoplanets, and possibly the early Universe. All this makes the spectral properties, cooling function and partition function of H_3^+ key parameters for astronomical models and analysis. A new high-accuracy, very extensive line list for H_3^+ called MiZATeP was computed as part of the ExoMol project alongside a temperature-dependent cooling function and partition function as well as lifetimes for excited states. These data are made available in electronic form as supplementary data to this article and at www.exomol.com.

  8. GTKDynamo: a PyMOL plug-in for QC/MM hybrid potential simulations

    PubMed Central

    Bachega, José Fernando R.; Timmers, Luís Fernando S.M.; Assirati, Lucas; Bachega, Leonardo R.; Field, Martin J.; Wymore, Troy

    2014-01-01

    Hybrid quantum chemical (QC)/molecular mechanical (MM) potentials are very powerful tools for molecular simulation. They are especially useful for studying processes in condensed phase systems, such as chemical reactions, that involve a relatively localized change in electronic structure and where the surrounding environment contributes to these changes but can be represented with more computationally efficient functional forms. Despite their utility, however, these potentials are not always straightforward to apply since the extent of significant electronic structure changes occurring in the condensed phase process may not be intuitively obvious. To facilitate their use we have developed an open-source graphical plug-in, GTKDynamo, that links the PyMOL visualization program and the pDynamo QC/MM simulation library. This article describes the implementation of GTKDynamo and its capabilities and illustrates its application to QC/MM simulations. PMID:24137667

  9. W4 theory for computational thermochemistry : in pursuit of confident sub-kJ/mol predictions.

    SciTech Connect

    Karton, A.; Rabinovich, E.; Martin, J. M. L.; Ruscic, B.; Chemistry; Weizmann Institute of Science

    2006-01-01

    In an attempt to improve on our earlier W3 theory [A. D. Boese et al., J. Chem. Phys. 120, 4129 (2004)] we consider such refinements as more accurate estimates for the contribution of connected quadruple excitations ({cflx T}{sub 4}), inclusion of connected quintuple excitations ({cflx T}{sub 5}), diagonal Born-Oppenheimer corrections (DBOC), and improved basis set extrapolation procedures. Revised experimental data for validation purposes were obtained from the latest version of the Active Thermochemical Tables thermochemical network. The recent CCSDT(Q) method offers a cost-effective way of estimating {cflx T}{sub 4} but is insufficient by itself if the molecule exhibits some nondynamical correlation. The latter considerably slows down basis set convergence for {cflx T}{sub 4}, and anomalous basis set convergence in highly polar systems makes two-point extrapolation procedures unusable. However, we found that the CCSDTQ-CCSDT(Q) difference converges quite rapidly with the basis set, and that the formula 1.10[CCSDT(Q)/cc-pVTZ+CCSDTQ/cc-pVDZ-CCSDT(Q)/cc-pVDZ] offers a very reliable as well as fairly cost-effective estimate of the basis set limit {cflx T}{sub 4} contribution. The {cflx T}{sub 5} contribution converges very rapidly with the basis set, and even a simple double-zeta basis set appears to be adequate. The largest {cflx T}{sub 5} contribution found in the present work is on the order of 0.5 kcal/mol (for ozone). DBOCs are significant at the 0.1 kcal/mol level in hydride systems. Post-CCSD(T) contributions to the core-valence correlation energy are only significant at that level in systems with severe nondynamical correlation effects. Based on the accumulated experience, a new computational thermochemistry protocol for first- and second-row main-group systems, to be known as W4 theory, is proposed. Its computational cost is not insurmountably higher than that of the earlier W3 theory, while performance is markedly superior. Our W4 atomization energies for

  10. Molécule unique, nanotube de carbone et exaltation Raman

    NASA Astrophysics Data System (ADS)

    Débarre, A.; Jaffiol, R.; Julien, C.; Nutarelli, D.; Tchénio, P.

    2004-11-01

    La spectroscopie Raman fournit une analyse détaillée de la structure chimique d'un objet, à température ambiante. La section efficace de diffusion Raman d'un objet petit est souvent faible et son signal ne pourra être détecté sans utiliser un processus d'exaltation efficace de la diffusion. Cet article décrit quelques avancées dans le domaine de l'exaltation de surface de la diffusion Raman. Il est illustré par des résultats expérimentaux que nous avons obtenus sur des molécules uniques. Parfois, le signal de certains objets petits peut être détecté sans effet d'exaltation supplémentaire, comme le montre l'exemple de nanotubes remplis, dits peapods.

  11. Moléculas orgánicas no-rígidas

    NASA Astrophysics Data System (ADS)

    Senent Díez, M. L.

    Se destaca la importancia del estudio espectroscópico ab initio de una serie de moléculas no-rígidas detectadas en el medio interestelar (acetona, dimetil-eter, etanol, metanol, metilamina, ldots), así como los últimos avances del desarrollo de la metodología para el tratamiento teórico de estas especies. Se describe, a modo de ejemplo, el análisis del espectro roto-torsional de la molécula de glicoaldehido que ha sido recientemente detectada en el centro Galáctico Sagitario B2 (N) [1]. Esta especie presenta dos movimientos de gran amplitud que interaccionan, descansan en el Infrarrojo Lejano y le confiere propiedades no-rígidas. La molécula puede existir en posiciones cis y trans y presenta cinco confórmeros estables, tres de simetría Cs (I, II y IV) y un doble mínimo trans de simetría C1 (III) . La conformación favorita, I, presenta simetría Cs y se estabiliza por la formación de un puente de hidrógeno entre los grupos OH y C=O. Los mínimos secundarios II, III, y IV se han determinado a 1278.2 cm-1 (trans, Cs), 1298.8 cm-1 (trans, C1) y 1865.2 cm-1 (cis, Cs) con cálculos MP4/cc-pVQZ que incluyen sustituciones triples. Para determinar que vibraciones interaccionan con las torsiones, se ha realizado un análisis armónico en los mínimos. Las frecuencias fundamentales armónicas correspondientes al mínimo I se han calculado en 213.4 cm-1 (torsión C-C) y 425.7 cm-1 (torsión OH). Es de esperar que tan sólo dos vibraciones, la flexión del grupo C-C-O y el aleteo del hidrógeno del grupo aldehídico puedan desplazar el espectro torsional de la molécula aislada. Para determinar el espectro torsional, se ha determinado la superficie de potencial en dos dimensiones mediante el cálculo ab initio de las geometrías y energías de 74 conformaciones seleccionadas. Estas últimas se han ajustado a un doble serie de Fourier. A partir de la PES y de los parámetros cinéticos del Hamiltoniano vibracional se han obtenido frecuencias e intensidades

  12. Automated Aufbau of antibody structures from given sequences using Macromoltek's SmrtMolAntibody.

    PubMed

    Berrondo, Monica; Kaufmann, Susana; Berrondo, Manuel

    2014-08-01

    This study was a part of the second antibody modeling assessment. The assessment is a blind study of the performance of multiple software programs used for antibody homology modeling. In the study, research groups were given sequences for 11 antibodies and asked to predict their corresponding structures. The results were measured using root-mean-square deviation (rmsd) between the submitted models and X-ray crystal structures. In 10 of 11 cases, the results using SmrtMolAntibody show good agreement between the submitted models and X-ray crystal structures. In the first stage, the average rmsd was 1.4 Å. Average rmsd values for the framework was 1.2 Å and for the H3 loop was 3.0 Å. In stage two, there was a slight improvement with an rmsd for the H3 loop of 2.9 Å.

  13. The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study.

    PubMed

    Parkes, Michael A; Tompsett, David A; d'Avezac, Mayeul; Offer, Gregory J; Brandon, Nigel P; Harrison, Nicholas M

    2016-11-16

    Yttria stabilized zirconia (YSZ) is an important oxide ion conductor used in solid oxide fuel cells, oxygen sensing devices, and for oxygen separation. Doping pure zirconia (ZrO2) with yttria (Y2O3) stabilizes the cubic structure against phonon induced distortions and this facilitates high oxide ion conductivity. The local atomic structure of the dopant is, however, not fully understood. X-ray and neutron diffraction experiments have established that, for dopant concentrations below 40 mol% Y2O3, no long range order is established. A variety of local structures have been suggested on the basis of theoretical and computational models of dopant energetics. These studies have been restricted by the difficulty of establishing force field models with predictive accuracy or exploring the large space of dopant configurations with first principles theory. In the current study a comprehensive search for all symmetry independent configurations (2857 candidates) is performed for 6.7 mol% YSZ modelled in a 2 × 2 × 2 periodic supercell using gradient corrected density functional theory. The lowest energy dopant structures are found to have oxygen vacancy pairs preferentially aligned along the 〈210〉 crystallographic direction in contrast to previous results which have suggested that orientation along the 〈111〉 orientation is favourable. Analysis of the defect structures suggests that the Y(3+)-Ovac interatomic separation is an important parameter for determining the relative configurational energies. Current force field models are found to be poor predictors of the lowest energy structures. It is suggested that the energies from a simple point charge model evaluated at unrelaxed geometries is actually a better descriptor of the energy ordering of dopant structures. Using these observations a pragmatic procedure for identifying low energy structures in more complicated material models is suggested. Calculation of the oxygen vacancy migration activation energies within

  14. MolClass: a web portal to interrogate diverse small molecule screen datasets with different computational models.

    PubMed

    Wildenhain, Jan; Fitzgerald, Nicholas; Tyers, Mike

    2012-08-15

    The MolClass toolkit and data portal generate computational models from user-defined small molecule datasets based on structural features identified in hit and non-hit molecules in different screens. Each new model is applied to all datasets in the database to classify compound specificity. MolClass thus defines a likelihood value for each compound entry and creates an activity fingerprint across diverse sets of screens. MolClass uses a variety of machine-learning methods to find molecular patterns and can therefore also assign a priori predictions of bioactivities for previously untested molecules. The power of the MolClass resource will grow as a function of the number of screens deposited in the database. The MolClass webportal, software package and source code are freely available for non-commercial use at http://tyerslab.bio.ed.ac.uk/molclass. A MolClass tutorial and a guide on how to build models from datasets can also be found on the web site. MolClass uses the chemistry development kit (CDK), WEKA and MySQL for its core functionality. A REST service is available at http://tyerslab.bio.ed.ac.uk/molclass/api based on the OpenTox API 1.2.

  15. Final report of key comparison APMP.QM-K53—comparison of gravimetric preparative capability with 100 μmol/mol of oxygen in nitrogen (bilateral comparison between NIM and KRISS)

    NASA Astrophysics Data System (ADS)

    Lee, Jeongsoon; Lee, JinBok; Moon, Dongmin; Han, Qiao; Zhou, Zeyi

    2015-01-01

    This bilateral comparison, which is traceable to CCQM-K53, was carried out to support NIM's capability for the preparation of stable gas species in nitrogen. The target amount of substance was 100 μmol/mol of oxygen in nitrogen, which was prepared gravimetrically by the participant. The comparison showed that the NIM and KRISS gravimetric values were consistent with each other to within the expanded uncertainty of 0.200 μmol/mol. Therefore the comparison is well linked to the CCQM-K53 and offers a gravimetric preparation capability of oxygen in nitrogen at a level of 100 μmol/mol to the participant. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  16. The large scale in-situ PRACLAY heater and seal tests in URL HADES, Mol, Belgium

    SciTech Connect

    Xiangling Li; Guangjing Chen; Verstricht, Jan; Van Marcke, Philippe; Troullinos, Ioannis

    2013-07-01

    In Belgium, the URL HADES was constructed in the Boom Clay formation at the Mol site to investigate the feasibility of geological disposal in a clay formation. Since 1995, the URL R and D programme has focused on large scale demonstration tests like the PRACLAY Heater and Seal tests. The main objective of the Heater Test is to demonstrate that the thermal load generated by the heat-emitting waste will not jeopardise the safety functions of the host rock. The primary objective of the Seal Test is to provide suitable hydraulic boundary conditions for the Heater Test. The Seal Test also provides an opportunity to investigate the in-situ behaviour of a bentonite-based EBS. The PRACLAY gallery was constructed in 2007 and the hydraulic seal was installed in 2010. The bentonite is hydrated both naturally and artificially. The swelling, total pressure and pore pressure of the bentonite are continuously measured and analysed by numerical simulations to get a better understanding of this hydration processes. The timing of switching on the heater depends on the progress of the bentonite hydration, as a sufficient seal swelling is needed to fulfill its role. A set of conditions to be met for the heater switch-on and its schedule will be given. (authors)

  17. Using the PyMOL application to reinforce visual understanding of protein structure.

    PubMed

    Rigsby, Rachel E; Parker, Alison B

    2016-09-10

    Visualization of chemical concepts can be challenging for many students. This is arguably a critical skill for beginning students of biochemistry to develop, since new information is often presented visually in the form of textbook figures. It is recommended that visual literacy be explicitly taught in the classroom rather than assuming that students will develop this skill on their own.  The activity described here is designed to assist students in their development of understanding of basic representations of protein three-dimensional structure as well as various types of ligands (small molecules, ions) through the use of the iPad application PyMOL.  It has been used as a laboratory exercise but can also be used in a typical 50-minute class period with a portion of the activity assigned as homework. © 2016 by The International Union of Biochemistry and Molecular Biology, 44(5):433-437, 2016.

  18. [Use of mesquite cotyledon (Prosopis chilensis (Mol) Shuntz) in the manufacturing of cereal bars].

    PubMed

    Estévez, A M; Escobar, B; Ugarte, V

    2000-06-01

    Cereal bars with peanut and walnut has shown to be snack foods of good organoleptic characteristics and high caloric value, due to their content of protein, lipids and carbohydrates. Cotyledons of mezquite seeds have a high protein content which biological quality improves with thermal processing like toasting, microwave or moist heat under pressure. The purposes of this research were to study the use of mezquite cotyledon (Prosopis chilensis (Mol) Stuntz) in cereal bars with two different levels of peanut or walnut; and to determine the effect of two thermal treatment applied on the cotyledon upon the bar characteristics. Twelve different kind of bars were developed through the combination of two levels of peanut or walnut (15% and 18%); the use of mezquite cotyledon (0% and 6%); and the application of two thermal processing to the cotyledon (microwave and toasting). Cereal bars were analysed for chemical, physical and sensory characteristics: moisture, water activity, proximate chemical composition, sensory quality and acceptability. Moisture content of bars with peanut ranged between 10.4% and 10.9%; and for those with walnut, between 10.5% and 12.3%. Protein content was higher in the bars with mezquite cotiledon, being higher those with peanut. Thermal processing did not have any effect on the chemical composition. Bars with mezquite cotyledon treated by microwave showed a higher acceptability.

  19. molSimplify: A toolkit for automating discovery in inorganic chemistry.

    PubMed

    Ioannidis, Efthymios I; Gani, Terry Z H; Kulik, Heather J

    2016-08-15

    We present an automated, open source toolkit for the first-principles screening and discovery of new inorganic molecules and intermolecular complexes. Challenges remain in the automatic generation of candidate inorganic molecule structures due to the high variability in coordination and bonding, which we overcome through a divide-and-conquer tactic that flexibly combines force-field preoptimization of organic fragments with alignment to first-principles-trained metal-ligand distances. Exploration of chemical space is enabled through random generation of ligands and intermolecular complexes from large chemical databases. We validate the generated structures with the root mean squared (RMS) gradients evaluated from density functional theory (DFT), which are around 0.02 Ha/au across a large 150 molecule test set. Comparison of molSimplify results to full optimization with the universal force field reveals that RMS DFT gradients are improved by 40%. Seamless generation of input files, preparation and execution of electronic structure calculations, and post-processing for each generated structure aids interpretation of underlying chemical and energetic trends. © 2016 Wiley Periodicals, Inc.

  20. KVFinder: steered identification of protein cavities as a PyMOL plugin

    PubMed Central

    2014-01-01

    Background The characterization of protein binding sites is a major challenge in computational biology. Proteins interact with a wide variety of molecules and understanding of such complex interactions is essential to gain deeper knowledge of protein function. Shape complementarity is known to be important in determining protein-ligand interactions. Furthermore, these protein structural features have been shown to be useful in assisting medicinal chemists during lead discovery and optimization. Results We developed KVFinder, a highly versatile and easy-to-use tool for cavity prospection and spatial characterization. KVFinder is a geometry-based method that has an innovative customization of the search space. This feature provides the possibility of cavity segmentation, which alongside with the large set of customizable parameters, allows detailed cavity analyses. Although the main focus of KVFinder is the steered prospection of cavities, we tested it against a benchmark dataset of 198 known drug targets in order to validate our software and compare it with some of the largely accepted methods. Using the one click mode, we performed better than most of the other methods, staying behind only of hybrid prospection methods. When using just one of KVFinder’s customizable features, we were able to outperform all other compared methods. KVFinder is also user friendly, as it is available as a PyMOL plugin, or command-line version. Conclusion KVFinder presents novel usability features, granting full customizable and highly detailed cavity prospection on proteins, alongside with a friendly graphical interface. KVFinder is freely available on http://lnbio.cnpem.br/bioinformatics/main/software/. PMID:24938294

  1. ExoMol molecular line lists - XIII. The spectrum of CaO

    NASA Astrophysics Data System (ADS)

    Yurchenko, Sergei N.; Blissett, Audra; Asari, Usama; Vasilios, Marcus; Hill, Christian; Tennyson, Jonathan

    2016-03-01

    An accurate line list for calcium oxide is presented covering transitions between all bound ro-vibronic levels from the five lowest electronic states X 1Σ+, A' 1Π, A 1Σ+, a 3Π, and b 3Σ+. The ro-vibronic energies and corresponding wavefunctions were obtained by solving the fully coupled Schrödinger equation. Ab initio potential energy, spin-orbit, and electronic angular momentum curves were refined by fitting to the experimental frequencies and experimentally derived energies available in the literature. Using our refined model we could (1) reassign the vibronic states for a large portion of the experimentally derived energies (van Groenendael A., Tudorie M., Focsa C., Pinchemel B., Bernath P. F., 2005, J. Mol. Spectrosc., 234, 255), (2) extended this list of energies to J = 61-118 and (3) suggest a new description of the resonances from the A 1Σ+-X 1Σ+ system. We used high level ab initio electric dipole moments reported previously (Khalil H., Brites V., Le Quere F., Leonard C., 2011, Chem. Phys., 386, 50) to compute the Einstein A coefficients. Our work is the first fully coupled description of this system. Our line list is the most complete catalogue of spectroscopic transitions available for 40Ca16O and is applicable for temperatures up to at least 5000 K. CaO has yet to be observed astronomically but its transitions are characterized by being particularly strong which should facilitate its detection. The CaO line list is made available in an electronic form as supplementary data to this article and at www.exomol.com.

  2. Dietary fibre concentrate from Chilean algarrobo (Prosopis chilensis (Mol.) Stuntz) pods: purification and characterization.

    PubMed

    Estévez, Ana María; Figuerola, Fernando; Bernuy, Enrique; Sáenz, Carmen

    2014-12-01

    Prosopis species are generally fast-growing, drought-resistant, nitrogen-fixing trees or shrubs. Fruits of Prosopis spp are indehiscent pods, where pericarp is formed by the epicarp, light brown in colour, and fibrous nature; the mesocarp known as pulp, which is rich in sugars; and the endocarp. The aim of this work was to obtain a fibre concentrate from the pods of Prosopis chilensis Mol. (Stuntz) and to determine the chemical, physical, and technological properties of the pod flour (PF) and of a fibre concentrate or pod purified flour (PPF). Acetone, ethanol, and water at different conditions of time and temperature were used in the purification process. PF showed 53.7 g/100 g of total sugar content, 4.2 g/100 g of reducing sugar content, 41.8 g/100 g of total dietary fibre, 35.8 g/100 g of insoluble fibre, and 6.0 g/100 g of soluble fibre content. The PPF has a total sugar content of 3.8 g/100 g, reducing sugar content of 2.2 g/100 g, total dietary fibre content of 80.8 g/100 g, insoluble fibre content of 75.1 g/100 g, and soluble fibre content of 5.7 g/100 g. The scanning electron microscopy analysis showed the existence of voids in the structure of PPF flour, which reveals the efficiency of the purification process with a high decrease in the total sugar content. © The Author(s) 2013 Reprints and permissions: sagepub.co.uk/journalsPermissions.nav.

  3. Gene-trap mutagenesis using Mol/MSM-1 embryonic stem cells from MSM/Ms mice.

    PubMed

    Nakahara, Mai; Tateyama, Hiroki; Araki, Masatake; Nakagata, Naomi; Yamamura, Ken-ichi; Araki, Kimi

    2013-06-01

    The MSM/Ms strain is derived from the Japanese wild mouse Mus musculus molossinus and displays characteristics not observed in common laboratory strains. Functional genomic analyses using genetically engineered MSM/Ms mice will reveal novel phenotypes and gene functions/interactions. We previously reported the establishment of a germline-competent embryonic stem (ES) cell line, Mol/MSM-1, from the MSM/Ms strain. To analyze its usefulness for insertional mutagenesis, we performed gene-trapping using these cells. In the present study, we compared the gene-trap events between Mol/MSM-1 and a conventional ES cell line, KTPU8, derived from the F1 progeny of a C57BL/6 × CBA cross. We introduced a promoter-trap vector carrying the promoterless β-galactosidase/neomycin-resistance fusion gene into Mol/MSM-1 and KTPU8 cells, isolated clones, and identified the trapped genes by rapid amplification of cDNA 5'-ends (5'-RACE), inverse PCR, or plasmid rescue. Unexpectedly, the success rate of 5'-RACE in Mol/MSM trap clones was 47 %, lower than the 87 % observed in KTPU8 clones. Genomic analysis of the 5'-RACE-failed clones revealed that most had trapped ribosomal RNA gene regions. The percentage of ribosomal RNA region trap clones was 41 % in Mol/MSM-1 cells, but less than 10 % in KTPU8 cells. However, within the Mol/MSM-1 5'-RACE-successful clones, the trapping frequency of annotated genes, the chromosomal distribution of vector insertions, the frequency of integration into an intron around the start codon-containing exon, and the functional spectrum of trapped genes were comparable to those in KTPU8 cells. By selecting 5'-RACE-successful clones, it is possible to perform gene-trapping efficiently using Mol/MSM-1 ES cells and promoter-trap vectors.

  4. Analyse de la dynamique temporelle d'une molécule unique en matrice sol-gel

    NASA Astrophysics Data System (ADS)

    Débarre, A.; Tchénio, P.; Azoulay, J.; Jaf Iol, R.; Nutarelli, D.

    2002-06-01

    L'un des enjeux des études de molécules uniques est de développer des sondes très locales d'un environnement donné. De telles informations ne sont pas accessibles dans les expériences classiques où de nombreuses molécules sont détectées simultanément. Celles-ci ne permettent de déterminer que la valeur moyenne de la distribution d'un paramètre. Parmi les paramètres temporels, la durée de vie des états excités atteints par la molécule occupe une place particulière. Ce paramètre, qui est lié aux propriétés quantiques de la molécule peut varier considérablement si des transferts d'énergie s'établissent entre la molécule et son environnement immédiat. Un autre exemple est la mesure du nombre total de photons émis par la molécule avant qu'elle n'émette plus ( photoblanchiment ). L'arrêt définitif de l'émission est très directement lié aux interactions lumineuses ou collisionnelles que la molécule subit dans les états excités où elle est portée. Cet article décrit d'une part le dispositif expérimental qui a été développé pour déterminer plusieurs paramètres temporels sur la même molécule, et d'autre part les premiers résultats acquis dans des matériaux sol-gels dopés par des molécules dérivées du pérylène[1].

  5. International comparison CCQM-K82: methane in air at ambient level (1800 to 2200) nmol/mol

    NASA Astrophysics Data System (ADS)

    Flores, Edgar; Viallon, Joële; Choteau, Tiphaine; Moussay, Philippe; Wielgosz, Robert I.; Kang, Namgoo; Kim, Byung Moon; Zalewska, Ewelina; H van der Veen, Adriaan (A. M.; Konopelko, Leonid; Wu, Hai; Han, Qiao; Rhoderick, George; Guenther, Franklin R.; Watanabe, Takuro; Shimosaka, Takuya; Kato, Kenji; Hall, Brad; Brewer, Paul

    2015-01-01

    The CCQM-K82 comparison was designed to evaluate the degrees of equivalence of NMI capabilities for methane in air primary reference mixtures in the range (1800 to 2200) nmol/mol. The balance gas for the standards was either scrubbed dry real air or synthetic air. CH4 in air standards have been produced by a number of laboratories for many years, with more recent developments focused on standards at atmospheric measurement concentrations and aimed at obtaining agreement between independently produced standards. A comparison of the differences in primary gas standards for methane in air was previously performed in 2003 (CCQM-P41 Greenhouse gases. 1 and 2) with a standard deviation of results around the reference value of 30 nmol/mol and 10 nmol/mol for a more limited set of standards. This can be contrasted with the level of agreement required from field laboratories routinely measuring atmospheric methane levels, set by Data Quality Objectives (DQO) established by the World Meteorological Organization (WMO) to reflect the scientifically desirable level of compatibility for CH4 measurements at the global scale, currently set at 2 nmol/mol (1 sigma). The measurements of this key comparison took place from May 2012 to June 2012. Eight laboratories took part in this comparison coordinated by the BIPM and NIST. Key comparison reference values were calculated based on Cavity Ring Down Spectroscopy Measurements performed at the BIPM, combined with participant's gravimetric values to identify a consistent set of standards. Regression analysis allowed predicted values for each standard to be calculated which acted as the KCRVs. In this comparison reported standard uncertainties by participants ranged from 0.50 nmol/mol to 2.4 nmol/mol and the uncertainties of individual KCRVs ranged from 0.68 nmol/mol to 0.71 nmol/mol. The standard deviation of the ensemble of standards about the KCRV value was 1.70 nmol/mol. This represents a greater than tenfold improvement in the level

  6. Phase transformation and wear studies of plasma sprayed yttria stabilized zirconia coatings containing various mol% of yttria

    SciTech Connect

    Aruna, S.T. Balaji, N.; Rajam, K.S.

    2011-07-15

    Plasma sprayable grade zirconia powders doped with various mol% of yttria (0, 2, 3, 4, 6, 8 and 12 mol%) were synthesized by a chemical co-precipitation route. The coprecipitation conditions were adjusted such that the powders possessed good flowability in the as calcined condition and thus avoiding the agglomeration step like spray drying. Identical plasma spray parameters were used for plasma spraying all the powders on stainless steel plates. The powders and plasma sprayed coatings were characterized by X-ray diffractometry, Scanning Electron Microscopy and Raman spectroscopy. Zirconia powders are susceptible to phase transformations when subjected to very high temperatures during plasma spraying and XRD is insensitive to the presence of some non crystalline phases and hence Raman spectroscopy was used as an important tool. The microstructure of the plasma sprayed coatings showed a bimodal distribution containing fully melted and unmelted zones. The microhardness and wear resistance of the plasma sprayed coatings were determined. Among the plasma sprayed coatings, 3 mol% yttria stabilized zirconia coating containing pure tetragonal zirconia showed the highest wear resistance. - Research Highlights: {yields} Preparation plasma sprayable YSZ powders without any agglomeration process and plasma spraying {yields} Phase transformation studies of plasma sprayed YSZ coatings by XRD and Raman spectroscopy {yields} Microstructure of the plasma sprayed coatings exhibited bimodal distribution {yields} Plasma sprayed 3 mol% YSZ coating exhibited the highest wear resistance {yields} Higher wear resistance is due to the higher fracture toughness of tetragonal 3 mol% YSZ phase.

  7. Localization and quantification of hydrophobicity: The molecular free energy density (MolFESD) concept and its application to sweetness recognition

    NASA Astrophysics Data System (ADS)

    Jäger, Robert; Schmidt, Friedemann; Schilling, Bernd; Brickmann, Jürgen

    2000-10-01

    A method for the localization, the quantification, and the analysis of hydrophobicity of a molecule or a molecular fragment is presented. It is shown that the free energy of solvation for a molecule or the transfer free energy from one solvent to another can be represented by a surface integral of a scalar quantity, the molecular free energy surface density (MolFESD), over the solvent accessible surface of that molecule. This MolFESD concept is based on a model approach where the solvent molecules are considered to be small in comparison to the solute molecule, and the solvent can be represented by a continuous medium with a given dielectric constant. The transfer energy surface density for a 1-octanol/water system is empirically determined employing a set of atomic increment contributions and distance dependent membership functions measuring the contribution of the increments to the surface value of the MolFESD. The MolFESD concept can be well used for the quantification of the purely hydrophobic contribution to the binding constants of molecule-receptor complexes. This is demonstrated with the sweeteners sucrose and sucralose and various halogen derivatives. Therein the relative sweetness, which is assumed to be proportional to the binding constant, nicely correlates to the surface integral over the positive, hydrophobic part of the MolFESD, indicating that the sweetness receptor can be characterized by a highly flexible hydrophobic pocket instead of a localized binding site.

  8. Orientation photoinduite de nouvelles molécules pour l'optique non linéaire

    NASA Astrophysics Data System (ADS)

    Ngan, N. T. K.; Dumont, M.

    2002-06-01

    Dans les films de polymères utilisés pour les composants de télécommunication, l'orientation photoinduite de molécules de colorants permet de réaliser une biréfringence ou une non centrosymétrie (X^{(2)}). Le mécanisme d'orientation comporte un pompage optique sélectif (“hole buming angulaire”), suivi, soit d'une photodégradation, soit d'un retour à l'état initial, accompagné d'une rotation (“redistribution angulaire”). Seul ce second cas conduit à une orientation importante, par accumulation des molécules dans la direction la moins pompée. C'est le cas des molécules photoisomérisables de façon réversible, tels les azobenzènes. Nous présentons ici une nouvelle molécule azoïque octupolaire qui est un excellent candidat pour l'orientation tout-optique.

  9. Protective effect of Lagenaria siceraria (Mol) against membrane-bound enzyme alterations in isoproterenol-induced cardiac damage in rats.

    PubMed

    Vijayakumar, M; Selvi, V; Krishnakumari, S

    2012-01-01

    This study was aimed at evaluating the preventive role of the ethanolic extract of Lagenaria siceraria (Mol) fruit on membrane-bound enzymes, such as sodium potassium-dependent adenosine triphosphatase (Na(+)/K(+) ATPase), calcium-dependent adenosine triphosphatase (Ca(2+) ATPase) and magnesium-dependent adenosine triphosphatase (Mg(2+) ATPase) on isoproterenol (ISO)-induced myocardial infarction (MI) in rats. Male albino Wistar rats were pretreated with the ethanolic extract of L. siceraria (Mol) fruit (125, 250 and 500 mg kg(-1) body weight) for a period of 30 days. After the treatment period, ISO (85mg kg(-1) body weight) was subcutaneously injected into rats at 24-h intervals for 2 days. ISO-induced rats showed a significant (p < 0.05) decrease in the activity of Na(+)/K(+) ATPase and an increase in the activities of Ca(2+) and Mg(2+) ATPases in the heart tissues. Pre-treatment with the ethanolic extract of L. siceraria (Mol) fruit for a period of 30 days exhibited a significant (p < 0.05) effect in ISO-induced rats. Thus, our study shows that the ethanolic extract of L. siceraria (Mol) fruit has membrane-stabilising role in ISO-induced MI in rats.

  10. sMOL Explorer: an open source, web-enabled database and exploration tool for Small MOLecules datasets.

    PubMed

    Ingsriswang, Supawadee; Pacharawongsakda, Eakasit

    2007-09-15

    sMOL Explorer is a 2D ligand-based computational tool that provides three major functionalities: data management, information retrieval and extraction and statistical analysis and data mining through Web interface. With sMOL Explorer, users can create personal databases by adding each small molecule via a drawing interface or uploading the data files from internal and external projects into the sMOL database. Then, the database can be browsed and queried with textual and structural similarity search. The molecule can also be submitted to search against external public databases including PubChem, KEGG, DrugBank and eMolecules. Moreover, users can easily access a variety of data mining tools from Weka and R packages to perform analysis including (1) finding the frequent substructure, (2) clustering the molecular fingerprints, (3) identifying and removing irrelevant attributes from the data and (4) building the classification model of biological activity. sMOL Explorer is an Open Source project and is freely available to all interested users at http://www.biotec.or.th/ISL/SMOL/.

  11. [The nuclear matrix proteins (mol. mass 38 and 50 kDa) are transported by chromosomes in mitosis].

    PubMed

    Murasheva, M I; Chentsov, Iu S

    2010-01-01

    It was shown by immunofluorescence method that serum M68 and serum K43 from patients with autoimmune disease stain interphase nuclei and periphery of mitotic chromosomes of pig kidney cells. Western blotting reveals the polypeptide with mol. mass of 50 kDa in serum M68, and the polypeptide with mol. mass of 38 kDa in serum K43. In the nuclear protein matrix, the antibodies to protein with mol. mass of 38 kDa stained only nucleolar periphery, while the antibodies to the protein with mol. mass of 50 kDa stained both the nucleolar periphery and all the interphase nucleus. It shows that among all components of nuclear protein matrix (lamina, internuclear network, residual nucleoli) only nucleolar periphery contains the 38 kDa protein, while the 50 kDa protein is a part of residual nucleolar periphery and takes part in nuclear protein network formation. In the interphase cells, both proteins were in situ localized in the nuclei, but one of them with mol. mass of 50 kDa was in the form of small clearly outlined granules, while the other (38 kDa) was in the form of small bright granules against the background of diffusely stained nuclei. Both proteins were also revealed as continuous ring around nucleolar periphery. During all mitotic stages, the 50 kDa protein was seen on the chromosomal periphery as a cover, and the 38 kDa protein formed separate fragments and granules around them. After nuclear and chromosome decondensation induced by hypotonic treatment, both antibodies stain interphase nuclei in diffuse manner, but in mitotic cells they stained the surface of the swollen chromosomes. The polypeptide with mol. mass of 50 kDa maintained strong connection with chromosome periphery both in norm and under condition of decondensation induced by hypotonic treatment and at subsequent recondensation in isotonic medium. In contrast, the protein with mol. mass of 38 kDa partially lost the contact with a chromosome during recondensation appearing also in the form of granules in

  12. Inducible and constitutive expression of pMOL28-encoded nickel resistance in Alcaligenes eutrophus N9A.

    PubMed Central

    Siddiqui, R A; Schlegel, H G; Meyer, M

    1988-01-01

    The nickel and cobalt resistance plasmid pMOL28 was transferred by conjugation from its natural host Alcaligenes eutrophus CH34 to the susceptible A. eutrophus N9A. Strain N9A and its pMOL28-containing transconjugant M220 were studied in detail. At a concentration of 3.0 mM NiCl2, the wild-type N9A did not grow, while M220 started to grow at its maximum exponential growth rate after a lag of 12 to 24 h. When grown in the presence of subinhibitory concentrations (0.5 mM) of nickel salt, M220 grew actively at 3 mM NiCl2 without a lag, indicating that nickel resistance is an inducible property. Expression of nickel resistance required active growth in the presence of nickel salts at a concentration higher than 0.05 mM. Two mutants of M220 were isolated which expressed nickel resistance constitutively. When the plasmids, pMOL28.1 and pMOL28.2, carried by the mutants were transferred to strains H16 and CH34, the transconjugants expressed constitutive nickel resistance. This indicates that the mutation is plasmid located. Both mutants expressed constitutive resistance to nickel and cobalt. Physiological studies revealed the following differences between strain N9A and its pMOL28.1-harboring mutant derivatives. (i) The uptake of 63NiCl2 occurred more rapidly in the susceptible strain and reached a 30- to 60-fold-higher amount that in the pMOL28.1-harboring mutant; (ii) in intact cells of the susceptible strain N9A, the cytoplasmic hydrogenase was inhibited by 1 to 5 nM NiCl2, whereas 10 mM Ni2+ was needed to inhibit the hydrogenase of mutant cells; (iii) the minimal concentration of nickel chloride for the derepressed synthesis of cytoplasmic hydrogenase was lower in strain N9A (1 to 3 microM) than in the constitutive mutant (8 to 10 microM). PMID:3410828

  13. Stability assessment of gas mixtures containing terpenes at nominal 5 nmol/mol contained in treated aluminum gas cylinders.

    PubMed

    Rhoderick, George C

    2010-10-01

    Studies of climate change increasingly recognize the diverse influences exerted by terpenes in the atmosphere, including roles in particulates, ozone formation, and their oxidizing potential. Measurements of key terpenes suggest atmospheric concentrations ranging from low pmol/mol (parts per trillion) to nmol/mol (parts per billion), depending on location and compound. To accurately establish concentration trends, assess the role of terpenes in atmospheric chemistry, and relate measurement records from many laboratories and researchers, it is essential to have good calibration standards. The feasibility of preparing well-characterized, stable gas cylinder standards for terpenes at the nmol/mol level is not yet well established. Several of the world's National Metrology Institutes (NMIs) are researching the feasibility of developing primary and secondary reference gas standards at the nmol/mol level for terpenes. The US NMI, the National Institute of Standards and Technology, has prepared several nmol/mol mixtures, in treated aluminum gas cylinders, containing terpenes in dry nitrogen at nominal 5 nmol/mol for stability studies. Overall, 11 terpenes were studied for stability. An initial gas mixture containing nine terpenes, one oxygenate, and six aromatic compounds, including benzene as an internal standard, was prepared. Results for four of the nine terpenes in this initial mixture indicate stability in these treated aluminum gas cylinders for over 6 months and project long term (years) stability. Interesting results were seen for beta-pinene, which when using a linear equation rate decline predicts that it will reach a zero concentration level at day 416. At the same time, increases in alpha-pinene, D: -limonene (R-(+)-limonene), and p-cymene were observed, including camphene, a terpene not prepared in the gas mixture, indicating a chemical transformation of beta-pinene to these species. Additional mixtures containing combination of either alpha-pinene, camphor

  14. Microstructure and mechanical properties of hot isostatically pressed zirconia (2 mol% yttria)-reinforced tungsten disilicide composites

    SciTech Connect

    Yamaguchi, Kotaro; Yoshinaka, Masaru; Hirota, Ken; Yamaguchi, Osamu

    1995-08-01

    Dense sintered composites of ZrO{sub 2} (2 mol% Y{sub 2}O{sub 3}) and WSi{sub 2} have been fabricated by hot isostatic pressing for 2 h at 1500 C under 196 MPa. They contain a small amount of W{sub 5}Si{sub 3}; during sintering, WSi{sub 2} decomposes into W{sub 5}Si{sub 3} and amorphous Si. The ZrO{sub 2} Particles in the composites consists of only t-ZrO{sub 2}. Microstructures and mechanical properties are examined, in connection with ZrO{sub 2} content. The fracture toughness and bending strength of the composite with 40 mol% ZrO{sub 2} addition are 7.1 MPa{center_dot}m{sup 1/2} and 1,011 MPa, respectively.

  15. xPyder: a PyMOL plugin to analyze coupled residues and their networks in protein structures.

    PubMed

    Pasi, Marco; Tiberti, Matteo; Arrigoni, Alberto; Papaleo, Elena

    2012-07-23

    A versatile method to directly identify and analyze short- or long-range coupled or communicating residues in a protein conformational ensemble is of extreme relevance to achieve a complete understanding of protein dynamics and structural communication routes. Here, we present xPyder, an interface between one of the most employed molecular graphics systems, PyMOL, and the analysis of dynamical cross-correlation matrices (DCCM). The approach can also be extended, in principle, to matrices including other indexes of communication propensity or intensity between protein residues, as well as the persistence of intra- or intermolecular interactions, such as those underlying protein dynamics. The xPyder plugin for PyMOL 1.4 and 1.5 is offered as Open Source software via the GPL v2 license, and it can be found, along with the installation package, the user guide, and examples, at http://linux.btbs.unimib.it/xpyder/.

  16. Observational data and orbits of the asteroids discovered at the Molėtai Observatory in 2005-2007

    NASA Astrophysics Data System (ADS)

    Černis, K.; Wlodarczyk, I.; Zdanavičius, J.

    The paper presents statistics of the asteroids observed and discovered at the Molėtai Observatory, Lithuania, in 2005-2007 within the project for astrometric observations of the near-Earth objects (NEOs), the main belt asteroids and comets. CCD observations of asteroids were obtained with the 35/51 cm Maksutov-type meniscus telescope and the 1.65 m Ritchey-Chretien reflector. In the Minor Planet Circulars and the Minor Planet Electronic Circulars (2005-2007) we published 17 003 astrometric positions of 2980 asteroids. Among them 112 were new normal asteroids and one NEO (2006 SF77) discovered at Molėtai; a few NEOs were found by our team independently. For the asteroids discovered at Molėtai their precise orbits were calculated. Because of short observational arc, a few asteroids have low-precision orbits and some asteroids have been lost. For three of them with low-precision orbital elements (NEO 2006 SF77 and two Mars crossers - 2006 SN368 and 2007 VM315), we present their ephemerides for 2016-2018.

  17. Preparation of TiO₂ nanocrystallite powders coated with 9 mol% ZnO for cosmetic applications in sunscreens.

    PubMed

    Ko, Horng-Huey; Chen, Hui-Ting; Yen, Feng-Ling; Lu, Wan-Chen; Kuo, Chih-Wei; Wang, Moo-Chin

    2012-01-01

    The preparation of TiO(2) nanocrystallite powders coated with and without 9 mol% ZnO has been studied for cosmetic applications in sunscreens by a co-precipitation process using TiCl(4) and Zn(NO(3))(2)·6H(2)O as starting materials. XRD results show that the phases of anatase TiO(2) and rutile TiO(2) coexist for precursor powders without added ZnO (T-0Z) and calcined at 523 to 973 K for 2 h. When the T-0Z precursor powders are calcined at 1273 K for 2 h, only the rutile TiO(2) appears. In addition, when the TiO(2) precursor powders contain 9 mol% ZnO (T-9Z) are calcined at 873 to 973 K for 2 h, the crystallized samples are composed of the major phase of rutile TiO(2) and the minor phases of anatase TiO(2) and Zn(2)Ti(3)O(8). The analyses of UV/VIS/NIR spectra reveal that the absorption of the T-9Z precursor powders after being calcined has a red-shift effect in the UV range with increasing calcination temperature. Therefore, the TiO(2) nanocrystallite powders coated with 9 mol% ZnO can be used as the attenuate agent in the UV-A region for cosmetic applications in sunscreens.

  18. Preparation of TiO2 Nanocrystallite Powders Coated with 9 mol% ZnO for Cosmetic Applications in Sunscreens

    PubMed Central

    Ko, Horng-Huey; Chen, Hui-Ting; Yen, Feng-Ling; Lu, Wan-Chen; Kuo, Chih-Wei; Wang, Moo-Chin

    2012-01-01

    The preparation of TiO2 nanocrystallite powders coated with and without 9 mol% ZnO has been studied for cosmetic applications in sunscreens by a co-precipitation process using TiCl4 and Zn(NO3)2·6H2O as starting materials. XRD results show that the phases of anatase TiO2 and rutile TiO2 coexist for precursor powders without added ZnO (T-0Z) and calcined at 523 to 973 K for 2 h. When the T-0Z precursor powders are calcined at 1273 K for 2 h, only the rutile TiO2 appears. In addition, when the TiO2 precursor powders contain 9 mol% ZnO (T-9Z) are calcined at 873 to 973 K for 2 h, the crystallized samples are composed of the major phase of rutile TiO2 and the minor phases of anatase TiO2 and Zn2Ti3O8. The analyses of UV/VIS/NIR spectra reveal that the absorption of the T-9Z precursor powders after being calcined has a red-shift effect in the UV range with increasing calcination temperature. Therefore, the TiO2 nanocrystallite powders coated with 9 mol% ZnO can be used as the attenuate agent in the UV-A region for cosmetic applications in sunscreens. PMID:22408415

  19. PyMod: sequence similarity searches, multiple sequence-structure alignments, and homology modeling within PyMOL

    PubMed Central

    2012-01-01

    Background In recent years, an exponential growing number of tools for protein sequence analysis, editing and modeling tasks have been put at the disposal of the scientific community. Despite the vast majority of these tools have been released as open source software, their deep learning curves often discourages even the most experienced users. Results A simple and intuitive interface, PyMod, between the popular molecular graphics system PyMOL and several other tools (i.e., [PSI-]BLAST, ClustalW, MUSCLE, CEalign and MODELLER) has been developed, to show how the integration of the individual steps required for homology modeling and sequence/structure analysis within the PyMOL framework can hugely simplify these tasks. Sequence similarity searches, multiple sequence and structural alignments generation and editing, and even the possibility to merge sequence and structure alignments have been implemented in PyMod, with the aim of creating a simple, yet powerful tool for sequence and structure analysis and building of homology models. Conclusions PyMod represents a new tool for the analysis and the manipulation of protein sequences and structures. The ease of use, integration with many sequence retrieving and alignment tools and PyMOL, one of the most used molecular visualization system, are the key features of this tool. Source code, installation instructions, video tutorials and a user's guide are freely available at the URL http://schubert.bio.uniroma1.it/pymod/index.html PMID:22536966

  20. Efectos de la irradiación iónica en hielos de moléculas carbonadas

    NASA Astrophysics Data System (ADS)

    Satorre, M. A.

    En Astrofísica podemos encontrar numerosos contextos en los cuales se observan moléculas en estado sólido que, en condiciones estándar de presión y temperatura, se encontrarían como gases o líquidos. Dichas moléculas se denominan hielos y han sido observadas en nubes densas del medio interestelar, en envolturas circumestelares, en satélites del Sistema Solar, en cometas, etc. Los hielos pueden ser alterados en su composición química debido a diversos factores como por ejemplo variaciones de temperatura o aportes energéticos por parte de la irradiación, ya sea tanto de fotones ultravioleta como de iones. Dependiendo del escenario astrofísico que analicemos, unos factores cobran más importancia que otros. Los experimentos de laboratorio muestran el efecto que produce sobre la composición de los hielos la irradiación iónica, en particular sobre los que contenían alguna molécula con átomos de carbono. Dicha composición se analiza con espectroscopía IR en el rango de 2 a ˜ 25μ m. La aplicabilidad de los resultados de los experimentos es distinta dependiendo de la composición química inicial de los hielos, del tipo de ion utilizado y de la dosis total de irradiación. Existen efectos generales de la irradiación sobre la materia en los experimentos de relevancia astrofísica como son: - la formación de nuevas moléculas, que pueden incluir o no el ion incidente; - la progresiva pérdida de hidrógeno (carbonización) cuando irradiamos muestras que originalmente contienen una determinada relación carbono/hidrógeno; - la variación de la temperatura de sublimación que presentan algunos hielos. Esto puede suceder tanto en hielos que estaban presentes antes de la irradiación como en hielos formados por ésta. Se presentará el papel del ion en la formación de nuevas moléculas a partir de las que originalmente se encontraban en el hielo. Al penetrar en él, el ion provoca distintos procesos como rotura de enlaces y excitaciones electr

  1. BEAMDB and MolD - databases for atomic and molecular collisional and radiative processes: Belgrade nodes of VAMDC

    NASA Astrophysics Data System (ADS)

    Marinković, Bratislav P.; Jevremović, Darko; Srećković, Vladimir A.; Vujčić, Veljko; Ignjatović, Ljubinko M.; Dimitrijević, Milan S.; Mason, Nigel J.

    2017-06-01

    We present two atomic and molecular (A&M) databases, MolD and BEAMDB, hosted by the SerVO - the Serbian virtual observatory (http://servo.aob.rs). These databases and web applications have been implemented in accordance to the standards developed by Virtual Atomic and Molecular Data Centre (VAMDC, http://www.vamdc.eu). The MolD database contains photo-dissociation cross-sections for individual rovibrational states of the diatomic molecular ions and rate coefficients for the atom-Rydberg atom chemi-ionisation and inverse electron-ion-atom chemi-recombination processes. The Belgrade electron/atom(molecule) database (BEAMDB) provides collisional data for electron interactions with atoms and molecules. Differential cross sections (DCS) are presented for both elastic and inelastic (excitation) cross sections in tabulated data tables. These DCS data are integrated over a full range of scattering angles in order to achieve integral, momentum transfer and viscosity cross sections as functions of impact electron energy. Beside these tables, energy loss spectra are presented in the graphical form.

  2. Observational data and orbits of the asteroids discovered at the Molėtai observatory in 2008-2009

    NASA Astrophysics Data System (ADS)

    Černis, K.; Wlodarczyk, I.; Zdanavičius, J.

    We present the statistics of the asteroids observed and discovered at the Molėtai Observatory, Lithuania, in 2008-2009 within the project for astrometric observations of the near-Earth objects (NEOs), the main belt asteroids and comets. CCD observations of the asteroids were obtained with the 35/51-cm Maksutov-type meniscus telescope. In the Minor Planet Circulars and the Minor Planet Electronic Circulars (2008-2009), 11 900 astrometric positions of 2522 asteroids were published. Among them 95 were new asteroids, including four belonging to the Trojan group: (352655) 2008QX28, 2008 SE8, (353194) 2009 SM100 and (264068) 2009 SQ148. For the asteroids discovered at Molėtai their precise orbits are calculated. Because of short observational arc, a few asteroids have low-precision orbits and some asteroids are considered lost. For the three Main Belt asteroids with low-precision orbital elements, 2008 QP32, 2008 SD8 and 2008 SG150, we present their ephemerides for 2017. They can be brighter than 20 mag.

  3. WebMolCS: A Web-Based Interface for Visualizing Molecules in Three-Dimensional Chemical Spaces.

    PubMed

    Awale, Mahendra; Probst, Daniel; Reymond, Jean-Louis

    2017-03-30

    The concept of chemical space provides a convenient framework to analyze large collections of molecules by placing them in property spaces where distances represent similarities. Here we report webMolCS, a new type of web-based interface visualizing up to 5000 user-defined molecules in six different three-dimensional (3D) chemical spaces obtained by principal component analysis or similarity mapping of multidimensional property spaces describing composition (MQN: 42D molecular quantum numbers, SMIfp: 34D SMILES fingerprint), shapes and pharmacophores (APfp: 20D atom pair fingerprint, Xfp: 55D category extended atom pair fingerprint), and substructures (Sfp: 1024D binary substructure fingerprint, ECfp4:1024D extended connectivity fingerprint). Each molecule is shown as a sphere, and its structure appears on mouse over. The sphere is color-coded by similarity to the first compound in the list, by the list rank, or by a user-defined value, which reveals the relationship between any property encoded by these values and structural similarities. WebMolCS is freely available at www.gdb.unibe.ch .

  4. PyMod 2.0: improvements in protein sequence-structure analysis and homology modeling within PyMOL.

    PubMed

    Janson, Giacomo; Zhang, Chengxin; Prado, Maria Giulia; Paiardini, Alessandro

    2017-02-01

    The recently released PyMod GUI integrates many of the individual steps required for protein sequence-structure analysis and homology modeling within the interactive visualization capabilities of PyMOL. Here we describe the improvements introduced into the version 2.0 of PyMod. The original code of PyMod has been completely rewritten and improved in version 2.0 to extend PyMOL with packages such as Clustal Omega, PSIPRED and CAMPO. Integration with the popular web services ESPript and WebLogo is also provided. Finally, a number of new MODELLER functionalities have also been implemented, including SALIGN, modeling of quaternary structures, DOPE scores, disulfide bond modeling and choice of heteroatoms to be included in the final model. PyMod 2.0 installer packages for Windows, Linux and Mac OS X and user guides are available at http://schubert.bio.uniroma1.it/pymod/index.html. The open source code of the project is hosted at https://github.com/pymodproject/pymod. alessandro.paiardini@uniroma1.it or giacomo.janson@uniroma1.it

  5. 3d-modelling workflows for trans-nationally shared geological models - first approaches from the project GeoMol

    NASA Astrophysics Data System (ADS)

    Rupf, Isabel

    2013-04-01

    To meet the EU's ambitious targets for carbon emission reduction, renewable energy production has to be strongly upgraded and made more efficient for grid energy storage. Alpine Foreland Basins feature a unique geological inventory which can contribute substantially to tackle these challenges. They offer a geothermal potential and storage capacity for compressed air, as well as space for underground storage of CO2. Exploiting these natural subsurface resources will strongly compete with existing oil and gas claims and groundwater issues. The project GeoMol will provide consistent 3-dimensional subsurface information about the Alpine Foreland Basins based on a holistic and transnational approach. Core of the project GeoMol is a geological framework model for the entire Northern Molasse Basin, complemented by five detailed models in pilot areas, also in the Po Basin, which are dedicated to specific questions of subsurface use. The models will consist of up to 13 litho-stratigraphic horizons ranging from the Cenozoic basin fill down to Mesozoic and late Paleozoic sedimentary rocks and the crystalline basement. More than 5000 wells and 28 000 km seismic lines serve as input data sets for the geological subsurface model. The data have multiple sources and various acquisition dates, and their interpretations have gone through several paradigm changes. Therefore, it is necessary to standardize the data with regards to technical parameters and content prior to further analysis (cf. Capar et al. 2013, EGU2013-5349). Each partner will build its own geological subsurface model with different software solutions for seismic interpretation and 3d-modelling. Therefore, 3d-modelling follows different software- and partner-specific workflows. One of the main challenges of the project is to ensure a seamlessly fitting framework model. It is necessary to define several milestones for cross border checks during the whole modelling process. Hence, the main input data set of the

  6. Purification of the 22000- and 20000-mol.wt. forms of human somatotropin and characterization of their binding to liver and mammary binding sites.

    PubMed Central

    Closset, J; Smal, J; Gomez, F; Hennen, G

    1983-01-01

    Quantitative data concerning the binding of 22000-mol.wt. human somatotropin and its 20000-mol.wt. variant are described using pregnant-rabbit liver and mammary-gland receptors. The purification and the complete chemical characterization of both human somatotropin and its 20000-mol.wt. variant is also presented. Contamination of the 20000-mol.wt.-variant preparation by 22000-mol.wt. hormone was found to be 0.5% by weight as measured in radioimmunoassay using monoclonal antibody. Labelling of human somatotropin and its 20000-mol.wt. variant using the Iodogen method is described as well as the characterization of the binding to pregnant-rabbit liver and mammary-gland receptor preparations. The maximum binding capacity of the 125I-labelled human somatotropin was between 50 and 60% to liver particulate receptor, whereas that of the 20000-mol.wt. variant was 30%. The specificity of binding of both forms to rabbit hepatic and mammary-gland receptor was found to be similar for both proteins in the same system. The affinity constants and capacity were respectively 0.7 X 10(10)M-1 and 815 fmol/mg of protein for human somatotropin and 0.6 X 10(10)M-1 and 1.250 fmol/mg of protein for the 20000-mol.wt. variant. These data suggest that both proteins behave as partial agonists to the receptors studied. PMID:6312965

  7. Excitação e fotoabsorção de moléculas interestelares no ultra violeta

    NASA Astrophysics Data System (ADS)

    Rodrigues, A. M. F.; Boechat-Roberty, H. M.; Souza, G. B.; Turci, C. C.

    2003-08-01

    O estudo dos processos de excitação, fotoabsorção e ionização molecular nas nuvens interestelar, permite a análise dos processos químicos, como a formação e destruição de moléculas, até mesmo daquelas que dão origem à vida. Acredita-se que as moléculas como CS2, NH3, CO2 e N2O estão presentes nas nuvens onde são formadas as estrelas e seus sistemas planetários. Estas moléculas são congeladas na superfície de objetos densos, como aqueles encontrados na Nuvem de Oort do nosso Sistema Solar. Quando esses objetos (cometas) desprendem-se dessa região, aproximam-se do Sol, sofrem a interação da radição Ultra Violeta (UV), passam à fase gasosa e são bombardeados por íons e elétrons presentes nos ventos solares. Obtivemos os espectros de fotoabsorção do CS2, NH3 e N2O na faixa do UV, convertendo espectros de Perda de Energia de Elétrons, medidos no menor ângulo de espalhamento e na energia de impacto de 1000 eV. Destes espectros determinamos os valores de força de oscilador (f) e de seção de choque absolutas na faixa de 500 a 2000 Å. Para tal, estudamos e comparamos dois diferentes métodos de conversão. Neste trabalho também geramos muitos dados moleculares como, valores absolutos de seção de choque elástica em função do ângulo de espalhamento e a distribuição de força do oscilador generalizada (df/dE) em função da energia de excitação para diversos ângulos de espalhamento. Comparando nossos espectros de fotoabsorção com o espectro da atmosfera de Júpiter, obtido pelo Telescópio Espacial Hubble, logo após o impacto do cometa Shoemaker-Levy 9, confirmamos a presença do CS2 e da amônia.

  8. Characterization of the inducible nickel and cobalt resistance determinant cnr from pMOL28 of Alcaligenes eutrophus CH34.

    PubMed Central

    Liesegang, H; Lemke, K; Siddiqui, R A; Schlegel, H G

    1993-01-01

    From pMOL28, one of the two heavy metal resistance plasmids of Alcaligenes eutrophus strain CH34, we cloned an EcoRI-PstI fragment into plasmid pVDZ'2. This hybrid plasmid conferred inducible nickel and cobalt resistance (cnr) in two distinct plasmid-free A. eutrophus hosts, strains AE104 and H16. Resistances were not expressed in Escherichia coli. The nucleotide sequence of the 8.5-kb EcoRI-PstI fragment (8,528 bp) revealed seven open reading frames; two of these, cnrB and cnrA, were assigned with respect to size and location to polypeptides expressed in E. coli under the control of the bacteriophage T7 promoter. The genes cnrC (44 kDa), cnrB (40 kDa), and cnrA (115.5 kDa) are probably structural genes; the gene loci cnrH (11.6 kDa), cnrR (tentatively assigned to open reading frame 1 [ORF]; 15.5 kDa), and cnrY (tentatively assigned to ORF0ab; ORF0a, 11.0 kDa; ORF0b, 10.3 kDa) are probably involved in the regulation of expression. ORF0ab and ORF1 exhibit a codon usage that is not typical for A. eutrophus. The 8.5-kb EcoRI-PstI fragment was mapped by Tn5 transposon insertion mutagenesis. Among 72 insertion mutants, the majority were nickel sensitive. The mutations located upstream of cnrC resulted in various phenotypic changes: (i) each mutation in one of the gene loci cnrYRH caused constitutivity, (ii) a mutation in cnrH resulted in different expression of cobalt and nickel resistance in the hosts H16 and AE104, and (iii) mutations in cnrY resulted in two- to fivefold-increased nickel resistance in both hosts. These genes are considered to be involved in the regulation of cnr. Comparison of cnr of pMOL28 with czc of pMOL30, the other large plasmid of CH34, revealed that the structural genes are arranged in the same order and determine proteins of similar molecular weights. The largest protein CnrA shares 46% amino acid similarity with CzcA (the largest protein of the czc operon). The other putative gene products, CnrB and CnrC, share 28 and 30% similarity

  9. Synthesis, EPR and luminescent properties of YAlO3:Fe3+ (0.1-0.9mol%) nanopowders.

    PubMed

    Premkumar, H B; Nagabhushana, H; Sharma, S C; Daruka Prasad, B; Nagabhushana, B M; Rao, J L; Chakradhar, R P S

    2014-05-21

    A simple and inexpensive combustion method was used to prepare Fe(3+) doped YAlO3 perovskite within few minutes at low temperature (400±10°C). This might be useful in lowering the cost of the material. The final products were well characterized by various spectroscopic techniques such as PXRD, SEM, TEM, FTIR and UV-Visible. The average crystallite size was estimated from the broadening of the PXRD peaks and found to be in the range 45-90nm, the results were in good agreement with the W-H plots and TEM. The crystallites show dumbbell shape, agglomerated particles with different size. The TL glow curves of 1-5kGy γ-irradiated YAlO3:Fe(3+) (0.1mol%) nanopowder warmed at a heating rate of 3°Cs(-1) records a single glow peak at ∼260°C. The kinetic parameters namely activation energy (E), order of kinetics (b) and frequency factor (s) were determined at different gamma doses using the Chens glow peak shape method and the results were discussed in detail. The photoluminescence spectra for Fe(3+) (0.1-0.9mol%) doped YAlO3 records the lower energy band at 720nm ((4)T1 (4G)→(6)A1 (6S)) and the intermediate band located at 620nm ((4)T2 ((4)G)→(6)A1 (6S)) with the excitation of 378nm. The higher energy band located at 514nm was associated to (4)E+(4)A1 ((4)G)→(6)A1 (6S) transition. The resonance signals at g values 7.6, 4.97, 4.10, 2.94, 2.33 and 1.98 were observed in EPR spectra of Fe(3+) (0.1-0.9mol%) doped YAlO3 recorded at room temperature. The g values indicate that the iron ions were in trivalent state and distorted octahedral site symmetry was observed. Copyright © 2014 Elsevier B.V. All rights reserved.

  10. Exploration des mécanismes de repliement des protéines par dynamique moléculaire

    NASA Astrophysics Data System (ADS)

    Gilquin, B.

    2005-11-01

    Comment se replient les protéines? Cette question est ancienne. En introduction nous rappellerons ce qu'est le paradoxe de Levinthal et comment on est passé de la notion de chemin de repliement à la notion de paysage énergétique. Les simulations de dynamique moléculaire ont permis d'aborder la compréhension du processus de repliement au niveau atomique. Cependant l'échelle de temps des processus de repliement (de l'ordre de la milliseconde) n'est pas accessible aux simulations numériques (de l'ordre de la nanoseconde). Plusieurs auteurs ont donc proposé de simuler le dépliement des protéines par dynamique moléculaire. En admettant le principe de micro-réversibilité l'étude du processus de dépliement renseigne sur celui de repliement. Cependant, il est nécessaire d'accélérer le dépliement en introduisant un biais afin que les états dépliées soient accessibles aux échelles de temps des simulations. Nous présenterons un exemple de ce qui a été réalise dans le cas de l'étude de protéines de petite taille suivant un repliement simple, globalement à deux états. Nous présenterons ensuite ce que nous avons réalisé dans le cas d'une protéine de taille plus importante et pour laquelle le processus de repliement est plus complexe car il existe un intermédiaire transitoire de repliement. C'est le cas du lysozyme pour lequel les simulations de dépliement permettent d'accéder au mécanisme atomique de repliement et de comprendre pourquoi des mutants de cette protéine se replient plus lentement et forment des fibres amyloïdiques. Ainsi les intermédiaires de repliement seraient à l'origine de formes pathogènes des protéines observées dans les maladies neuro-dégéneratives. Enfin nous montrerons comment à partir de plusieurs simulations longues de dynamique moléculaire, le paysage énergétique pour de petites protéines peut être calculé.

  11. Final report on international key comparison APMP.QM-K41: 10 µmol/mol hydrogen sulfide in nitrogen

    NASA Astrophysics Data System (ADS)

    Kim, Yong-Doo; Heo, Gwi-Suk; Lee, Sangil; Han, Qiao; Wu, Hai; Konopelko, Leonid A.; Kustikov, Yury A.; Malginov, Andrey V.; Gromova, Elena V.; Pankratov, Vladimir V.; Pavlov, Mikhai V.; Botha, Angelique

    2014-01-01

    This report presents the results of APMP.QM-K41, a key comparison. This comparison is designed to test the capabilities of the NMIs to measure and certify hydrogen sulfide at a nominal amount fraction of 10 µmol/mol in nitrogen. This comparison provides an opportunity to the NMIs in APMP to submit supporting evidence for CMC at the same level as CCQM-K41. The results from this comparison are linked with CCQM-K41. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  12. Final report on international comparison APMP.QM-S4: Carbon dioxide in nitrogen at 2000 µmol/mol

    NASA Astrophysics Data System (ADS)

    Doo Kim, Yong; Kim, Kwang Seob; Lee, Sangil; Hyub Oh, Sang; Lin, Tsai-Yin; Cheng, Jui-Hsiang; Huang, Chiung-Kun

    2014-01-01

    This report presents the results of APMP.QM-S4, a supplementary comparison. This comparison is designed to test the capabilities of the NMIs to measure and certify carbon dioxide at a nominal amount fraction of 2000 µmol/mol in nitrogen. The previous key comparisons regarding carbon dioxide, CCQM-K1.b and CCQM-K52, had been done at a lower range than that in this comparison. This comparison gives an opportunity to the NMIs to submit supporting evidence for CMC at a higher range. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  13. MLP Tools: a PyMOL plugin for using the molecular lipophilicity potential in computer-aided drug design.

    PubMed

    Oberhauser, Nils; Nurisso, Alessandra; Carrupt, Pierre-Alain

    2014-05-01

    The molecular lipophilicity potential (MLP) is a well-established method to calculate and visualize lipophilicity on molecules. We are here introducing a new computational tool named MLP Tools, written in the programming language Python, and conceived as a free plugin for the popular open source molecular viewer PyMOL. The plugin is divided into several sub-programs which allow the visualization of the MLP on molecular surfaces, as well as in three-dimensional space in order to analyze lipophilic properties of binding pockets. The sub-program Log MLP also implements the virtual log P which allows the prediction of the octanol/water partition coefficients on multiple three-dimensional conformations of the same molecule. An implementation on the recently introduced MLP GOLD procedure, improving the GOLD docking performance in hydrophobic pockets, is also part of the plugin. In this article, all functions of the MLP Tools will be described through a few chosen examples.

  14. MLP Tools: a PyMOL plugin for using the molecular lipophilicity potential in computer-aided drug design

    NASA Astrophysics Data System (ADS)

    Oberhauser, Nils; Nurisso, Alessandra; Carrupt, Pierre-Alain

    2014-05-01

    The molecular lipophilicity potential (MLP) is a well-established method to calculate and visualize lipophilicity on molecules. We are here introducing a new computational tool named MLP Tools, written in the programming language Python, and conceived as a free plugin for the popular open source molecular viewer PyMOL. The plugin is divided into several sub-programs which allow the visualization of the MLP on molecular surfaces, as well as in three-dimensional space in order to analyze lipophilic properties of binding pockets. The sub-program Log MLP also implements the virtual log P which allows the prediction of the octanol/water partition coefficients on multiple three-dimensional conformations of the same molecule. An implementation on the recently introduced MLP GOLD procedure, improving the GOLD docking performance in hydrophobic pockets, is also part of the plugin. In this article, all functions of the MLP Tools will be described through a few chosen examples.

  15. Adhesive evaluation of thin films of LARC-TPI and LARC-TPI with 5 mol % ODA

    NASA Technical Reports Server (NTRS)

    Progar, D. J.

    1986-01-01

    A commercially available LARC-TPI film and an experimentally prepared film of LARC-TPI with 5 mol % of 4,4'-oxydianiline (ODA), designated as LARC-TPI/ODA in the report, supplied by Mitsui Toatsu Chemicals, Incorporated (MTCI), Japan, were evaluated as thermoplastic adhesive films for bonding Ti-6Al-4V. The LARC-TPI/ODA had been shown by MTCI to possess more flow than thermoplastic LARC-TPI and was, therefore, evaluated and compared to the LARC-TPI. Lap shear strength was used to evaluate the materials as adhesives. They were characterized after fracture by determining the glass transition temperature, Tg. The mode of failure was also reported. Thermal exposure at 204C for 500 and 1000 hrs and a 72-hour water-boil were conducted on lap shear specimens prepared with the two adhesive films. Lap shear tests were conducted at RT, 177C, 204C, and 232C before and after exposures.

  16. Temperature-Dependent Sellmeier Equation for Refractive Index of 1.0 mol % Mg-Doped Stoichiometric Lithium Tantalate

    NASA Astrophysics Data System (ADS)

    Lim, Hwan Hong; Kurimura, Sunao; Katagai, Toshio; Shoji, Ichiro

    2013-03-01

    Mg-doped stoichiometric lithium tantalate (SLT) is a promising material in high power generation, due to its high thermal conductivity. The accuracy of the temperature-dependent Sellmeier equation for Mg-doped SLT is important for designing high-power-frequency converters. We propose a temperature-dependent Sellmeier equation for the extraordinary refractive index of 1.0 mol % Mg-doped SLT. The equation is fitted with measured data in the first-order quasi-phase-matched (QPM) second harmonic generation (SHG) and optical parametric oscillation (OPO) with the fundamental and pump wavelengths being both 1.064 µm and previously published data [Jpn. J. Appl. Phys. 41 (2002) 465] of SLT. The equation allows us to predict accurate QPM periods in the range of 0.5-4 µm wavelength and in temperature range of 30-170 °C.

  17. Détection et exaltation de la luminescence de molécules biologiques individuelles en solution

    NASA Astrophysics Data System (ADS)

    Etienne, E.; Lenne, P. F.; Rigneault, H.

    2002-06-01

    La Spectroscopie de Corrélation de Fluorescence (FCS) est une technique d'analyse statistique des fluctuations de luminescence produites par des molécules fluorescentes diffusant librement dans un volume de collection de quelque μm^3. Une limitation fondamentale de la technique provient de l'ouverture numérique limitée des systèmes optiques conventionnels qui ne collectent qu'une faible partie des photons émis. Nous présentons des résultats relatifs à l'augmentation du nombre de photons collectés en utilisant le concept du contrôle de l'émission spontanée par des structures photoniques de type miroir diélectrique.

  18. Enhanced electrocaloric effect in ferroelectric poly(vinylidene-fluoride/trifluoroethylene) 55/45 mol % copolymer at ferroelectric-paraelectric transition

    NASA Astrophysics Data System (ADS)

    Lu, S. G.; Rožič, B.; Zhang, Q. M.; Kutnjak, Z.; Neese, Bret

    2011-03-01

    The electrocaloric effect (ECE) of the ferroelectric poly(vinylidene-fluoride/trifluoroethylene) 55/45 mol % copolymer was directly measured over a broad temperature range using a specially designed calorimetry method. The data reveal a large ECE occurring at the ferroelectric-paraelectric (FE-PE) phase transition where an adiabatic temperature change ˜12 °C was induced under a field of 120 MV/m, which is much higher than that previously observed at above the FE-PE transition. The directly measured ECE also confirms the earlier results deduced from the indirect method. The experimental data also show that there are secondary effects contributing to the observed ECE in the polymer.

  19. VizieR Online Data Catalog: ExoMol line lists for AlO (Patrascu+, 2015)

    NASA Astrophysics Data System (ADS)

    Patrascu, A. T.; Yurchenko, S. N.; Tennyson, J.

    2015-03-01

    The data for each isotopologue are in two parts. The first, .states contains a list of rovibronic states. Each state is labelled with the total angular momentum, state degeneracy, total parity, vibrational quantum number, projection of the electronic, spin and total angular momenta. Each state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The transition files contain three columns: the reference number in the energy file of the upper state; that of the lower state; and the Einstein A coefficient of the transition. A sample programme to generate synthetic spectra from the ExoMol format line lists can be obtained at www.exomol.com. (8 data files).

  20. Splat formation during plasma spraying for 8 mol% yttria-stabilized zirconia droplets impacting on stainless steel substrate

    NASA Astrophysics Data System (ADS)

    Wei, Pei; Wei, Zhengying; Li, Suli; Tan, Chao; Du, Jun

    2014-12-01

    In this paper, the formation of 8 mol% yttria-stabilized zirconia (8YSZ) droplet impacting on stainless substrate during SAPS and APS has been analyzed by numerical simulation and experiments. The objective of the study was to establish the predictable relationships between the coating properties and various parameters of plasma spraying process. A mathematic model of single droplet deposition process was developed, the influence of solidification was considered in the governing equations. The model considered the following factors: surface tension, thermal contact resistance between droplet and substrate, viscosity, impacting velocity, and temperature of droplet. Dimensionless number Reynolds number, Weber number, Ohnesorge number and Biot number were used to explain the phenomena of splashing. The critical values of triggering splashing were analyzed quantitatively for 8YSZ droplets. The numerical results agreed well with the experiment data.

  1. Development of a NIST standard reference material containing thirty volatile organic compounds at 5 nmol/mol in nitrogen.

    PubMed

    Rhoderick, George C; Yen, James H

    2006-05-01

    Primary gravimetric gas cylinder standards containing 30 volatile organic compounds (VOCs) in nitrogen were prepared using a procedure previously developed to prepare gas mixture cylinder standards of VOCs at the 5 nmol/mol level. This set of primary standards was intercompared to existing gas cylinder standards, containing as many as 19 of the 30 volatile organics present in these new primaries, using gas chromatography with a hydrogen flame ionization detector coupled with cryogenic preconcentration. The linear regression analysis showed excellent agreement among the standards for each compound. Similar mixtures containing many of these compounds in treated aluminum gas cylinders have been evaluated over time and have shown stability for as much as 10 years. The development of these 30-component primary standards led to the preparation and certification of a reissue of Standard Reference Material (SRM) 1804 at the nominal amount-of-substance fraction of 5 nmol/mol for each analyte. A lot of 20 cylinders containing the mixture was prepared at NIST following previously demonstrated protocols for preparation of the cylinders. Each cylinder was analyzed against one cylinder from the lot, designated as the "lot standard," for each of the 30 compounds. As a result of the uncertainty analysis, the data showed that rather than declaring the lot homogeneous with a much higher uncertainty, each cylinder could be individually certified. The expanded uncertainty limits ranged from 1.5 to 10% for 28 of the 30 analytes, with two of the analytes having uncertainties as high as 19% in those SRM cylinders certified. Due to stability issues and some high uncertainties for a few analytes in 2 of the samples, 18 of the 20 candidate SRM samples were certified. These volatile organic gas mixtures represent the most complex gas SRMs developed at NIST.

  2. Enhancing Immunogenicity of Cancer Vaccines: QS-21 as an Immune Adjuvant

    PubMed Central

    Gin, David Y.; Slovin, Susan F.

    2014-01-01

    Saponins comprise a class of plant natural products that incorporate a lipophilic terpenoid core, to which is appended one or more carbohydrate residues. They are amphiphilic molecules and often exhibit toxic biological profiles, likely as a result of their roles as vital components in protective coatings to defend against phytopathogen infection and insect predation. The most notable of adjuvant-active saponins investigated for vaccine development come from the Chilean Soapbark Tree, Quillaja saponaria (i.e., QS). More than 30 years ago, semi-purified extracts (i.e., Quil A) from the cortex of Quillaja saponaria were found to be highly effective as adjuvants in veterinary vaccines. However, due to significant and variable toxicity effects, Quil A was not deemed appropriate for human vaccines. More refined purification methods have led to multiple fractions which are derived from the original plant extract. As such, QS-21 to date appears to be one of the more scientifically interesting and robust adjuvants in use in vaccinology. The role of QS-21 as an adjuvant for use in a variety of cancer vaccine trials and its comparison to other adjuvants is discussed in this review. PMID:25473385

  3. Cristallisation, syncristallisation, et alliages moléculaires entre le lorazépam et l'oxazépam

    NASA Astrophysics Data System (ADS)

    Mascherpa-Corral, D.; Mascherpa, G.; Chauvet, A.

    1993-04-01

    Le polymorphisme et pseudopolymorphisme du lorazépam et oxazépam ont été étudiés par analyse thermique, calorimétrie différentielle à balayage et diffraction de rayons X. Deux formes polymorphes du lorazépam et plusieurs mono et hemisolvates ont été isolés à partir de recristallisation dans divers soivants. Aucun polymorphisme ni solvate n'a été mis en évidence avec l'oxazépam. Les paramètres cristallographiques des phases isolées ont été déterminées. A 160 et 203°C, le lorazépam et l'oxazépam perdent respectivement une molécule d'eau pour donner après réarrangement la quinazolinecarboxaldéhyde correspondante. La syncristallisation des deux benzodiazépines dans le benzène conduit à des alliages moléculaires à miscibilité totale à l'état solide dans tout le domaine de concentration entre l'exazépam el la forme α du lorazépam, elle n'est que partielle avec la forme β. Thermal analysis, differential scanning calorimetry, and X-ray diffraction were carried out to study the polymorphism and pseudopolymorphism of lorazepam and oxazepam. Two polymorphic forms of lorazepam and several mono- or hemisolvates were obtained after recrystallization from various solvents. No polymorphic form or solvate has been found for oxazepam. The crystallographic parameters of these new phases were determined. Lorazepam and oxazepam can lose a molecule of water at 160 and 203°C, respectively, and rearrange to quinazolinecarboxaldehyde. Mixed crystals of the two benzodiazepines, after recrystallization from benzene, lead to molecular alloys with complete solid solubility between oxazepam and the α-form of lorazepam over the whole range of composition but only to partial solubility with the β-form of lorazepam.

  4. Crystal and mol-ecular structure of meso-2,6-di-bromo-hepta-nedioic acid (meso-2,6-di-bromo-pimelic acid).

    PubMed

    Dirda, Nathaniel D A; Zavalij, Peter Y; Kao, Joseph P Y

    2016-03-01

    The mol-ecular structure of the title compound, C7H10Br2O4, confirms the meso (2R,6S) configuration. In the crystal, mol-ecules are linked by pairs of O-H⋯O=C hydrogen bonds between their terminal carboxyl groups in an R 2 (2)(8) motif, forming extended chains that propagate parallel to the c axis. Adjacent chains are linked by C=O⋯Br halogen bonds.

  5. Interaction of the 70,000-mol-wt amino-terminal fragment of fibronectin with the matrix-assembly receptor of fibroblasts

    PubMed Central

    1985-01-01

    Plasma fibronectin binds saturably and reversibly to substrate-attached fibroblasts and is subsequently incorporated into the extracellular matrix (McKeown-Longo, P.J., and D. F. Mosher, 1983, J. Cell Biol., 97:466-472). We examined whether fragments of fibronectin are processed in a similar way. The amino-terminal 70,000-mol-wt catheptic D fragment of fibronectin bound reversibly to cell surfaces with the same affinity as intact fibronectin but did not become incorporated into extracellular matrix. The 70,000-mol-wt fragment blocked binding of intact fibronectin to cell surfaces and incorporation of intact fibronectin into extracellular matrix. Binding of the 70,000-mol-wt fragment to cells was partially abolished by cleavage into 27,000-mol- wt heparin-binding and 40,000-mol-wt gelatin-binding fragments and more completely abolished by reduction and alkylation of disulfide bonds. Binding of the 70,000-mol-wt fragment to cells was not blocked by gelatin or heparin. When coated onto plastic, the 70,000-mol-wt fragment did not mediate attachment and spreading of suspended fibroblasts. Conversely, fibronectin fragments that had attachment and spreading activity did not block binding of exogenous fibronectin to substrate-attached cells. These results indicate that there is a cell binding site in the 70,000-mol-wt fragment that is distinct from the previously described cell attachment site and is required for assembly of exogenous fibronectin into extracellular matrix. PMID:3155749

  6. NRGsuite: a PyMOL plugin to perform docking simulations in real time using FlexAID

    PubMed Central

    Gaudreault, Francis; Morency, Louis-Philippe; Najmanovich, Rafael J.

    2015-01-01

    Ligand protein docking simulations play a fundamental role in understanding molecular recognition. Herein we introduce the NRGsuite, a PyMOL plugin that permits the detection of surface cavities in proteins, their refinements, calculation of volume and use, individually or jointly, as target binding-sites for docking simulations with FlexAID. The NRGsuite offers the users control over a large number of important parameters in docking simulations including the assignment of flexible side-chains and definition of geometric constraints. Furthermore, the NRGsuite permits the visualization of the docking simulation in real time. The NRGsuite give access to powerful docking simulations that can be used in structure-guided drug design as well as an educational tool. The NRGsuite is implemented in Python and C/C++ with an easy to use package installer. The NRGsuite is available for Windows, Linux and MacOS. Availability and implementation: http://bcb.med.usherbrooke.ca/flexaid. Contact: rafael.najmanovich@usherbroke.ca Supplementary information: Supplementary data are available at Bioinformatics online. PMID:26249810

  7. Transferability of cucumber microsatellite markers used for phylogenetic analysis and population structure study in bottle gourd (Lagenaria siceraria (Mol.) Standl.).

    PubMed

    Bhawna; Abdin, M Z; Arya, L; Verma, M

    2015-02-01

    Improved breeding for developing fruit quality in bottle gourd (Lagenaria siceraria (Mol.) Standl.) necessitates knowledge regarding its genetic diversity. To achieve this, a set of 108 locus-specific SSR markers has been developed in bottle gourd by cross-species transferability from 995 mapped Cucumis sativus SSR markers. During screening, 280 primer pairs amplified in the bottle gourd germplasm, which were further evaluated in a diverse set of 42 lines, resulting in 19 polymorphic, 89 monomorphic, 15 with multiple bands, and the rest 157 showed no or very non-specific amplification. The 19 polymorphic primer pairs produced a total of 54 alleles. Gene diversity, Shannon's information index, and Nei's coefficient of differentiation were calculated suggesting a moderate genetic variation at the species level. A model-based population structure analysis divided these germplasm into two subpopulations. This marker set will be applicable for evaluating the genetic structure for association mapping, DNA fingerprinting, and mounting linkage maps and will be a practical tool set for further genetics. This study provides one of the first quantitative views of population genetic variation in bottle gourd.

  8. Prediction of HIV-1 protease inhibitor resistance by Molecular Modeling Protocols (MMPs) using GenMol software.

    PubMed

    Pèpe, G; Courcambeck, J; Perbost, R; Jouanna, P; Halfon, P

    2008-11-01

    This paper investigates the contribution of Molecular Modeling to (i) predict and (ii) understand more fundamentally HIV drug resistance. Based on a new automated GenMol module, these goals are approached by Molecular Modeling Protocols (MMPs), respectively, (i) the Molecular Modeling Phenotype Protocol (MMPP) and (ii) the Molecular Modeling Phenotype-Genotype Protocol (MMGPP). Section 2 recalls clinical practice with a reference case study and Section 3 presents atomistic simulation tools. Section 4 is the heart of the paper. In Section 4.1, MMPP drug resistance prediction is based on correlations between fold resistances versus binding energies on 2959 HIV-1 complexes with 6 protease inhibitors. Based on a drug sensitivity twofold criterion, modeling prediction is able to replace long and costly phenotype tests. In Section 4.2, MMGPP enlightens drug resistance by investigating steric and energetic residues/inhibitor interaction. Section 5 gives a synthesis on modeling contribution to drug resistance prediction. In conclusion, the most promising trend consists of MMP automats that are able to suggest a real time diagnosis taking into account the history of each patient, to enrich databases and to develop therapy strategy and new drugs.

  9. Catechin-based procyanidins from Peumus boldus Mol. aqueous extract inhibit Helicobacter pylori urease and adherence to adenocarcinoma gastric cells.

    PubMed

    Pastene, Edgar; Parada, Víctor; Avello, Marcia; Ruiz, Antonieta; García, Apolinaria

    2014-11-01

    In this work, the anti-Helicobacter pylori effect of an aqueous extract from dried leaves of Peumus boldus Mol. (Monimiaceae) was evaluated. This extract displayed high inhibitory activity against H. pylori urease. Therefore, in order to clarify the type of substances responsible for such effect, a bioassay-guided fractionation strategy was carried out. The active compounds in the fractions were characterized through different chromatographic methods (RP-HPLC; HILIC-HPLC). The fraction named F5 (mDP = 7.8) from aqueous extract was the most active against H. pylori urease with an IC50  = 15.9 µg gallic acid equivalents (GAE)/mL. HPLC analysis evidenced that F5 was composed mainly by catechin-derived proanthocyanidins (LC-MS and phloroglucinolysis). The anti-adherent effect of boldo was assessed by co-culture of H. pylori and AGS cells. Both the aqueous extract and F5 showed an anti-adherent effect in a concentration-dependent manner. An 89.3% of inhibition was reached at 2.0 mg GAE/mL of boldo extract. In conjunction, our results suggest that boldo extract has a potent anti-urease activity and anti-adherent effect against H. pylori, properties directly linked with the presence of catechin-derived proanthocyanidins. Copyright © 2014 John Wiley & Sons, Ltd.

  10. Effect of high-pressure torsion deformation on surface properties and biocompatibility of Ti-50.9 mol. %Ni alloys.

    PubMed

    Awang Shri, Dayangku Noorfazidah; Tsuchiya, Koichi; Yamamoto, Akiko

    2014-06-01

    Ti-50.9 mol. %Ni was subjected to high-pressure torsion (HPT) deformation for different number of rotations (N) of 0.25, 0.5, 1, 5, and 10. The structural changes induced by HPT were analyzed using x-ray diffractometer (XRD). The surfaces of the samples before and after cell culture were characterized using x-ray photoelectron spectroscopy (XPS). The biocompatibility of the samples was evaluated based on a colony formation assay, nickel ion release, and protein adsorption behavior. XRD analysis revealed the occurrence of grain refinement, phase transformation, and amorphization in the TiNi samples by HPT deformation due to high dislocation density. The changes in chemical composition and thickness of the passive film formed on the surface observed in XPS analysis reveals improvement in the stability of the passive film by HPT deformation. The microstructural change due to the deformation was found to influence the biocompatibility behaviors of TiNi. Plating efficiency and protein adsorption were found to be higher when the samples are in stress-induced martensitic or amorphous state. HPT deformation was found to alter the surface behavior of the TiNi, which effectively reduced the Ni ion release and improved its biocompatibility.

  11. Détermination assistée par ordinateur de la structure des molécules organiques

    NASA Astrophysics Data System (ADS)

    Nuzillard, J.-M.

    1998-02-01

    Nuclear Magnetic Resonance spectroscopy offers the unique possibility of accessing proximity relationships between atoms by means of chemical shift correlation experiments. Structure determination of small molecules has become thus much simpler. Computer programs can use directly correlation information for structure analysis. The use and operation mechanism of such a program, LSD (Logic for Structure Determination) are presented. The example compound is gibberellic acid, a natural product. La spectroscopie de Résonance Magnétique Nucléaire offre un moyen unique de déterminer des relations de proximité entre atomes par le biais des expériences de corrélation. L'analyse structurale de petites molécules organiques s'en trouve extrêmement facilitée. Des programmes informatiques peuvent utiliser directement les informations de corrélation pour déduire des structures. Le fonctionnement et l'usage d'un tel programme, LSD (Logic for Structure Determination), sont détaillés sur un exemple, l'acide gibberellique.

  12. MOL-D: A Collisional Database and Web Service within the Virtual Atomic and Molecular Data Center

    NASA Astrophysics Data System (ADS)

    Vujčič, V.; Jevremović, D.; Mihajlov, A. A.; Ignjatović, Lj. M.; Srećković, V. A.; Dimitrijević, M. S.; Malović, M.

    2015-12-01

    MOL-D database is a collection of cross-sections and rate coefficients for specific collisional processes and a web service within the Serbian Virtual Observatory (SerVO) and the Virtual Atomic and Molecular Data Center (VAMDC). This database contains photo-dissociation cross-sections for the individual ro-vibrational states of the diatomic molecular ions and rate coefficients for the atom-Rydberg atom chemi-ionization and inverse electron-ion-atom chemi-recombination processes. At the moment it contains data for photodissociation cross-sections of hydrogen H2+ and helium He2+ molecular ions and the corresponding averaged thermal photodissociation cross-sections. The ro-vibrational energy states and the corresponding dipole matrix elements are provided as well. Hydrogen and helium molecular ion data are important for calculation of solar and stellar atmosphere models and for radiative transport, as well as for kinetics of other astrophysical and laboratory plasma (i.e. early Universe).

  13. Structural and property changes in poly (vinylidene fluoride trifluoroethylene) 70/30 mol % copolymer induced by proton irradiation

    NASA Astrophysics Data System (ADS)

    Lau, S. T.; Chan, H. L. W.; Choy, C. L.

    2005-02-01

    Poly(vinylidene fluoride trifluoroethylene) 70/30 mol % copolymer has been irradiated with 3 MeV protons at doses ranging from 43 to 200 Mrad. The effects of irradiation on the polarization hysteresis, dielectric properties, lattice spacing, phase transition behavior and electric-field-induced strain have been studied. The irradiated copolymer exhibits the characteristic behavior of a relaxor ferroelectric, including frequency dispersion of the dielectric constant, which follows the Vogel Fulcher rule. These results indicate that the proton irradiation breaks up the coherent polarization domains in the copolymer into nano-sized regions, thereby converting the copolymer to a relaxor ferroelectric. X-ray diffraction measurements show that the nano-sized regions are in the non-polar phase. Since the lattice spacing of the non-polar phase is substantially different from that of the polar phase, the local phase transformation between these two phases induced by an external electric field gives rise to a large lattice strain and hence a giant electrostrictive response.

  14. Mediterranean savanna of Acacia caven (Mol) is still a sink of CO2 in spite of severe hydrological drought conditions

    NASA Astrophysics Data System (ADS)

    Bravo-Martínez, F.; Meza, F. J.

    2012-12-01

    An eddy covariance tower was set up to monitor net ecosystem exchange (NEE) on a mediterranean shrubland of Acacia caven (Mol) in October 2010. This ecosystem (commonly referred as "espinal") is one of the most abundant land covers of Chile's central valley (2.000.000 ha). The last two years (2010-2011) were characterized by the occurrence of a severe drought (rainfall deficit 56%) and a small increase in temperature evaluated using a climatic change index (Peterson, 2005). We also detected a strong reduction in vegetation index during this period (evaluated using MODIS imagery). The historical analysis of the enhanced vegetation index (EVI) and leaf area index (LAI) showed that water status of the acacia savanna were at a minimum during this period (record of 14 years of data). The annual balance of NEE of 2011 was -54gC m-2 y-1, which means that the espinal is a sink of atmospheric CO2 notwithstanding the many stressors on photosynthesis. Monthly analysis of NEE shows the strong dependence of ecosystem fluxes on phenological state. Maximum rates of assimilation are a consequence of grassland activity, whereas secondary picks during the year (late spring and early autumn) are attributed to the semideciduos leaf of A. caven. Climatic conditions during the study season, confirm the tremendous plasticity of Acacia caven and its role as a colonizer of degraded sclerophyll forest because it adaptation to water and thermal stress.

  15. MolShaCS: a free and open source tool for ligand similarity identification based on Gaussian descriptors.

    PubMed

    Vaz de Lima, Luis Antônio C; Nascimento, Alessandro S

    2013-01-01

    Molecular similarity evaluation is an important step in most drug development strategies, since molecular similarity is usually related to functional similarity. Here, we developed a method based on the Gaussian description of molecular shape and charge distribution for molecular similarity identification. The method was evaluated using the Directory of Useful Decoys (DUD) and a retrospective test. Enrichment factors computed for DUD targets showed that the proposed method performs very well in recognizing molecules with similar physicochemical properties and dissimilar topologies, reaching an average AUC of 0.63 and enrichment factor of 10 at 0.5% of decoys. A retrospective test also showed that nine mineralocorticoid ligands were ranked among the top ten molecules in a search of a database of approved drugs for molecules similar to aldosterone. Altogether, these data show that the Gaussian-based description of molecular shape and charge distribution implemented in the program MolShaCS is an efficient method for molecular similarity identification. The program is publicly available at the address http://www.ifsc.usp.br/biotechmol.

  16. Mutations in the human SC4MOL gene encoding a methyl sterol oxidase cause psoriasiform dermatitis, microcephaly, and developmental delay

    PubMed Central

    He, Miao; Kratz, Lisa E.; Michel, Joshua J.; Vallejo, Abbe N.; Ferris, Laura; Kelley, Richard I.; Hoover, Jacqueline J.; Jukic, Drazen; Gibson, K. Michael; Wolfe, Lynne A.; Ramachandran, Dhanya; Zwick, Michael E.; Vockley, Jerry

    2011-01-01

    Defects in cholesterol synthesis result in a wide variety of symptoms, from neonatal lethality to the relatively mild dysmorphic features and developmental delay found in individuals with Smith-Lemli-Opitz syndrome. We report here the identification of mutations in sterol-C4-methyl oxidase–like gene (SC4MOL) as the cause of an autosomal recessive syndrome in a human patient with psoriasiform dermatitis, arthralgias, congenital cataracts, microcephaly, and developmental delay. This gene encodes a sterol-C4-methyl oxidase (SMO), which catalyzes demethylation of C4-methylsterols in the cholesterol synthesis pathway. C4-Methylsterols are meiosis-activating sterols (MASs). They exist at high concentrations in the testis and ovary and play roles in meiosis activation. In this study, we found that an accumulation of MASs in the patient led to cell overproliferation in both skin and blood. SMO deficiency also substantially altered immunocyte phenotype and in vitro function. MASs serve as ligands for liver X receptors α and β (LXRα and LXRβ), which are important in regulating not only lipid transport in the epidermis, but also innate and adaptive immunity. Deficiency of SMO represents a biochemical defect in the cholesterol synthesis pathway, the clinical spectrum of which remains to be defined. PMID:21285510

  17. ExoMol line lists - XXII. The rotation-vibration spectrum of silane up to 1200 K

    NASA Astrophysics Data System (ADS)

    Owens, A.; Yachmenev, A.; Thiel, W.; Tennyson, J.; Yurchenko, S. N.

    2017-11-01

    A variationally computed 28SiH4 rotation-vibration line list applicable for temperatures up to T = 1200 K is presented. The line list, called OY2T, considers transitions with rotational excitation up to J = 42 in the wavenumber range 0-5000 cm-1 (wavelengths λ > 2 μm). Just under 62.7 billion transitions have been calculated between 6.1 million energy levels. Rovibrational calculations have utilized a new `spectroscopic' potential energy surface determined by empirical refinement to 1452 experimentally derived energy levels up to J = 6, and a previously reported ab initio dipole moment surface. The temperature-dependent partition function of silane, the OY2T line list format, and the temperature dependence of the OY2T line list are discussed. Comparisons with the PNNL spectral library and other experimental sources indicate that the OY2T line list is robust and able to accurately reproduce weaker intensity features. The full line list is available from the ExoMol data base and the CDS data base.

  18. VizieR Online Data Catalog: ExoMol Line List XXI: Nitric Oxide (NO) (Wong+, 2017)

    NASA Astrophysics Data System (ADS)

    Wong, A.; Yurchenko, S. N.; Bernath, P.; Mueller, H. S. P.; McConkey, S.; Tennyson, J.

    2017-05-01

    The states files contain lists of rovibronic states. Each state is labelled with the total angular momentum, state degeneracy, total parity, vibrational quantum number, projection of the electronic, spin and total angular momenta. Each state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The lifetimes and Lande-g factors are also provided. The transition files t_*dat contain four columns: the reference number in the energy file of the upper state, that of the lower state, the Einstein A coefficient of the transition and the transition wavenumber. These entries are ordered by increasing frequency. The energy file and the transitions files are bzipped, and need to be extracted before use. The p_*.dat files contain the partition functions for the six isotopologues (0...5000K) tabulated in steps of 1K. The pf_param.dat contains unitless expansion parameters a_i of the partition functions extrapolated using the following form (Vidler & Tennyson, 2000, J. Chem. Phys., 113, 9766): log10(Q) = sumi ai [log10(T)]^i A sample programme to generate synthetic spectra from the ExoMol format line lists can be obtained at www.exomol.com. (19 data files).

  19. Computer experiments of aqueous solutions. V. Monte Carlo calculation on the hydrophobic interaction in 5 mol % methanol solution

    NASA Astrophysics Data System (ADS)

    Okazaki, Susumu; Touhara, Hidekazu; Nakanishi, Koichiro

    1984-07-01

    Monte Carlo calculation has been carried out for 5 mol % aqueous solution of methanol at 298.15 K and experimental density with the Metropolis scheme in NTV ensemble. The total number of molecules is 216, of which 11 are methanol. The three kinds of pair potential function used are all based on SCF MO calculations, namely, water-water interactions with MCY (Matsuoka-Clementi-Yoshimine) potential, water-methanol, and methanol-methanol interactions with those proposed by Okazaki et al. and Jorgensen. Totally 5 800 000 configurations have been generated and final 4 200 000 configurations have been used to the calculation of thermodynamic quantities and various distribution functions. It is found that the mixing is slightly exothermic which can be ascribed to the promotion of water structure around methanol rather than the formation of hydrogen bonding between water and methanol. Evidence is given for the existence of hydrophobic interaction effect and the self-association of methanol with or without one water layer in between.

  20. Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol%) with Ag nanoparticles prepared by citrate precursor

    SciTech Connect

    Ferrari, J.L.; Cebim, M.A.; Pires, A.M.; Couto dos Santos, M.A.

    2010-09-15

    Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol% Eu{sup 3+}) and Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol% Eu{sup 3+}) containing 1 mol% of Ag nanoparticles were prepared by heat treatment of a viscous resin obtained via citrate precursor. TEM and EDS analyses showed that Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol% Eu{sup 3+}) is formed by nanoparticles with an average size of 12 nm, which increases to 30 nm when Ag is present because the effect of metal induced crystallization occurs. Ag nanoparticles with a size of 9 nm dispersed in Y{sub 2}O{sub 3}:Eu{sup 3+} (5 mol% Eu{sup 3+}) were obtained and the surface plasmon effect on Ag nanoparticles was observed. The emission around 612 nm assigned to the Eu{sup 3+} ({sup 5}D{sub 0{yields}}{sup 7}F{sub 2}) transition enhanced when the Ag nanoparticles were present in the Y{sub 2}O{sub 3}:Eu{sup 3+} luminescent material. - Graphical abstract: The presence of Ag nanoparticles together Y{sub 2}O{sub 3}:Eu{sup 3+} 5 mol% phosphor showed to affect directly the optical and crystallinity of the material. Luminescence spectra show directly the effect observed.

  1. Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based Drug Design with eMolFrag.

    PubMed

    Liu, Tairan; Naderi, Misagh; Alvin, Chris; Mukhopadhyay, Supratik; Brylinski, Michal

    2017-04-24

    Constructing high-quality libraries of molecular building blocks is essential for successful fragment-based drug discovery. In this communication, we describe eMolFrag, a new open-source software to decompose organic compounds into nonredundant fragments retaining molecular connectivity information. Given a collection of molecules, eMolFrag generates a set of unique fragments comprising larger moieties, bricks, and smaller linkers connecting bricks. These building blocks can subsequently be used to construct virtual screening libraries for targeted drug discovery. The robustness and computational performance of eMolFrag is assessed against the Directory of Useful Decoys, Enhanced database conducted in serial and parallel modes with up to 16 computing cores. Further, the application of eMolFrag in de novo drug design is illustrated using the adenosine receptor. eMolFrag is implemented in Python, and it is available as stand-alone software and a web server at www.brylinski.org/emolfrag and https://github.com/liutairan/eMolFrag .

  2. Buffer Standards for pH Measurement of N-(2-Hydroxyethyl)piperazine-N'-2-ethanesulfonic Acid (HEPES) for I = 0.16 mol.kg from 5 to 55 degrees C.

    PubMed

    Roy, Rabindra N; Roy, Lakshmi N; Ashkenazi, Shahaf; Wollen, Joshua T; Dunseth, Craig D; Fuge, Michael S; Durden, Jared L; Roy, Chandra N; Hughes, Hannah M; Morris, Brett T; Cline, Kevin L

    2009-04-01

    The values of the second dissociation constant, pK(2) of N-(2-hydroxyethyl) piperazine-N'-2-ethanesulfonic acid (HEPES) have been reported at 12 temperatures over the temperature range 5 to 55 degrees C, including 37 degrees C. This paper reports the results for the pa(H) of eight isotonic saline buffer solutions with an I = 0.16 mol*kg(-1) including compositions: (a) HEPES (0.01 mol*kg(-1)) + NaHEPES (0.01 mol*kg(-1)) + NaCl (0.15 mol*kg(-1)); (b) HEPES (0.02 mol*kg(-1)) + NaHEPES (0.02 mol*kg(-1)) + NaCl (0.14 mol*kg(-1)); (c) HEPES (0.03 mol*kg(-1)) + NaHEPES (0.03 mol*kg(-1)) + NaCl (0.13 mol*kg(-1)); (d) HEPES (0.04 mol*kg(-1)) + NaHEPES (0.04 mol*kg(-1)) + NaCl (0.12 mol*kg(-1)); (e) HEPES (0.05 mol*kg(-1)) + NaHEPES (0.05 mol*kg(-1)) + NaCl (0.11 mol*kg(-1)); (f) HEPES (0.06 mol*kg(-1)) + NaHEPES (0.06 mol*kg(-1)) + NaCl (0.10 mol*kg(-1)); (g) HEPES (0.07 mol*kg(-1)) + NaHEPES (0.07 mol*kg(-1)) + NaCl (0.09 mol*kg(-1)); and (h) HEPES (0.08 mol*kg(-1)) + NaHEPES (0.08 mol*kg(-1)) + NaCl (0.08 mol*kg(-1)). Conventional pa(H) values, for all eight buffer solutions from 5 to 55 degrees C have been calculated. The operational pH values with liquid junction corrections, at 25 and 37 degrees C have been determined based on the NBS/NIST standard between the physiological phosphate standard and four buffer solutions. These are recommended as pH standards for physiological fluids in the range of pH 7.3 to 7.5 at I = 0.16 mol*kg(-1).

  3. ExoMol: Large-scale production of line lists for molecules important for modelling of planetary atmospheres

    NASA Astrophysics Data System (ADS)

    Yurchenko, S.; Tennyson, J.

    2013-09-01

    The spectral characterization of astrophysical objects cool enough to form polyatomic molecules (the atmospheres of planets, brown dwarfs, planetary discs etc.) requires a huge amount of fundamental molecular data. With a few exceptions the existing molecular line lists are not sufficiently accurate and complete. The aim of ExoMol [1] is to generate comprehensive line lists for all molecules likely to be observable in exoplanet atmospheres in the foreseeable future (see www.exomol.com for more details). We identified the following 40 species that are important sources of opacity in (exo)planets and brown dwarfs and where there is currently a lack of fundamental data on wavelength and temperature-dependent absorption: • Diatomics: AlO, AlH, BeH, CaH, C2, CrH, FeH, HF, HCl, KCl, MgH, MgO, NaH, NaCl, NiH, O2,SiO, SiH, S2, SH, TiH, TiO, VO, YO • Triatomics: C3, H2S, SO2 • Tetratomics: H2CO, H2CS, HCCH, HOOH, PH3,SO3 • Pentatomics: CH4, HNO3 • Larger molecules: C2H4, C2H6, C3H8, P2H2, P2H4 The production of comprehensive and very large rotation-vibration and rotation-vibration-electronic line lists requires a mixture of first principles quantum mechanical methods and empirical tuning based on laboratory spectroscopic data and makes extensive use of state-of-the-art computing. These and other aspects of molecular line lists, their production and astrophysical applications will be discussed. The contribution will make specific reference to molecules for which line lists have recently been completed or are nearing completion: phosphine, hydrogen sulphide, hydrogen peroxide, methane, formaldehyde, nitric acid as well as to a number of diatomic molecules of astrophysical importance, see Fig. 1.

  4. Capteur de CO{2} à fibres optiques par absorption moléculaire à 4,3 μm

    NASA Astrophysics Data System (ADS)

    Bendamardji, S.; Alayli, Y.; Huard, S.

    1996-04-01

    This paper describes a remote optical fibre sensor for the carbon dioxide detection by molecular absorption in the near infrared (4.3 μm) corresponding to fundamental mode ν3. To overcome the problem of the strong attenuation signal of optical fibre in the near infrared, we have used the opto-suppling technique which changes the working wavelength from 4.3 μm to 860 nm and permits the use of standard optical fibre 50/125. The simulation of absorption has been obtained by original modelisation of the absorption spectrum and the establishment of the calibration curves takes to the sensor to detect a partial pressures greater than 100 μbar with a minimal error margin of 100 μbar, which is acceptable considering the future use of the device. The sensor has been designed to monitor the CO{2} rate in enriched greenhouses. Cet article décrit un capteur à fibres optiques de gaz carbonique par absorption moléculaire dans l'infrarouge moyen (4,3 μm) correspondant au mode fondamental ν3. La liaison entre le site de mesure et le site de contrôle est assurée par un fibre optique standard 50/125 après une transposition de longueur d'onde de 4,3 μm à 860 nm par opto-alimentation. La simulation de l'absorption a été obtenue par modélisation originale du spectre d'absorption et l'établissement des courbes d'étalonnage prévoit une marge d'erreur minimale de 100 μbar, ce qui est suffisant pour l'application du dispositif à la régulation de taux CO{2} dans les serres agricoles enrichies par de gaz.

  5. MASSIVE STAR FORMATION, OUTFLOWS, AND ANOMALOUS H{sub 2} EMISSION IN Mol 121 (IRAS 20188+3928)

    SciTech Connect

    Wolf-Chase, Grace; Arvidsson, Kim; Smutko, Michael; Sherman, Reid

    2013-01-10

    We have discovered 12 new molecular hydrogen emission-line objects (MHOs) in the vicinity of the candidate massive young stellar object Mol 121, in addition to five that were previously known. H{sub 2} 2.12 {mu}m/H{sub 2} 2.25 {mu}m flux ratios indicate another region dominated by fluorescence from a photodissociation region, and one region that displays an anomalously low H{sub 2} 2.12 {mu}m/H{sub 2} 2.25 {mu}m flux ratio (<1) and coincides with a previously reported deeply embedded source (DES). Continuum observations at 3 mm reveal five dense cores; the brightest core is coincident with the DES. The next brightest cores are both associated with centimeter continuum emission. One of these is coincident with the IRAS source; the other lies at the centroid of a compact outflow defined by bipolar MHOs. The brighter of these bipolar MHOs exhibits [Fe II] emission and both MHOs are associated with CH{sub 3}OH maser emission observed at 95 GHz and 44 GHz. Masses and column densities of all five cores are consistent with theoretical predictions for massive star formation. Although it is impossible to associate all MHOs with driving sources in this region, it is evident that there are several outflows along different position angles, and some unambiguous associations can be made. We discuss implications of observed H{sub 2} 2.12 {mu}m/H{sub 2} 2.25 {mu}m and [Fe II] 1.64 {mu}m/H{sub 2} 2.12 {mu}m flux ratios and compare the estimated total H{sub 2} luminosity with the bolometric luminosity of the region. We conclude that the outflows are driven by massive young stellar objects embedded in cores that are likely to be in different evolutionary stages.

  6. Sapindus saponaria var. drummondii (Hook. & Arn.) L. Benson: western soapberry

    Treesearch

    Ralph A. Read; John C. Zasada

    2008-01-01

    Western soapberry grows on clay soils and on dry limestone uplands from southwestern Missouri to Louisiana, and westward through Oklahoma and Texas to southern Colorado, New Mexico, southern Arizona, and northern Mexico. It is used as an indicator species for riparian habitats in parts of the southwestern United States (Tirmenstein 1990). The soapberry family comprises...

  7. Poly (3-hydroxybutyrate-co-15 mol% 3hydroxyhexanoate)/ZnO nanocomposites by solvent casting method: a study of optical, surface, and thermal properties

    NASA Astrophysics Data System (ADS)

    Vishnu Chandar, J.; Shanmugan, S.; Mutharasu, D.; Azlan, A. A.

    2017-01-01

    Biopolymer nanocomposites are gaining interest due to their biodegradable and biocompatible nature, with exceptional properties which are superior to those of pure polymer and that can be used as a replacement for petroleum-based plastics. Pure poly (3-hydroxybutyrate-co-15 mol% 3hydroxyhexanoate) [P(3HB-co-15 mol% 3HHx)] and ZnO nanoparticles (NPs) reinforced P(3HB-co-15 mol% 3HHx) composite films were prepared and their morphological, optical, and thermal analyses were carried out to study the effect of ZnO NPs on P(3HB-co-15 mol% 3HHx) copolymer. From optical analysis, a strong absorbance peak at ˜358 nm with high intensity for 5%ZnO NPs reinforced P(3HB-co-15 mol% 3HHx) composite sample was observed. Nano-sized particles and their increased trend with increased ZnO NPs concentration were confirmed by UV-Vis spectral analysis. In addition to that, ZnO NPs reduced the reflectance behaviour of P(3HB-co-15 mol% 3HHx) copolymer in the UV region. Field emission scanning electron microscopy analysis evidenced that the pore numbers and their size in the composite matrix was decreased with increased ZnO NPs concentration. Improved thermal stability and melting temperature of the copolymer matrix was confirmed by thermogravimetric analysis and differential scanning calorimetry analysis, respectively. ZnO NPs acted as a retarding agent and showed a low degree of crystallinity (X c ) and enthalpy of melting (ΔH M ). From these observations, ZnO NPs reinforced P(3HB-co-15 mol% 3HHx) composites can be integrated with suitable resin and can be used as an LED encapsulant to block UV rays. They can also be used as a UV blocking coating material in the glass, plastic, and textile industries, for NIR shielding and food packaging applications.

  8. Relaxation magnétique nucléaire du carbone-13 et dynamique des molécules de chlorpromazine associées en solution aqueuse

    NASA Astrophysics Data System (ADS)

    Compère, S.; Thévand, A.

    1998-02-01

    13C relaxation times and heteronuclear NOE enhancements have been measured for chlorpromazine hydrochloride salt in chloroform and water. The dipolar contribution to 13C ^1H spin systems relaxation rates were extracted and allowed us to characterize the molecular reorientation in the two solvents. The correlation times are on either side of “T1 minimum". The values agree with the size of the molecule and show an association by stacking of 11 monomeric entities. Les temps de relaxation des 13C et les accroissements par effet Overhauser 1Hto13C ont été mesurés parallèlement sur la molécule de chlorhydrate de chlorpromazine non associée dans le chloroforme et auto-associée dans l'eau. L'extraction de la contribution dipolaire aux constantes de vitesse de relaxation des systèmes 13C 1H de la molécule a permis de caractériser la réorientation de la molécule dans les deux cas. Les temps de corrélation obtenus qui se situent de part et d'autre du “T1 minimum" sont en accord avec la taille de la molécule isolée et montrent que l'agrégat est formé par empilement de 11 molécules.

  9. Dopant occupancy and UV-VIS-NIR spectroscopy of Mg (0, 4, 5 and 6 mol.%):Dy:LiNbO3 crystal

    NASA Astrophysics Data System (ADS)

    Dai, Li; Liu, Chunrui; Han, Xianbo; Wang, Luping; Tan, Chao; Yan, Zhehua; Xu, Yuheng

    2017-09-01

    A series of Dy:LiNbO3 crystals with x mol.% Mg2+ ions (x =0, 4, 5 and 6 mol.%) were grown by the Czochralski method. The effective segregation coefficient of Mg2+ and Dy3+ ions was studied by the inductively coupled plasma-atomic emission spectrometry (ICP-AES). UV-VIS-NIR absorption spectra and Judd-Ofelt theory were used to investigate their spectroscopic properties. J-O intensity parameters (Ω2 = 7.53 × 10‑20cm2, Ω4 = 6.98 × 10‑20cm2, and Ω6 = 3.09 × 10‑20cm2) and larger spectroscopic quality factor (X = 2.26) for Mg:(6 mol.%)Dy:LiNbO3 crystals were obtained.

  10. BetaMol: A Molecular Modeling, Analysis and Visualization Software Based on the Beta-Complex and the Quasi-Triangulation

    NASA Astrophysics Data System (ADS)

    Cho, Youngsong; Kim, Jae-Kwan; Ryu, Joonghyun; Won, Chung-In; Kim, Chong-Min; Kim, Donguk; Kim, Deok-Soo

    Molecular shape is one of the most critical factors that determines molecular function. Therefore, it is frequently desirable to understand geometric characteristics of a molecule more precisely and efficiently. In this paper, we introduce the BetaMol, a molecular modeling, analysis, and visualization software based on the recent theory of the beta-complex and the quasi-triangulation that are derived from the Voronoi diagram of three-dimensional spherical atoms. The powerful features of the BetaMol are solely based on a unified, single framework of the mathematically rigorous and computationally efficient beta-complex theory. The BetaMol is implemented in the standard C++ language with OpenGL graphics library and freely available at Voronoi Diagram Research Center web site (http://voronoi.hanyang.ac.kr).

  11. Thermal conductivity of ZrO2-4mol%Y2O3 thin coatings by pulsed thermal imaging method

    SciTech Connect

    Jang, Byung-Koog; Sun, Jiangang; Kim, Seongwon; Oh, Yoon-Suk; Lee, Sung-Min; Kim, Hyung-Tae

    2015-12-01

    Thin ZrO2-4mol% Y2O3 coatings were deposited onto ZrO2 substrates by electron beam-physical vapor deposition. The coated samples revealed a feather-like columnar microstructure. The main phase of the ZrO2-4mol% Y2O3 coatings was the tetragonal phase. To evaluate the influence of the coating’s thickness on the thermal conductivity of thin ZrO2-4mol% Y2O3 coatings, the pulsed thermal imaging method was employed to obtain the thermal conductivity of the coating layer in the two-layer (coating and substrate) samples with thickness between 56 and 337 micrometers. The thermal conductivity of the coating layer was successfully evaluated and compared well with those obtained by the laser flash method for similar coatings. The thermal conductivity of coatings shows an increasing tendency with an increase in the coating’s thickness.

  12. Conformational space exploration of Met- and Leu-enkephalin using the MOLS method, molecular dynamics, and Monte Carlo simulation--a comparative study.

    PubMed

    Ramya, L; Gautham, N

    2012-03-01

    We report here a comparative study of the molecular conformational energy landscape generated using the mutually orthogonal Latin squares (MOLS) method, molecular dynamics (MD), and Monte Carlo (MC) simulation. The MOLS method, as described earlier from our laboratory, uses an experimental design technique to rapidly and exhaustively sample the low energy conformations of a molecule. MD and MC simulations have been used to perform similar tasks. In the comparison reported here, the three methods were applied to a pair of neuropeptides, namely Met- and Leu-enkephalin. A set of 1500 conformations of these enkephalins were generated using these methods with CHARMM22 force field, and the resulting samples were analyzed to determine the extent and nature of coverage of the conformational space. The results indicate that the MOLS method samples a larger number of possible conformations and identifies conformations closer to the experimental structures than the MD and MC simulations. Copyright © 2011 Wiley Periodicals, Inc.

  13. Evaluation of MolYsis™ Complete5 DNA Extraction Method for Detecting Staphylococcus aureus DNA from Whole Blood in a Sepsis Model Using PCR/Pyrosequencing

    PubMed Central

    McCann, Chase D.; Jordan, Jeanne A.

    2014-01-01

    Bacterial bloodstream infections (BSI) and ensuing sepsis are important causes of morbidity and mortality. Early diagnosis and rapid treatment with appropriate antibiotics are vital for improving outcome. Nucleic acid amplification of bacteria directly from whole blood has the potential of providing a faster means of diagnosing BSI than automated blood culture. However, effective DNA extraction of commonly low levels of bacterial target from whole blood is critical for this approach to be successful. This study compared the Molzyme MolYsis™ Complete5 DNA extraction method to a previously described organic bead-based method for use with whole blood. A well-characterized S. aureus-induced pneumonia model of sepsis in canines was used to provide clinically relevant whole blood samples. DNA extracts were assessed for purity and concentration and analyzed for bacterial rRNA gene targets using PCR and sequence-based identification. Both extraction methods yielded relatively pure DNA with median A260/280 absorbance ratios of 1.71 (MolYsis™) and 1.97 (bead-based). The organic bead-based extraction method yielded significantly higher average DNA concentrations (P <0.05) at each time point throughout the experiment, closely correlating with changes observed in white blood cell (WBC) concentrations during this same time period, while DNA concentrations of the MolYsis™ extracts closely mirrored quantitative blood culture results. Overall, S. aureus DNA was detected from whole blood samples in 70.7% (58/82) of MolYsis™ DNA extracts, and in 59.8% (49/82) of organic bead-based extracts, with peak detection rates seen at 48 h for both MolYsis™ (87.0%) and organic bead-based (82.6%) methods. In summary, the MolYsis™ Complete5 DNA extraction kit proved to be the more effective method for isolating bacterial DNA directly from extracts made from whole blood. PMID:24503182

  14. Evaluation of MolYsis™ Complete5 DNA extraction method for detecting Staphylococcus aureus DNA from whole blood in a sepsis model using PCR/pyrosequencing.

    PubMed

    McCann, Chase D; Jordan, Jeanne A

    2014-04-01

    Bacterial bloodstream infections (BSI) and ensuing sepsis are important causes of morbidity and mortality. Early diagnosis and rapid treatment with appropriate antibiotics are vital for improving outcome. Nucleic acid amplification of bacteria directly from whole blood has the potential of providing a faster means of diagnosing BSI than automated blood culture. However, effective DNA extraction of commonly low levels of bacterial target from whole blood is critical for this approach to be successful. This study compared the Molzyme MolYsis™ Complete5 DNA extraction method to a previously described organic bead-based method for use with whole blood. A well-characterized Staphylococcus aureus-induced pneumonia model of sepsis in canines was used to provide clinically relevant whole blood samples. DNA extracts were assessed for purity and concentration and analyzed for bacterial rRNA gene targets using PCR and sequence-based identification. Both extraction methods yielded relatively pure DNA with median A260/280 absorbance ratios of 1.71 (MolYsis™) and 1.97 (bead-based). The organic bead-based extraction method yielded significantly higher average DNA concentrations (P<0.05) at each time point throughout the experiment, closely correlating with changes observed in white blood cell (WBC) concentrations during this same time period, while DNA concentrations of the MolYsis™ extracts closely mirrored quantitative blood culture results. Overall, S. aureus DNA was detected from whole blood samples in 70.7% (58/82) of MolYsis™ DNA extracts, and in 59.8% (49/82) of organic bead-based extracts, with peak detection rates seen at 48h for both MolYsis™ (87.0%) and organic bead-based (82.6%) methods. In summary, the MolYsis™ Complete5 DNA extraction kit proved to be the more effective method for isolating bacterial DNA directly from extracts made from whole blood.

  15. EPR Spectroscopy of MolB2C2-A Reveals Mechanism of Transport for a Bacterial Type II Molybdate Importer*♦

    PubMed Central

    Rice, Austin J.; Alvarez, Frances J. D.; Schultz, Kathryn M.; Klug, Candice S.; Davidson, Amy L.; Pinkett, Heather W.

    2013-01-01

    In bacteria, ATP-binding cassette (ABC) transporters are vital for the uptake of nutrients and cofactors. Based on differences in structure and activity, ABC importers are divided into two types. Type I transporters have been well studied and employ a tightly regulated alternating access mechanism. Less is known about Type II importers, but much of what we do know has been observed in studies of the vitamin B12 importer BtuC2D2. MolB2C2 (formally known as HI1470/71) is also a Type II importer, but its substrate, molybdate, is ∼10-fold smaller than vitamin B12. To understand mechanistic differences among Type II importers, we focused our studies on MolBC, for which alternative conformations may be required to transport its relatively small substrate. To investigate the mechanism of MolBC, we employed disulfide cross-linking and EPR spectroscopy. From these studies, we found that nucleotide binding is coupled to a conformational shift at the periplasmic gate. Unlike the larger conformational changes in BtuCD-F, this shift in MolBC-A is akin to unlocking a swinging door: allowing just enough space for molybdate to slip into the cell. The lower cytoplasmic gate, identified in BtuCD-F as “gate I,” remains open throughout the MolBC-A mechanism, and cytoplasmic gate II closes in the presence of nucleotide. Combining our results, we propose a peristaltic mechanism for MolBC-A, which gives new insight in the transport of small substrates by a Type II importer. PMID:23709218

  16. Crystal structure of a 2:1 piroxicam-gentisic acid co-crystal featuring neutral and zwitterionic piroxicam mol-ecules.

    PubMed

    Horstman, Elizabeth M; Bertke, Jeffery A; Woods, Toby J; Kenis, Paul J A

    2016-12-01

    A new 2:1 co-crystal of piroxicam and gentisic acid [systematic name: 4-hy-droxy-1,1-dioxo-N-(pyridin-2-yl)-2H-1λ(6),2-benzo-thia-zine-3-carboxamide-2-(4-oxido-1,1-dioxo-2H-1λ(6),2-benzo-thia-zine-3-amido)-pyridin-1-ium-2,5-di-hydroxy-benzoic acid, 2C15H13N3O4S·C7H6O4] has been synthesized using a microfluidic platform and initially identified using Raman spectroscopy. In the co-crystal, one piroxicam mol-ecule is in its neutral form and an intra-molecular O-H⋯O hydrogen bond is observed. The other piroxicam mol-ecule is zwitterionic (proton transfer from the OH group to the pyridine N atom) and two intra-molecular N-H⋯O hydrogen bonds occur. The gentisic acid mol-ecule shows whole-mol-ecule disorder over two sets of sites in a 0.809 (2):0.191 (2) ratio. In the crystal, extensive hydrogen bonding between the components forms layers propagating in the ab plane.

  17. Temperature-dependent phase-matching properties of 1.3mol% MgO doped stoichiometric LiNbO3

    NASA Astrophysics Data System (ADS)

    Mizuno, Takuma; Matsuda, Daisuke; Umemura, Nobuhiro

    2015-02-01

    This paper reports the temperature-dependent phase-matching properties of 1.3mol% MgO doped stoichiometric LiNbO3 (1.3mol%MgO:SLN) together with the new Sellmeier equations, which reproduce well our experimental results for the birefringent phase-matching data for second-harmonic generation (SHG) and sum-frequency generation (SFG) in the 0.41-2.03μm range. It was found that a set of our index formula are useful for predicting the temperature-dependent phase-matching conditions of 1.3mol%MgO:SLN coupled with the thermo-optic dispersion formula for a 5mol% MgO doped congruent LiNbO3 (MgO:CLN) published in our papers. In addition, the temperature-tuned 90° phase-matched SHG and SFG in the undoped stoichiometric LiNbO3 fabricated by vapor transport equilibration (VTE:SLN) are also presented.

  18. Electrophysical characteristics of nonlinear resistors based on polymer-CuInSe2 + 10 mol % MnSe solid solution composite

    NASA Astrophysics Data System (ADS)

    Gasanli, Sh. M.; Samedova, U. F.

    2013-10-01

    The current-voltage characteristic and the resistivity of composite resistors (varistors) made of nonpolar propylene and CuInSe2 (chalcopyrite) + 10 mol % MnSe solid solution are studied. It is found that the amount of the composite's constituents influences both the current-voltage characteristic and the resistivity.

  19. Crystal structure of a 2:1 piroxicam–gentisic acid co-crystal featuring neutral and zwitterionic piroxicam mol­ecules

    PubMed Central

    Horstman, Elizabeth M.; Bertke, Jeffery A.; Woods, Toby J.; Kenis, Paul J. A.

    2016-01-01

    A new 2:1 co-crystal of piroxicam and gentisic acid [systematic name: 4-hy­droxy-1,1-dioxo-N-(pyridin-2-yl)-2H-1λ6,2-benzo­thia­zine-3-carboxamide–2-(4-oxido-1,1-dioxo-2H-1λ6,2-benzo­thia­zine-3-amido)­pyridin-1-ium–2,5-di­hydroxy­benzoic acid, 2C15H13N3O4S·C7H6O4] has been synthesized using a microfluidic platform and initially identified using Raman spectroscopy. In the co-crystal, one piroxicam mol­ecule is in its neutral form and an intra­molecular O—H⋯O hydrogen bond is observed. The other piroxicam mol­ecule is zwitterionic (proton transfer from the OH group to the pyridine N atom) and two intra­molecular N—H⋯O hydrogen bonds occur. The gentisic acid mol­ecule shows whole-mol­ecule disorder over two sets of sites in a 0.809 (2):0.191 (2) ratio. In the crystal, extensive hydrogen bonding between the components forms layers propagating in the ab plane. PMID:27980814

  20. RD2-MolPack-Chim3, a Packaging Cell Line for Stable Production of Lentiviral Vectors for Anti-HIV Gene Therapy

    PubMed Central

    Stornaiuolo, Anna; Piovani, Bianca Maria; Bossi, Sergio; Zucchelli, Eleonora; Corna, Stefano; Salvatori, Francesca; Mavilio, Fulvio; Bordignon, Claudio; Rizzardi, Gian Paolo

    2013-01-01

    Abstract Over the last two decades, several attempts to generate packaging cells for lentiviral vectors (LV) have been made. Despite different technologies, no packaging clone is currently employed in clinical trials. We developed a new strategy for LV stable production based on the HEK-293T progenitor cells; the sequential insertion of the viral genes by integrating vectors; the constitutive expression of the viral components; and the RD114-TR envelope pseudotyping. We generated the intermediate clone PK-7 expressing constitutively gag/pol and rev genes and, by adding tat and rd114-tr genes, the stable packaging cell line RD2-MolPack, which can produce LV carrying any transfer vector (TV). Finally, we obtained the RD2-MolPack-Chim3 producer clone by transducing RD2-MolPack cells with the TV expressing the anti-HIV transgene Chim3. Remarkably, RD114-TR pseudovirions have much higher potency when produced by stable compared with transient technology. Most importantly, comparable transduction efficiency in hematopoietic stem cells (HSC) is obtained with 2-logs less physical particles respect to VSV-G pseudovirions produced by transient transfection. Altogether, RD2-MolPack technology should be considered a valid option for large-scale production of LV to be used in gene therapy protocols employing HSC, resulting in the possibility of downsizing the manufacturing scale by about 10-fold in respect to transient technology. PMID:23767932

  1. RD-MolPack technology for the constitutive production of self-inactivating lentiviral vectors pseudotyped with the nontoxic RD114-TR envelope

    PubMed Central

    Marin, Virna; Stornaiuolo, Anna; Piovan, Claudia; Corna, Stefano; Bossi, Sergio; Pema, Monika; Giuliani, Erica; Scavullo, Cinzia; Zucchelli, Eleonora; Bordignon, Claudio; Rizzardi, Gian Paolo; Bovolenta, Chiara

    2016-01-01

    To date, gene therapy with transiently derived lentivectors has been very successful to cure rare infant genetic diseases. However, transient manufacturing is unfeasible to treat adult malignancies because large vector lots are required. By contrast, stable manufacturing is the best option for high-incidence diseases since it reduces the production cost, which is the major current limitation to scale up the transient methods. We have previously developed the proprietary RD2-MolPack technology for the stable production of second-generation lentivectors, based on the RD114-TR envelope. Of note, opposite to vesicular stomatitis virus glycoprotein (VSV-G) envelope, RD114-TR does not need inducible expression thanks to lack of toxicity. Here, we present the construction of RD2- and RD3-MolPack cells for the production of self-inactivating lentivectors expressing green fluorescent protein (GFP) as a proof-of-concept of the feasibility and safety of this technology before its later therapeutic exploitation. We report that human T lymphocytes transduced with self-inactivating lentivectors derived from RD3-MolPack cells or with self-inactivating VSV-G pseudotyped lentivectors derived from transient transfection show identical T-cell memory differentiation phenotype and comparable transduction efficiency in all T-cell subsets. RD-MolPack technology represents, therefore, a straightforward tool to simplify and standardize lentivector manufacturing to engineer T-cells for frontline immunotherapy applications. PMID:27222840

  2. Electronic and vibrational properties of yttria-stabilised zirconia from first-principles for 10-40 mol% Y2O3

    NASA Astrophysics Data System (ADS)

    Cousland, G. P.; Cui, X. Y.; Ringer, S.; Smith, A. E.; Stampfl, A. P. J.; Stampfl, C. M.

    2014-11-01

    Density-functional theory calculations are performed to investigate the electronic and vibrational density-of-states (DOS) for a series of recently predicted stable and metastable structures of yttria-stabilised zirconia (YSZ) with yttria (Y2O3) concentrations of 14, 17 and 20 mol%. Analogous quantities are also studied for the so-called δ-phase, which forms for 40 mol% yttria, as well as for model structures with ≈10.3 mol% yttria. These calculated results, together with those for the cubic, tetragonal and monoclinic phases of ZrO2, afford a comparison of structural, electronic and vibrational properties as a function of yttria concentration. With increasing yttria content, the electronic DOS exhibit a decrease in the valence band-width (of about 2.0 eV relative to the cubic phase) and a corresponding increase of the band-gap of 0.73 eV (from cubic to 40 mol% yttria containing ZrO2). Regarding the vibrational DOS (vDOS), the addition of yttria causes the peaks in the vDOS of ZrO2 to become less distinct, reflecting the more dense occupation of states due to the larger number of atoms in each primitive cell, and to the lower symmetry. The vDOS of the various YSZ structures appear qualitatively similar with contributions from O atoms spanning the whole frequency range and cation related contributions present for frequencies < 40 - 45 meV. With increasing yttria content, more Zr atoms become seven-fold coordinated as in monoclinic ZrO2, concominantly the vDOS increasingly resembles that of m-ZrO2, but with notable contributions from Y atoms, which has a main peak at about 17 meV, similar to that of Zr atoms.

  3. Complexation of mercury(II) with 1-Phenyl-2,3-dimethylpyrazoline-5-thione in 0.1 mol/L HNO3 at 273-338 K

    NASA Astrophysics Data System (ADS)

    Beknazarova, N. S.; Shoalifov, Dzh. O.; Amindzhanov, A. A.; Safarmamadov, S. M.

    2016-12-01

    The complexation of mercury(II) with 1-phenyl-2,3-dimethylpyrazoline-5-thione is studied by means of potentiometry in 0.1 mol/L HNO3 at 273-338 K. The composition of the complexes is determined and their stepwise stability constants are calculated. A pattern is found in altering the stepwise stability constants as the temperature and number of attached 1-phenyl-2,3-dimethylpyrazoline-5-thione molecules rise.

  4. W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol(-1) Accuracy.

    PubMed

    Chan, Bun; Radom, Leo

    2015-05-12

    We have formulated the W2X and W3X-L protocols as cost-effective alternatives to W2 and W3/W4, respectively, and to supplement our previously developed set of W1X and W3X procedures. The W2X procedure provides an accurate approximation to the all-electron scalar-relativistic CCSD(T)/CBS energy, with a mean absolute deviation (MAD) of 0.6 kJ mol(-1) from benchmark energies provided by the CCSD(T) component in the W4 protocol. Such a performance is comparable to that of W2w (0.5 kJ mol(-1)) but comes at a significantly lower cost. Comparison of computational requirements shows that W2X should be applicable to systems that can be treated by the W1w method. Thus, W2X provides an accurate means for the treatment of medium-sized systems such as naphthalene. For the calculation of post-CCSD(T) effects, we propose a slight modification to the method used in our previously devised W3X procedure. Our new W3-type protocol (W3X-L) combines this new post-CCSD(T) treatment with our new W2X procedure. It has an MAD from benchmark values of 0.8 kJ mol(-1) for the W4-11 set, which is comparable to that for the computationally more demanding W3.2 method (0.6 kJ mol(-1)). However, the use of the even relatively modest post-CCSD(T) calculations in W3X-L still represents a computational bottleneck, and this currently restricts its application to systems up to the size of benzene with our current computing resources.

  5. Mol-D a Database and a Web Service within the Serbian Virtual Observatory and the Virtual Atomic and Molecular Data Centre

    NASA Astrophysics Data System (ADS)

    Srećković, Vladimir A.; Jevremović, Darko; Vujčić, Veljko; Ignjatović, Ljubinko M.; Milovanović, Nenad; Erkapić, Sanja; Dimitrijević, Milan S.

    2017-06-01

    In this contribution we report the current stage of the MOLecular Dissociation (MOL-D) database which is a web service within the Serbian virtual observatory (SerVO) and node within Virtual Atomic and Molecular Data Center (VAMDC). MOL-D is an atomic and molecular (A&M) database devoted to the modelling of stellar atmospheres, laboratory plasmas, industrial plasmas etc. The initial stage of development was done at the end of 2014, when the service for data connected with hydrogen and helium molecular ions was done. In the next stage of the development of MOL-D, we include new cross-sections and rate coefficients for processes which involve species such as XH+, where X is atom of some metal. Data are important for the exploring of the interstellar medium as well as for the early Universe chemistry and for the modeling of stellar and solar atmospheres. In this poster, we present our ongoing work and plans for the future.

  6. Estimating Survival in Patients With Lung Cancer and Brain Metastases: An Update of the Graded Prognostic Assessment for Lung Cancer Using Molecular Markers (Lung-molGPA).

    PubMed

    Sperduto, Paul W; Yang, T Jonathan; Beal, Kathryn; Pan, Hubert; Brown, Paul D; Bangdiwala, Ananta; Shanley, Ryan; Yeh, Norman; Gaspar, Laurie E; Braunstein, Steve; Sneed, Penny; Boyle, John; Kirkpatrick, John P; Mak, Kimberley S; Shih, Helen A; Engelman, Alex; Roberge, David; Arvold, Nils D; Alexander, Brian; Awad, Mark M; Contessa, Joseph; Chiang, Veronica; Hardie, John; Ma, Daniel; Lou, Emil; Sperduto, William; Mehta, Minesh P

    2017-06-01

    Lung cancer is the leading cause of cancer-related mortality in the United States and worldwide. As systemic therapies improve, patients with lung cancer live longer and thus are at increased risk for brain metastases. Understanding how prognosis varies across this heterogeneous patient population is essential to individualize care and design future clinical trials. To update the current Diagnosis-Specific Graded Prognostic Assessment (DS-GPA) for patients with non-small-cell lung cancer (NSCLC) and brain metastases. The DS-GPA is based on data from patients diagnosed between 1985 and 2005, and we set out to update it by incorporating more recently reported gene and molecular alteration data for patients with NSCLC and brain metastases. This new index is called the Lung-molGPA. This is a multi-institutional retrospective database analysis of 2186 patients diagnosed between 2006 and 2014 with NSCLC and newly diagnosed brain metastases. The multivariable analyses took place between December 2015 and May 2016, and all prognostic factors were weighted for significance by hazard ratios. Significant factors were included in the updated Lung-molGPA prognostic index. The main outcome was survival. Multiple Cox regression was used to select and weight prognostic factors in proportion to their hazard ratios. Log rank tests were used to compare adjacent classes and to compare overall survival for adenocarcinoma vs nonadenocarcinoma groups. The original DS-GPA was based on 4 factors found in 1833 patients with NSCLC and brain metastases diagnosed between 1985 and 2005: patient age, Karnofsky Performance Status, extracranial metastases, and number of brain metastases. The patients studied for the creation of the DS-GPA had a median survival of 7 months from the time of initial treatment of brain metastases. To design the updated Lung-molGPA, we analyzed data from 2186 patients from 2006 through 2014 with NSCLC and newly diagnosed brain metastases (1521 adenocarcinoma and 665

  7. Development of a 100 nmol mol(-1) propane-in-air SRM for automobile-exhaust testing for new low-emission requirements.

    PubMed

    Rhoderick, George C

    2007-04-01

    New US federal low-level automobile emission requirements, for example zero-level-emission vehicle (ZLEV), for hydrocarbons and other species, have resulted in the need by manufacturers for new certified reference materials. The new emission requirement for hydrocarbons requires the use, by automobile manufacturing testing facilities, of a 100 nmol mol(-1) propane in air gas standard. Emission-measurement instruments are required, by federal law, to be calibrated with National Institute of Standards and Technology (NIST) traceable reference materials. Because a NIST standard reference material (SRM) containing 100 nmol mol(-1) propane was not available, the US Environmental Protection Agency (EPA) and the Automobile Industry/Government Emissions Research Consortium (AIGER) requested that NIST develop such an SRM. A cylinder lot of 30 gas mixtures containing 100 nmol mol(-1) propane in air was prepared in 6-L aluminium gas cylinders by a specialty gas company and delivered to the Gas Metrology Group at NIST. Another mixture, contained in a 30-L aluminium cylinder and included in the lot, was used as a lot standard (LS). Using gas chromatography with flame-ionization detection all 30 samples were compared to the LS to obtain the average of six peak-area ratios to the LS for each sample with standard deviations of <0.31%. The average sample-to-LS ratio determinations resulted in a range of 0.9828 to 0.9888, a spread of 0.0060, which corresponds to a relative standard deviation of 0.15% of the average for all 30 samples. NIST developed its first set of five propane in air primary gravimetric standards covering a concentration range 91 to 103 nmol mol(-1) with relative uncertainties of 0.15%. This new suite of propane gravimetric standards was used to analyze and assign a concentration value to the SRM LS. On the basis of these data each SRM sample was individually certified, furnishing the desired relative expanded uncertainty of +/-0.5%. Because automobile companies

  8. Managing and delivering of 3D geo data across institutions has a web based solution - intermediate results of the project GeoMol.

    NASA Astrophysics Data System (ADS)

    Gietzel, Jan; Schaeben, Helmut; Gabriel, Paul

    2014-05-01

    The increasing relevance of geological information for policy and economy at transnational level has recently been recognized by the European Commission, who has called for harmonized information related to reserves and resources in the EU Member States. GeoMol's transnational approach responds to that, providing consistent and seamless 3D geological information of the Alpine Foreland Basins based on harmonized data and agreed methodologies. However, until recently no adequate tool existed to ensure full interoperability among the involved GSOs and to distribute the multi-dimensional information of a transnational project facing diverse data policy, data base systems and software solutions. In recent years (open) standards describing 2D spatial data have been developed and implemented in different software systems including production environments for 2D spatial data (like regular 2D-GI-Systems). Easy yet secured access to the data is of upmost importance and thus priority for any spatial data infrastructure. To overcome limitations conditioned by highly sophisticated and platform dependent geo modeling software packages functionalities of a web portals can be utilized. Thus, combining a web portal with a "check-in-check-out" system allows distributed organized editing of data and models but requires standards for the exchange of 3D geological information to ensure interoperability. Another major concern is the management of large models and the ability of 3D tiling into spatially restricted models with refined resolution, especially when creating countrywide models . Using GST ("Geosciences in Space and Time") developed initially at TU Bergakademie Freiberg and continuously extended by the company GiGa infosystems, incorporating these key issues and based on an object-relational data model, it is possible to check out parts or whole models for edits and check in again after modification. GST is the core of GeoMol's web-based collaborative environment designed to

  9. Development of 11-Plex MOL-PCR Assay for the Rapid Screening of Samples for Shiga Toxin-Producing Escherichia coli

    PubMed Central

    Woods, Travis A.; Mendez, Heather M.; Ortega, Sandy; Shi, Xiaorong; Marx, David; Bai, Jianfa; Moxley, Rodney A.; Nagaraja, T. G.; Graves, Steven W.; Deshpande, Alina

    2016-01-01

    Strains of Shiga toxin-producing Escherichia coli (STEC) are a serious threat to the health, with approximately half of the STEC related food-borne illnesses attributable to contaminated beef. We developed an assay that was able to screen samples for several important STEC associated serogroups (O26, O45, O103, O104, O111, O121, O145, O157) and three major virulence factors (eae, stx1, stx2) in a rapid and multiplexed format using the Multiplex oligonucleotide ligation-PCR (MOL-PCR) assay chemistry. This assay detected unique STEC DNA signatures and is meant to be used on samples from various sources related to beef production, providing a multiplex and high-throughput complement to the multiplex PCR assays currently in use. Multiplex oligonucleotide ligation-PCR (MOL-PCR) is a nucleic acid-based assay chemistry that relies on flow cytometry/image cytometry and multiplex microsphere arrays for the detection of nucleic acid-based signatures present in target agents. The STEC MOL-PCR assay provided greater than 90% analytical specificity across all sequence markers designed when tested against panels of DNA samples that represent different STEC serogroups and toxin gene profiles. This paper describes the development of the 11-plex assay and the results of its validation. This highly multiplexed, but more importantly dynamic and adaptable screening assay allows inclusion of additional signatures as they are identified in relation to public health. As the impact of STEC associated illness on public health is explored additional information on classification will be needed on single samples; thus, this assay can serve as the backbone for a complex screening system. PMID:27630828

  10. Cloning of pMOL28-encoded nickel resistance genes and expression of the genes in Alcaligenes eutrophus and Pseudomonas spp.

    PubMed Central

    Siddiqui, R A; Benthin, K; Schlegel, H G

    1989-01-01

    The 163-kilobase-pair (kb) plasmid pMOL28, which determines inducible resistance to nickel, cobalt, chromate, and mercury salts in its native host Alcaligenes eutrophus CH34, was transferred to a derivative of A. eutrophus H16 and subjected to cloning procedures. After Tn5 transposon mutagenesis, restriction endonuclease analysis, and DNA-DNA hybridization, two DNA fragments, a 9.5-kb KpnI fragment and a 13.5-kb HindIII fragment (HKI), were isolated. HKI contained EK1, the KpnI fragment, as a subfragment flanked on both sides by short regions. Both fragments were ligated into the suicide vector pSUP202, the broad-host-range vector pVK101, and pUC19. Both fragments restored a nickel-sensitive Tn5 mutant to full nickel and cobalt resistance. The hybrid plasmid pVK101::HKI expressed full nickel resistance in all nickel-sensitive derivatives, either pMOL28-deficient or -defective, of the native host CH34. The hybrid plasmid pVK101::HKI also conferred nickel and cobalt resistance to A. eutrophus strains H16 and JMP222, Alcaligenes hydrogenophilus, Pseudomonas putida, and Pseudomonas oleovorans, but to a lower level of resistance. In all transconjugants the metal resistances coded by pVK101::HKI were expressed constitutively rather than inducibly. The hybrid plasmid metal resistance was not expressed in Escherichia coli. DNA sequences responsible for nickel resistance in newly isolated strains showed homology to the cloned pMOL28-encoded nickel and cobalt resistance determinant. Images PMID:2549012

  11. Development of 11-Plex MOL-PCR Assay for the Rapid Screening of Samples for Shiga Toxin-Producing Escherichia coli.

    PubMed

    Woods, Travis A; Mendez, Heather M; Ortega, Sandy; Shi, Xiaorong; Marx, David; Bai, Jianfa; Moxley, Rodney A; Nagaraja, T G; Graves, Steven W; Deshpande, Alina

    2016-01-01

    Strains of Shiga toxin-producing Escherichia coli (STEC) are a serious threat to the health, with approximately half of the STEC related food-borne illnesses attributable to contaminated beef. We developed an assay that was able to screen samples for several important STEC associated serogroups (O26, O45, O103, O104, O111, O121, O145, O157) and three major virulence factors (eae, stx 1 , stx 2) in a rapid and multiplexed format using the Multiplex oligonucleotide ligation-PCR (MOL-PCR) assay chemistry. This assay detected unique STEC DNA signatures and is meant to be used on samples from various sources related to beef production, providing a multiplex and high-throughput complement to the multiplex PCR assays currently in use. Multiplex oligonucleotide ligation-PCR (MOL-PCR) is a nucleic acid-based assay chemistry that relies on flow cytometry/image cytometry and multiplex microsphere arrays for the detection of nucleic acid-based signatures present in target agents. The STEC MOL-PCR assay provided greater than 90% analytical specificity across all sequence markers designed when tested against panels of DNA samples that represent different STEC serogroups and toxin gene profiles. This paper describes the development of the 11-plex assay and the results of its validation. This highly multiplexed, but more importantly dynamic and adaptable screening assay allows inclusion of additional signatures as they are identified in relation to public health. As the impact of STEC associated illness on public health is explored additional information on classification will be needed on single samples; thus, this assay can serve as the backbone for a complex screening system.

  12. Preparation of 15 mol% YO 1.5-doped ThO 2 disk electrolytes by a polymeric gel-combustion method

    NASA Astrophysics Data System (ADS)

    Arul Antony, S.; Nagaraja, K. S.; Sreedharan, O. M.

    2001-06-01

    A hybrid of polymeric gel and auto-combustion techniques was adapted for the synthesis and lower temperature sintering of 15 mol% YO 1.5-doped thoria (15 YDT) homogeneous solid solutions at 1350°C. The YDT discs so prepared were of density better than 99% theoretical and the cubic cell parameter was ao=558.15(±0.13) pm in close agreement with 557.8 pm recently reported as high quality data in JCPDS confirming the validity of the anion vacancy model for Th 0.85Y 0.15O 1.925.

  13. Deformation of as-cast LiF-22 mol pct CaF2 hypereutectic salt between 500 and 1015 K

    NASA Technical Reports Server (NTRS)

    Raj, S. V.; Whittenberger, J. D.

    1990-01-01

    Results are presented on compression tests conducted on as-cast LiF-22 mol pct CaF2 hypereutectic specimens at nominal strain rates between 1.8 x 10 to the -6th/sec and 0.25/sec over the temperature range 500-1015 K. In all instances, the stress-strain curves showed broad maxima, with negative strain-hardening rates after the peak stress sigma(max). It was found that, at low temperatures and high stresses, the CaF2 lamellae are rigid while the LiF matrix exhibits extensive transgranular cavitation, while at high temperatures and low stresses the CaF2 lamellae break down and spheroidize while the LiF matrix does not cavitate. It was concluded that the mechanical properties of the as-cast hypereutectic LiF-22 mol pct CaF2 are governed by the rate of deformation of the CaF2 phase. It is suggested that, for thermal energy storage applications, a spheroidal microstructure is more desirable than a lamellar structure.

  14. VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface

    NASA Astrophysics Data System (ADS)

    Cabrera, Álvaro Cortés; Gil-Redondo, Rubén; Perona, Almudena; Gago, Federico; Morreale, Antonio

    2011-09-01

    A graphical user interface (GUI) for our previously published virtual screening (VS) and data management platform VSDMIP (Gil-Redondo et al. J Comput Aided Mol Design, 23:171-184, 2009) that has been developed as a plugin for the popular molecular visualization program PyMOL is presented. In addition, a ligand-based VS module (LBVS) has been implemented that complements the already existing structure-based VS (SBVS) module and can be used in those cases where the receptor's 3D structure is not known or for pre-filtering purposes. This updated version of VSDMIP is placed in the context of similar available software and its LBVS and SBVS capabilities are tested here on a reduced set of the Directory of Useful Decoys database. Comparison of results from both approaches confirms the trend found in previous studies that LBVS outperforms SBVS. We also show that by combining LBVS and SBVS, and using a cluster of 100 modern processors, it is possible to perform complete VS studies of several million molecules in less than a month. As the main processes in VSDMIP are 100% scalable, more powerful processors and larger clusters would notably decrease this time span. The plugin is distributed under an academic license upon request from the authors.

  15. VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface.

    PubMed

    Cabrera, Álvaro Cortés; Gil-Redondo, Rubén; Perona, Almudena; Gago, Federico; Morreale, Antonio

    2011-09-01

    A graphical user interface (GUI) for our previously published virtual screening (VS) and data management platform VSDMIP (Gil-Redondo et al. J Comput Aided Mol Design, 23:171-184, 2009) that has been developed as a plugin for the popular molecular visualization program PyMOL is presented. In addition, a ligand-based VS module (LBVS) has been implemented that complements the already existing structure-based VS (SBVS) module and can be used in those cases where the receptor's 3D structure is not known or for pre-filtering purposes. This updated version of VSDMIP is placed in the context of similar available software and its LBVS and SBVS capabilities are tested here on a reduced set of the Directory of Useful Decoys database. Comparison of results from both approaches confirms the trend found in previous studies that LBVS outperforms SBVS. We also show that by combining LBVS and SBVS, and using a cluster of ~100 modern processors, it is possible to perform complete VS studies of several million molecules in less than a month. As the main processes in VSDMIP are 100% scalable, more powerful processors and larger clusters would notably decrease this time span. The plugin is distributed under an academic license upon request from the authors. © Springer Science+Business Media B.V. 2011

  16. Comparison of the bulk geochemical features and thermal reactivity of kerogens from Mol (Boom Clay), Bure (Callovo-Oxfordian argillite) and Tournemire (Toarcian shales) underground research laboratories.

    PubMed

    Deniau, I; Devol-Brown, I; Derenne, S; Behar, F; Largeau, C

    2008-01-25

    Deep argillaceous formations are potential repositories for the long-term disposal of nuclear waste because of their low permeability and high sorption capacity with respect to radioelements and heavy metals. Such sedimentary rocks contain organic matter, mostly macromolecular and insoluble (kerogen). Upon temperature elevation related to high-level long-lived radioactive waste disposal, the kerogen may release significant quantities of gaseous and liquid effluents, especially oxygen-containing ones, which may influence the ability of the clay to retain radionuclides. The aim of the present study is to assess the global geochemical features and the thermal reactivity of the kerogens isolated from samples collected in the Bure and Tournemire sites, France (Callovo-Oxfordian Clay and Toarcian Shales, respectively) and to draw comparisons with data previously obtained for the Mol site, Belgium (Boom Clay). The study is based on a combination of elemental, spectroscopic (FTIR, solid state (13)C NMR) and pyrolytic (Rock-Eval pyrolysis, Curie point pyrolysis-gas chromatography/mass spectrometry) analyses. Different levels of maturity and resulting differences in the relative abundance of oxygen-containing groups were thus observed for the three kerogens. This is linked with differences in their ability to generate CO(2) and various oxygen-containing, low molecular weight, water-soluble compounds under thermal stress, decreasing from Mol to Bure and to Tournemire.

  17. QS-21 Adjuvant: Laboratory-Scale Purification Method and Formulation Into Liposomes.

    PubMed

    Brunner, Livia; Barnier-Quer, Christophe; Collin, Nicolas

    2017-01-01

    QS-21, a saponin extracted from the tree Quillaja saponaria Molina, is a vaccine adjuvant which has been shown to elicit robust antibody and cell-mediated immune responses in a variety of preclinical and clinical studies [1]. Its purification from the natural source is a lengthy and difficult process. The commercially available saponin mixture Quil-A(®) is a fraction of the bark extract containing a variety of saponins, including QS-21. In order to facilitate access to QS-21 at laboratory-scale amounts, we propose here a method of purification of QS-21 starting from Quil-A(®). In addition, we describe a protocol to appropriately formulate QS-21 into cholesterol-containing, neutral liposomes which are known to decrease QS-21's hemolytic activity while retaining the adjuvant effect. Methods for the physicochemical characterization of purified QS-21 and of the QS-21/liposome formulations are also described.

  18. Transfer Partial Molar Isentropic Compressibilities of ( l-Alanine/ l-Glutamine/Glycylglycine) from Water to 0.512 {mol} \\cdot {kg}^{-1} Aqueous {KNO}3/0.512 {mol} \\cdot {kg}^{-1} Aqueous {K}2{SO}4 Solutions Between 298.15 K and 323.15 K

    NASA Astrophysics Data System (ADS)

    Riyazuddeen; Gazal, Umaima

    2013-03-01

    Speeds of sound of ( l-alanine/ l-glutamine/glycylglycine + 0.512 {mol}\\cdot {kg}^{-1} aqueous {KNO}3/0.512 {mol}\\cdot {kg}^{-1} aqueous {K}2{SO}4) systems have been measured for several molal concentrations of amino acid/peptide at different temperatures: T = (298.15 to 323.15) K. Using the speed-of-sound and density data, the parameters, partial molar isentropic compressibilities φ _{kappa }0 and transfer partial molar isentropic compressibilities Δ _{tr} φ _{kappa }0, have been computed. The trends of variation of φ _{kappa }0 and Δ _{tr} φ _{kappa }0 with changes in molal concentration of the solute and temperature have been discussed in terms of zwitterion-ion, zwitterion-water dipole, ion-water dipole, and ion-ion interactions operative in the systems.

  19. Permeation of mixtures of four phenols through a supported liquid membrane in NaCl 1.0 mol/dm{sup 3} medium

    SciTech Connect

    Arana, G.; Borge, G.; Etxebarria, N.; Fernandez, L.A.

    1999-02-01

    The permeation of four phenols (phenol, 2-chlorophenol, 2-nitrophenol, and 2,4-dichlorophenol) through a supported liquid membrane has been studied in NaCl 1.0 mol/dm{sup 3} medium. The flux of each phenol was determined by measuring in real time the change of their concentration in the strip phase by making use of a fiber optic spectrophotometer and a multivariate calibration. The model for the permeation of phenol alone was first developed by making permeation experiments of a phenol, and then permeation studies of the mixture were carried out and the model was extended to those phenols. It was found that the permeation of a phenol is interfered with by the presence of other phenols.

  20. Contrôle de l'orientation et de l'alignement moléculaire par un train d'impulsions soudaines

    NASA Astrophysics Data System (ADS)

    Sugny, D.

    2006-10-01

    Les récents progrès technologiques dans le domaine des Lasers permettent d'envisager le contrôle de nombreux processus quantiques jouant un rôle dans une variété de problèmes s'étendant de la réactivité chimique à l'information quantique. Dans ce contexte, nous nous sommes intéressés au contrôle de l'orientation ou de l'alignement moléculaire en utilisant un train d'impulsions soudaines. Nous avons défini des états cibles qui maximisent à la fois l'orientation ou l'alignement et sa durée dans le temps et montré comment atteindre ces états à l'aide de stratégie systématique ou optimisée

  1. Determination of μmol l-1 level of iron (III) in natural waters and total iron in drugs by flow injection spectrophotometry

    PubMed Central

    Sahasrabuddhey, B.; Mishra, S.; Jain, A.; Verma, K. K.

    1999-01-01

    The equilibrium problems, characterized by recurring end-points, involved in the reaction of iron (III) with iodide make the batch iodometric determination of iron (III) unsuitable. Since the flow injection determination does not require attainment of steady state either for mixing of reagents or for the chemical reaction, the iodometric determination has been accurately and precisely performed using this technique in the present work. This method does not require any special reagent, including chelating agents or those which are loxic, and has a limit of detection of 0.2 μmol l-1 (11 μg l-1) of iron (III). The interference of fluoride has been avoided by adding zirconyl nitrate to the test sample solution, and of copper (II) by complex formation with 2-mercaptobenzoxazole. The method has been applied to determine iron (III) in natural waters, and total iron in drugs. PMID:18924838

  2. Comment on Neiser et al. Assessment of Dextran Antigenicity of Intravenous Iron Preparations with Enzyme-Linked Immunosorbent Assay (ELISA). Int. J. Mol. Sci. 2016, 17, 1185.

    PubMed

    Strom, Claes C; Andreasen, Hans B

    2017-01-10

    All IV iron complexes carry a risk of potentially fatal allergic type hypersensitivity reactions. The mechanism(s) behind these reactions is unknown but the limited data available suggests that classic IgE mediated allergy is exceedingly rare, if ever occurring. Iron-carbohydrate molecules are complex nano-particles and trying to reduce the risk of serious hypersensitivity to antibody binding of an artificial antibody seems meaningless. A recently published analysis of safety data from randomized clinical trials confirms the method reported by Neiser to be useless to predict reaction risk. In conclusion, the study by Neiser et al. is biased, contains no new information, and has no clinical relevance. We are concerned that the association of the authors with a commercial entity has caused a conflict of interest that biases not only the results, but the entire experimental setup against competitors. (Comment on Neiser et al. Int. J. Mol. Sci. 2016, 17, 1185, doi:10.3390/ijms17071185).

  3. X-ray diffraction study of the t-to-m phase transformation in 12-mol%-ceria-doped zirconia at low temperatures

    SciTech Connect

    Zhu, H.Y. . Dept. of Materials Science and Engineering)

    1994-09-01

    The t-to-m phase transformation in a 12-mol%-ceria-doped zirconia to subzero temperatures was studied in situ by XRD with a cryogenic sample stage. It was found that the t-to-m transformation continuously proceeded to 30 vol% as the temperature decreased to 125 K, when a burstlike transformation suddenly occurred with a transformation to 75 vol%. A preferred orientation of the ([bar 1]11)[sub m] plane parallel to the surface during the preburst transformation and XRD line broadening of both m and t phases after the burst were observed. The preburst transformation, which has not been revealed by previous dilatometry studies, is explained as surface martensitic transformation. This surface transformation occurs at higher temperature than the burstlike transformation due to less matrix constraint and the higher probability of nucleation.

  4. Structure and optical homogeneity of LiNbO{sub 3}:Zn (0.03–4.5 mol.%) crystals

    SciTech Connect

    Sidorov, Nikolay E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru Tepljakova, Natalja E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru Gabain, Aleksei E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru Yanichev, Aleksander E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru Palatnikov, Mikhail E-mail: tepl-na@chemy.kolasc.net.ru E-mail: Jovial1985@yandex.ru

    2014-11-14

    Structure and optical homogeneity of LiNbO{sub 3}:Zn (0.03–4.5 mol.%) crystals were searched by photoinduced light scattering and by Raman spectroscopy. The photorefractive effect depends on Zn{sup 2+} concentration nonmonotonically. Decrease of photorefractive effect is explained by decrease of structure defects with localized electrons. The Zn{sup 2+} cations replace structure defects Nb{sub Li} and Li{sub Nb}, trapping levels appear near the bottom of the conduction band and photo electrons recombine with emission under laser radiation. By the Raman spectra the area of the high structure order is found. In this area the own alternation, the alternation of impurity cations and the vacancies along the polar axis is almost perfect.

  5. XPS and ToF-SIMS analysis of natural rubies and sapphires heat-treated in a reducing (5 mol% H 2/Ar) atmosphere

    NASA Astrophysics Data System (ADS)

    Achiwawanich, S.; James, B. D.; Liesegang, J.

    2008-12-01

    Surface effects on Mong Hsu rubies and Kanchanaburi sapphires after heat treatment in a controlled reducing atmosphere (5 mol% H 2/Ar) have been investigated using advanced surface science techniques including X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). Visual appearance of the gemstones is clearly affected by the heat treatment in a reducing atmosphere. Kanchanaburi sapphires, in particular, exhibit Fe-containing precipitates after the heat treatment which have not been observed in previous studies under an inert atmosphere. Significant correlation between changes in visual appearance of the gemstones and variations in surface concentration of trace elements, especially Ti and Fe are observed. The XPS and ToF-SIMS results suggest that; (1) a reducing atmosphere affects the oxidation state of Fe; (2) dissociation of Fe-Ti interaction may occur during heat treatment.

  6. VizieR Online Data Catalog: ExoMol line lists for NaH and NaD (Rivlin+, 2015)

    NASA Astrophysics Data System (ADS)

    Rivlin, T.; Lodi, L.; Yurchenko, S. N.; Tennyson, J.; Le, Roy R. J.

    2015-05-01

    The data for each isotopologue are in two parts. The first, .states contains a list of rovibronic states. Each state is labelled with the total angular momentum, state degeneracy, vibrational quantum number, and an electronic state label (A/X). Each state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The transition files contain three columns: the reference number in the energy file of the upper state; that of the lower state; and the Einstein A coefficient of the transition. A sample programme to generate synthetic spectra from the ExoMol format line lists can be obtained at www.exomol.com. (4 data files).

  7. Study of Li 2TiO 3 + 5 mol% TiO 2 lithium ceramics after long-term neutron irradiation

    NASA Astrophysics Data System (ADS)

    Chikhray, Y.; Shestakov, V.; Maksimkin, O.; Turubarova, L.; Osipov, I.; Kulsartov, T.; Kuykabayeba, A.; Tazhibayeva, I.; Kawamura, H.; Tsuchiya, K.

    2009-04-01

    Given work presents the results of complex material-science studies of 1 mm diameter ceramic pebbles manufactured of Li 2TiO 3 + 5 mol% TiO 2 ceramics before and after long-time neutron irradiation. Ceramic samples were placed in specially ampoules (six items) made of stainless steel Cr18Ni10Ti which were vacuumized and filled with helium. Irradiation of ampoules was carried out in the loop channel of WWRK reactor (Almaty, Kazakhstan) during 223 days at 6 MW power. After irradiation light-colored pebbles became grey-colored due to structure changes which generation of grey-colored inclusions (lithium oxide) with low density and microhardness. There is a radiation softening of lithium ceramic and that effect is higher for lower irradiation temperature 760 K than for 920 K. The value of maximum permissible load (pebble crash limit) at that is low and comprises ˜37.9 N. The content of residual tritium is higher for ceramic irradiated at 760 K (6.6 ± 0.6 × 10 11 Bq/kg) than for ceramic irradiated at 920 K (17 ± 3 × 10 10 Bq/kg). The size change indicates that pebble increase more after irradiation at 760 K than at 920 K where the bigger portion of tritium leaves the pebble. X-ray analysis shows radiation modification of Li 2TiO 3 + 5 mol% TiO 2 phase composition and generation of new phases: LiTi 2O 4, LiTiO 2 and Li 4Ti 5O 12.

  8. Grupos españoles de cálculos ab initio de moléculas de interés astrofísico

    NASA Astrophysics Data System (ADS)

    Yáñez, M.

    Pocos campos de la química están tan bien adaptados a la modelización por medio de los métodos teóricos de la Química Cuántica como la Astroquímica y la Química de la Atmósfera, donde las interacciones moleculares son, generalmente, lo suficientemente pequeñas para que el modelo de molécula aislada funcione muy bien. En España son varios los grupos teóricos que dedican su esfuerzo de investigación, o parte de él, al estudio de moléculas o procesos de interés en Astrofísica o en atmósferas planetarias. Presentaremos diferentes ejemplos paradigmáticos de esta actividad en la que se exploran desde aspectos estructurales, hasta aspectos espectroscópicos y dinámicos. Entre los últimos, cabe destacar estudios en los que se demuestra la importancia de procesos a dos estados, prohibidos por espín, en la formación astrofísica de diversos derivados de interés. En el tratamiento espectroscópico se han hecho esfuerzos interesantes, que han aunado teoría y experimento, en el estudio de sistemas relevantes desde el punto de vista atmosférico, como los hidratos de ácido nítrico, o el tratamiento espectroscópico de moléculas no rígidas. No menos interesantes son los estudios de fotoabsorción de radicales o de procesos multifotónicos. Son particularmente abundantes los estudios dedicados a la reactividad específica de sistemas de interés astrofísico o atmosférico, con el objetivo de esclarecer vías de formación de determinados compuestos o de proporcionar mecanismos que permitan identificar las etapas reactivas limitantes de reacciones de interés en esos medios y sobre los que no existía información previa. Así, por ejemplo, se han publicado interesantes estudios sobre la formación o propiedades de compuestos de fósforo, de silico o de azufre o sobre mecanismos de reacción en los que intervienen el ozono, el radical nitrato, el radical OH u otras especies. Finalmente, son también particularmente relevantes los estudios que varios

  9. Électropolymérisation de complexes d'inclusion : vers des fils électriques moléculaires encapsulés

    NASA Astrophysics Data System (ADS)

    Lagrost, C.; Lacroix, J. C.; Aeiyach, S.; Jouini, M.; Chane-Ching, K. I.; Lacaze, P. C.

    1998-06-01

    A new strategy which allows the electrosynthesis of polybithiophene (PBT) from aqueous medium is reported. It uses host/guest complexation, without any covalent bonds being formed prior to the electropolymerization step, hydroxypropyl-β-cyclodextrin (HPβCD) being the host, bithiophene being the guest. IRTF and XPS spectroscopies show i) that PBT/HPβCD films seem similar to that of PBT films achieved in organic media and ii) that cyclodextrins persist in the films despite extensive rinsing. MS- MALDI analyses show that HPβCD are not grafted on the polymer backbone. The abnormal solubility in DMF, DMSO, THF of PT films electrosynthetized in aqueous HPβCD solutions, associated with a high conjugation length (UV vis) and SEC or MS-MALDI analyses suggest that the polymer chains may be partially encapsulated by cyclodextrins. Une stratégie nouvelle utilisant la complexation sans formation de liaisons covalentes entre un monomère hydrophobe, le bithiophène (BT), et une molécule cage soluble dans l'eau, l'hydroxypropyl-β- cyclodextrine (HPβCD) conduit à l'électropolymérisation du polybithiophène (PBT) en milieu aqueux. On obtient des films homogènes, adhérents, d'épaisseur contrôlable et anormalement solubles dans le DMF, le DMSO et le THF. Les spectres IRTF, UV-vis et XPS sont similaires à ceux de polythiophènes synthétisés en milieu organique et indiquent la présence d'HPβCD au sein du film, malgré un rinçage intensif. Les analyses par SEC (Size Exclusion Chromatography) et MS-MALDI (Mass Spectrometry-Matrix Assisted Laser Desorption Ionization) semblent indiquer des masses moléculaires élevées et démontrent l'absence de greffage de HPβCD sur les chaînes polymères. L'ensemble de ces résultats montre une modification des interactions interchaînes et chaînes/solvant et suggère l'obtention de chaînes de PBT partiellement encapsulées.

  10. Direct identification of phenolic constituents in Boldo Folium (Peumus boldus Mol.) infusions by high-performance liquid chromatography with diode array detection and electrospray ionization tandem mass spectrometry.

    PubMed

    Simirgiotis, M J; Schmeda-Hirschmann, G

    2010-01-22

    A very simple and direct method was developed for the qualitative analysis of polyphenols in boldo (Peumus boldus Mol., Monimiaceae) leaves infusions by high-performance liquid chromatography with diode array detection (HPLC-DAD) and electrospray ionization tandem mass spectrometry (HPLC-MS(n)). The phenolic constituents identified in infusions of the crude drug Boldo Folium were mainly proanthocyanidins and flavonol glycosides. In the infusions, 41 compounds were detected in male and 43 compounds in female leaf samples, respectively. Nine quercetin glycosides, eight kaempferol derivatives, nine isorhamnetin glycosides, three phenolic acids, one caffeoylquinic acid glycoside and twenty one proanthocyanidins were identified by HPLC-DAD and ESI-MS for the first time in the crude drug. Isorhamnetin glucosyl-di-rhamnoside was the most abundant flavonol glycoside in the male boldo sample, whereas isorhamnetin di-glucosyl-di-rhamnoside was the main phenolic compound in female boldo leaves infusion. The results suggest that the medicinal properties reported for this popular infusion should be attributed not only to the presence of catechin and boldine but also to several phenolic compounds with known antioxidant activity. The HPLC fingerprint obtained can be useful in the authentication of the crude drug Boldo Folium as well as for qualitative analysis and differentiation of plant populations in the tree distribution range. Copyright 2009 Elsevier B.V. All rights reserved.

  11. Crystal structure of an aryl cyclo-hexyl nona-noid, an anti-proliferative mol-ecule isolated from the spice Myristica malabarica.

    PubMed

    Bauri, Ajoy Kumar; Foro, Sabine; Do, Nhu Quynh Nguyen

    2016-10-01

    The title compound, C21H26O5, an aryl cyclo-hexyl nona-noid {systematic name: 3,5-dihy-droxy-2-[9-(4-hy-droxy-phen-yl)nona-noyl]cyclo-hexa-2,4-dien-1-one}, extracted from the spice plant Myristica malabarica comprises two ring components, a 4-hy-droxy-phenyl moiety and a 3,5-di-hydroxy-cyclo-hexa-2,4-dienone moiety linked by a nona-noyl chain. The mol-ecule has an extended essentially planar conformation stabilized by an intra-molecular hy-droxy O-H⋯Ocarbon-yl hydrogen bond, giving a dihedral angle between the two ring systems of 6.37 (15)°. The C, O and H atoms associated with one of the hy-droxy groups of the cyclo-hexa-dienone component are disordered over two sets of sites with site occupancies of 0.6972 and 0.3028. In the crystal, hy-droxy O-H⋯O hydrogen bonds to carbonyl O-atom acceptors form large centrosymmetric R2(2)(36) cyclic dimers, which are further extended into supra-molecular one-dimensional ribbon structures along [1-11].

  12. Crystal structure of an aryl cyclo­hexyl nona­noid, an anti­proliferative mol­ecule isolated from the spice Myristica malabarica

    PubMed Central

    Bauri, Ajoy Kumar; Foro, Sabine; Do, Nhu Quynh Nguyen

    2016-01-01

    The title compound, C21H26O5, an aryl cyclo­hexyl nona­noid {systematic name: 3,5-dihy­droxy-2-[9-(4-hy­droxy­phen­yl)nona­noyl]cyclo­hexa-2,4-dien-1-one}, extracted from the spice plant Myristica malabarica comprises two ring components, a 4-hy­droxy­phenyl moiety and a 3,5-di­hydroxy­cyclo­hexa-2,4-dienone moiety linked by a nona­noyl chain. The mol­ecule has an extended essentially planar conformation stabilized by an intra­molecular hy­droxy O—H⋯Ocarbon­yl hydrogen bond, giving a dihedral angle between the two ring systems of 6.37 (15)°. The C, O and H atoms associated with one of the hy­droxy groups of the cyclo­hexa­dienone component are disordered over two sets of sites with site occupancies of 0.6972 and 0.3028. In the crystal, hy­droxy O—H⋯O hydrogen bonds to carbonyl O-atom acceptors form large centrosymmetric R 2 2(36) cyclic dimers, which are further extended into supra­molecular one-dimensional ribbon structures along [1-11]. PMID:27746930

  13. The certification of a nominal 20 micromol/mol H2S/N2 standard reference material using two independent methods.

    PubMed

    Miller, Walter R; Guenther, Franklin R

    2007-04-01

    To support federal, state and local regulations on the amount of hydrogen sulfide (H(2)S) released into the atmosphere, the National Institute of Standards and Technology (NIST) has certified standard reference material (SRM) 2731 Hydrogen Sulfide in Nitrogen (nominal amount-of-substance fraction 20 micromol/mol H(2)S). Since it was first produced and certified in 1989, NIST has certified four separate lots of this SRM. In each case, the value assignment of the lot concentration was accomplished by comparison to a permeation tube-generated calibration curve. For the certification of the new lot, two independent methods were used to value-assign the concentration. In addition to the permeation tube method, a second method involving the dynamic dilution of a high-concentration gravimetrically prepared primary standard mixture containing H(2)S/N(2) was also used. Agreement between the two methods was 0.10% and the total uncertainty assigned to the lot concentration was 1.35% (relative).

  14. Comment on Neiser et al. Assessment of Dextran Antigenicity of Intravenous Iron Preparations with Enzyme-Linked Immunosorbent Assay (ELISA). Int. J. Mol. Sci. 2016, 17, 1185.

    PubMed Central

    Strom, Claes C.; Andreasen, Hans B.

    2017-01-01

    All IV iron complexes carry a risk of potentially fatal allergic type hypersensitivity reactions. The mechanism(s) behind these reactions is unknown but the limited data available suggests that classic IgE mediated allergy is exceedingly rare, if ever occurring. Iron–carbohydrate molecules are complex nano-particles and trying to reduce the risk of serious hypersensitivity to antibody binding of an artificial antibody seems meaningless. A recently published analysis of safety data from randomized clinical trials confirms the method reported by Neiser to be useless to predict reaction risk. In conclusion, the study by Neiser et al. is biased, contains no new information, and has no clinical relevance. We are concerned that the association of the authors with a commercial entity has caused a conflict of interest that biases not only the results, but the entire experimental setup against competitors. (Comment on Neiser et al. Int. J. Mol. Sci. 2016, 17, 1185, doi:10.3390/ijms17071185). PMID:28075402

  15. Estudio teórico de moléculas de interés en Astrofísica: compuestos binarios policarbonados

    NASA Astrophysics Data System (ADS)

    Largo-Cabrerizo, A.

    Se han detectado en el espacio distintos compuestos binarios policarbonados (que se pueden formular como CnX), algunos de ellos con elementos de la primera fila del sistema periódico, pero también existen otros que contienen elementos de la segunda fila, como azufre o silicio. La información experimental sobre estos últimos compuestos es escasa, por lo que los estudios teóricos son especialmente valiosos en este campo. En esta comunicación presentaremos los avances mas recientes que sobre el tema ha realizado nuestro grupo. Incidiremos particularmente en dos aspectos. En primer lugar resumiremos los estudios en los que hemos intentado proporcionar información estructural sobre carburos metálicos formados por sodio, magnesio, aluminio o calcio, que pueda ser de ayuda a la hora de caracterizar estas moléculas en laboratorio como paso previo a su eventual detección en el espacio. Un aspecto importante dentro de este primer apartado es el análisis de las propiedades moleculares en función del tamaño del sistema (cuantificado en el numero de átomos de carbono) con el objeto de intentar sistematizar su estudio. En segundo lugar comentaremos brevemente algunos de los estudios realizados sobre posibles reacciones que pueden ser vías de síntesis de este tipo de compuestos en el medio interestelar.

  16. Using PyMOL to Explore the Effects of pH on Noncovalent Interactions between Immunoglobulin G and Protein A: A Guided-Inquiry Biochemistry Activity.

    PubMed

    Roche Allred, Zahilyn D; Tai, Heeyoung; Bretz, Stacey Lowery; Page, Richard C

    2017-05-24

    Students' understandings of foundational concepts such as noncovalent interactions, pH and pKa are crucial for success in undergraduate biochemistry courses. We developed a guided-inquiry activity to aid students in making connections between noncovalent interactions and pH/pKa . Students explore these concepts by examining the primary and tertiary structures of immunoglobulin G (IgG) and Protein A. Students use PyMOL, an open source molecular visualization application, to (1) identify hydrogen bonds and salt bridges between and within the proteins at physiological pH and (2) apply their knowledge of pH/pKa to association rate constant data for these proteins at pH 4 and pH 11. The laboratory activity was implemented within a one semester biochemistry laboratory for students majoring in allied health disciplines, engineering, and biological sciences. Several extensions for more advanced students are discussed. Students' overall performance highlighted their ability to successfully complete tasks such as labeling and identifying noncovalent interactions and revealed difficulties with analyzing noncovalent interactions under varying pH/pKa conditions. Students' evaluations after completing the activity indicated they felt challenged but also recognized the potential of the activity to help them gain meaningful understanding of the connections between noncovalent interactions, pH, pKa , and protein structure. © 2017 by The International Union of Biochemistry and Molecular Biology, 2017. © 2017 The International Union of Biochemistry and Molecular Biology.

  17. Effect of cationic molecules on the oxygen reduction reaction on fuel cell grade Pt/C (20 wt%) catalyst in potassium hydroxide (aq, 1 mol dm(-3)).

    PubMed

    Ong, Ai Lien; Inglis, Kenneth K; Whelligan, Daniel K; Murphy, Sam; Varcoe, John R

    2015-05-14

    This study investigates the effect of 1 mmol dm(-3) concentrations of a selection of small cationic molecules on the performance of a fuel cell grade oxygen reduction reaction (ORR) catalyst (Johnson Matthey HiSPEC 3000, 20 mass% Pt/C) in aqueous KOH (1 mol dm(-3)). The cationic molecules studied include quaternary ammonium (including those based on bicyclic systems) and imidazolium types as well as a phosphonium example: these serve as fully solubilised models for the commonly encountered head-groups in alkaline anion-exchange membranes (AAEM) and anion-exchange ionomers (AEI) that are being developed for application in alkaline polymer electrolyte fuel cells (APEFCs), batteries and electrolysers. Both cyclic and hydrodynamic linear sweep rotating disk electrode voltammetry techniques were used. The resulting voltammograms and subsequently derived data (e.g. apparent electrochemical active surface areas, Tafel plots, and number of [reduction] electrons transferred per O2) were compared. The results show that the imidazolium examples produced the highest level of interference towards the ORR on the Pt/C catalyst under the experimental conditions used.

  18. Certification of NIST standard reference material 2389a, amino acids in 0.1 mol/L HCl--quantification by ID LC-MS/MS.

    PubMed

    Lowenthal, Mark S; Yen, James; Bunk, David M; Phinney, Karen W

    2010-05-01

    An isotope-dilution liquid chromatography-tandem mass spectrometry (ID LC-MS/MS) measurement procedure was developed to accurately quantify amino acid concentrations in National Institute of Standards and Technology (NIST) Standard Reference Material (SRM) 2389a-amino acids in 0.1 mol/L hydrochloric acid. Seventeen amino acids were quantified using selected reaction monitoring on a triple quadrupole mass spectrometer. LC-MS/MS results were compared to gravimetric measurements from the preparation of SRM 2389a-a reference material developed at NIST and intended for use in intra-laboratory calibrations and quality control. Quantitative mass spectrometry results and gravimetric values were statistically combined into NIST-certified mass fraction values with associated uncertainty estimates. Coefficients of variation (CV) for the repeatability of the LC-MS/MS measurements among amino acids ranged from 0.33% to 2.7% with an average CV of 1.2%. Average relative expanded uncertainty of the certified values including Types A and B uncertainties was 3.5%. Mean accuracy of the LC-MS/MS measurements with gravimetric preparation values agreed to within |1.1|% for all amino acids. NIST SRM 2389a will be available for characterization of routine methods for amino acid analysis and serves as a standard for higher-order measurement traceability. This is the first time an ID LC-MS/MS methodology has been applied for quantifying amino acids in a NIST SRM material.

  19. Phyto-saponins as a natural adjuvant for delivery of agromaterials through plant cuticle membranes.

    PubMed

    Chapagain, Bishnu P; Wiesman, Zeev

    2006-08-23

    With growing use of synthetic adjuvants in modern agriculture, their impacts on the environment are being questioned. In a search for an environmentally safe phyto-adjuvant, we have investigated natural glycosidic saponin for delivery of agromaterials through plant cuticle membranes. Four saponin preparations from Quillaja saponaria bark (QE), obtained from Sigma-Aldrich, and Balanites aegyptiaca fruit mesocarp (ME), kernel (KE), and root (RE), isolated and characterized in our laboratory, were used for testing the delivery of [14C]-2,4-dichlorophenoxyacetic acid (2,4-D) across isolated intact astomatous adaxial Citrus grandis leaf cuticle membranes (CMs). The results showed that both Q. saponaria and B. aegyptiaca saponin preparations enhanced delivery of 2,4-D through CMs. Among the saponin preparations, ME exhibited a significantly higher level of delivery of 2,4-D with a concentration effect (2% being the highest). Transmission electron microscope (TEM) and dynamic light scattering (DLS) characterization of these saponin preparations in aqueous solution clearly demonstrated the formation of nanoscale vesicles. Various possibilities for a natural amphiphatic phyto-saponin as a delivery adjuvant through CMs are discussed.

  20. Final report on key comparison CCQM-K73: Amount content of H+ in hydrochloric acid (0.1 mol kg-1)

    NASA Astrophysics Data System (ADS)

    Pratt, Kenneth W.; Ortiz-Aparicio, Jose Luis; Matehuala-Sanchez, Francisco Javier; Pawlina, Monika; Kozlowski, Wladyslaw; Borges, Paulo P.; da Silva Junior, Wiler B.; Borinsky, Mónica B.; Hernandez-Mabel Puelles, Ana; Hatamleh, Nadia; Acosta, Osvaldo; Nunes, João; Guiomar Lito, M. J.; Camões, M. Filomena; Filipe, Eduarda; Hwang, Euijin; Lim, Youngran; Bing, Wu; Qian, Wang; Chao, Wei; Hioki, Akiharu; Asakai, Toshiaki; Máriássy, Michal; Hanková, Zuzana; Nagibin, Sergey; Manska, Olexandra; Gavrilkin, Vladimir

    2013-01-01

    This key comparison (KC), CCQM-K73, was performed to demonstrate the capability of the participating National Metrology Institutes (NMIs) to measure the amount content of H+, νH+, in an HCl solution with a nominal νH+ of 0.1 mol kg-1. The comparison was a joint activity of the Electrochemical Working Group (EAWG) and Inorganic Analysis Working Group (IAWG) of the CCQM and was coordinated by NIST (USA) and CENAM (Mexico). The agreement of the results was not commensurate with the claimed uncertainties of the subset of participants that claimed small uncertainties for this determination. A workshop on technical issues relating to the CCQM-K73 measurements was conducted at the joint IAWG-EAWG meeting at the Bureau International des Poids et Mesures (BIPM), Paris (Sèvres) in April 2010. Several possible sources of bias were investigated, but none could explain the observed dispersion among the participants' results. In the absence of a specific cause for the dispersion, the IAWG and EAWG decided to assign a Key Comparison Reference Value, KCRV, and standard uncertainty of the KCRV, uKCRV, based on the DerSimonian-Laird statistical estimator. The uKCRV is dominated by the between-laboratory scatter of results in CCQM-K73. The uncertainty estimates from the participants with the lowest reported uncertainties remain unsupported by this KC. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  1. [Effect of Al₂O₃ sandblasting on the bond strength between 3mol% yttrium-stabilized tetragonal zirconium polycrystal zirconia framework and veneering porcelain].

    PubMed

    Qiang, Zeng; Ning, Li; Yanan, Zhou; Jiazhen, Yan; Wenbo, Liu

    2015-12-01

    The effect of sandblasting on the bond strength between 3mol% yttrium-stabilized tetragonal zirconium polycrystal (3Y-TZP) zirconia framework and veneering porcelain was evaluated. A total of 21 specimens [(25 ± 1) mm x (3 ± 0.1) mmx (0.5 ± 0.05) mm] were prepared according to ISO 9693. The specimens were then randomly divided into 3 groups. Sandblasting was performed on 2 meshes of Al₂O₃ particles: group A with mesh 110 and group B with mesh 80. Group C, which was not sandblasted, was the control group. The surface roughness of the zirconia framework, as well as the bond strength between 3Y-TZP zirconia framework and veneering porcelain, was measured. The interface microstructure was observed by scanning electron microscope (SEM), and elemental distribution was detected by energy dispersive spectroscopy (EDS). Surface roughness values were (1.272 ± 0.149) μm for group A, (0.622 ± 0.113) μm for group B, and (0.221 ± 0.065) μm for group C. Statistical significance were found among groups (P < 0.05). The bond strength values were (28.21 ± 1.52) MPa for group A, (27.71 ± 1.27) MPa for group B, and (24.87 ± 3.84) MPa for group C. Statistical significance was found between group A and group C (P < 0.05), whereas the other groups had no statistical significance (P > 0.05). Interface adhesion failure was the primary performance. SEM images showed the close interface bonding, and EDS showed that the interface had no obvious element penetration. Al₂O₃ sandblasting can slightly enhance the bond strength between zirconia framework and veneering porcelain.

  2. New insights about the presence of celestite into fossil bones from Molí del Baró 1 site (Isona i Conca Dellá, Lleida, Spain)

    NASA Astrophysics Data System (ADS)

    Piga, Giampaolo; Brunetti, Antonio; Lasio, Barbara; Malfatti, Luca; Galobart, Àngel; Dalla Vecchia, Fabio M.; Enzo, Stefano

    2015-02-01

    We have addressed an X-ray fluorescence (XRF) and X-ray diffraction (XRD) on a collection of thirteen fossil bone belonging to the Molí del Baró 1 paleontological site located near Sant Romà d'Abella (Isona i Conca Dellà Municipality, Lleida Province, Spain, dated to about 66.5 Ma, to investigate the fossilization occurred in this site in terms of physico-chemical properties. As a general behaviour, the XRD patterns showed the bioapatite mineral at a varying level of percentage, and accordingly, the correspondent XRF spectra turned out to be mainly dominated by the presence of Ca, obviously accompanied by phosphorus. Simultaneously, other elements such as Sr, Fe, Ba and Zn were found at non-negligible concentration levels and helped to assign the phase components in the XRD spectra. In three specimens, it was observed by XRD the rather unusual case where the original bioapatite bone mineral was completely substituted for by other mineralogical phases. In addition to this, celestite was also found as an important phase in ten specimens out of the thirteen examined. The occurrence of celestite in the bone structure appears a rather unusual observation within the literature of bones diagenesis. Its provenance is generally ascribed to marine vertebrate organisms, but the presence in the fossil bones of this site, where no evidence of marine environment exists, can be reconciled with occurrence of refluxing processes involving diagenetically altered fluids which were discharged into beds containing strontium sulphate-rich waters.

  3. Application de la topologie moléculaire à la prédiction de la viscosité liquide des composés organiques

    NASA Astrophysics Data System (ADS)

    García-Domenech, R.; Villanueva, A.; Gálvez, J.; Gozalbes, R.

    1999-07-01

    Molecular Topology has been applied to search for a mathematical model able to predict liquid viscosity values for an extensive group of organic compounds with C, H, O, N, S and halogenous atoms. The topological descriptors we have used are the connectivity indices from Kier et Hall -up to fourth order-, and the electrotopological indices. Quality of regression equation finally selected has been evaluated by a crossvalidation study. Viscosity of all compounds excepted 1,1,2-trichlorotrifluoro etane is correctly predicted by the model proposed. Nous avons appliqué la topologie moléculaire à la recherche d'un modèle mathématique capable de prédire la viscosité liquide d'un large groupe de composés organiques contenant C, H, O, N, S et des halogènes. Les descripteurs topologiques utilisés pour cette étude des relations quantitatives structure-propiété, R.Q.S.P., sont les indices de connectivité de Kier et Hall -jusqu'à l'ordre quatre- ainsi que les indices atomiques électrotopologiques. La qualité de l'équation de régression multilinéaire obtenue (aussi dite “fonction de connectivité") a été évaluée par une étude de validation croisée. Tous les composés excepté le 1,1,2-trichlorotrifluoréthane s'ajustent au modèle proposé.

  4. A 45,000-mol-wt protein from unfertilized sea urchin eggs severs actin filaments in a calcium-dependent manner and increases the steady-state concentration of nonfilamentous actin

    PubMed Central

    1984-01-01

    A 45,000-mol-wt protein has been purified from unfertilized sea urchin (Strongylocentrotus purpuratus) eggs. The isolation scheme includes DEAE cellulose ion-exchange chromatography, gel filtration, and hydroxylapatite chromatography. The homogeneity of the isolated protein is greater than 90% by SDS PAGE. The 45,000-mol-wt protein reduces the viscosity of actin filaments in a Ca2+-dependent manner. The free calcium concentration required for the activity of this protein is in the micromolar range. Electron microscopic studies reveal that the formation of short filaments parallels the decrease in viscosity. Energy transfer and sedimentation experiments indicate a net disassembly of actin filaments and an increase in the steady-state nonfilamentous actin concentration in the presence of Ca2+ ions and the 45,000-mol-wt protein. The increase in the steady-state nonfilamentous actin concentration is proportional to the amount of 45,000-mol-wt protein added. The actin molecules disassembled by the addition of the 45,000-mol-wt protein are capable of polymerization. PMID:6540784

  5. Superconducting transition width (ΔT c) characteristics of 25 mol% Zr-added (Gd, Y)Ba2Cu3O7-δ superconductor tapes with high in-field critical current density at 30 K

    NASA Astrophysics Data System (ADS)

    Heydari Gharahcheshmeh, M.; Galstyan, E.; Xu, A.; Kukunuru, J.; Katta, R.; Zhang, Y.; Majkic, G.; Li, X.-F.; Selvamanickam, V.

    2017-01-01

    The superconducting transition width (∆T c) characteristics of REBa2Cu3O7-δ (REBCO and RE = Gd, Y) superconductor tapes with Zr content of 25 mol% with high lift factor (ratio of critical current density (J c) at 30 K, 3 T (B||c) to the J c at 77 K, 0 T) has been determined. In this work, heavily doped (Gd, Y)Ba2Cu3O7-δ superconductor tapes with 25 mol% Zr addition were fabricated by metal organic chemical vapor deposition using a reel-to reel process. The optimal chemical composition range of (Gd, Y)Ba2Cu3O7-δ superconductor tapes with Zr content of 25 mol% to achieve critical current densities above 3.5 MA cm-2 at 77 K in zero applied magnetic field has been determined. A superconducting transition width (∆T c) as narrow as 0.4 K and an onset critical transition temperature (T c-onset) as high as 92 K were obtained in the 25 mol% Zr-added (Gd, Y)BaCuO superconductor tapes. Based on the mapped compositional phase diagram of the ∆Tc and lift factor, ∆T c in the range of 0.7-0.9 K is observed in 25 mol% Zr-added (Gd, Y)BaCuO superconductor tapes with a high lift factor.

  6. Diagnostic moléculaire du complexe Mycobacterium tuberculosis résistant à l'isoniazide et à la rifampicine au Burkina Faso

    PubMed Central

    Désire, Ilboudo; Cyrille, Bisseye; Florencia, Djigma; Souba, Diande; Albert, Yonli; Valerie, Bazie Jean Telesphore; Rebecca, Compaore; Charlemagne, Gnoula; Tamboura, Djibril; Rémy, Moret; Virginio, Pietra; Simplice, Karou Damintoti; Martial, Ouedraogo; Jacques, Simpore

    2015-01-01

    Introduction Cette étude a eu pour objectifs de diagnostiquer la tuberculose pulmonaire par l'examen microscopique et par la PCR des crachats et de déterminer les bases moléculaires de la résistance à la rifampicine et à l'isoniazide. Méthodes Le diagnostic du Complexe Mycobacterium Tuberculosis (CMTB) a été effectué par microscopie après coloration au Ziehl Nielsen et par PCR en temps réel en utilisant le kit d'identification du complexe MTB (Sacace Biotechnologie, Italie). Les résistances à la Rifampicine et à l'Isoniazide ont été étudiées par la technique de la PCR en utilisant le kit MTB résistance 8 (Sacace, Biotechnologie). Résultats Sur les 59 patients diagnostiqués pour la tuberculose pulmonaire, 59,3% étaient positifs en microscopie optique et 44,1% étaient positifs par PCR en Temps réel. Les résistances à la rifampicine (rpoB) et à l'isoniazide (katG et inhA) ont été observées chez 9 patients. La résistance à la rifampicine était due aux mutations (Asp516Val, Ser531Trp, Leu533Pro) et celle à l'isoniazide par les substitutions Ser315Thr du gène katG et C209T du gène inhA. Les multi résistances à la rifampicine et à l'isoniazide ont été observées dans 55,5% des échantillons et concernaient les associations: ropBAsp513Val + inhAC209T et rpoBLeu533Pro + katGSer315Thr. Conclusion La PCR en temps réel qui permet l'identification des allèles mutants rpoB, katG et inhA de M. tuberculosis est un outil de diagnostic épidémiologique de grande importance car elle permet de déterminer le niveau de résistance à la rifampicine et à l'isoniazide. PMID:26491516

  7. 5-Nitro-N 4,N 6-diphenyl­pyrimidine-4,6-diamine: polarized mol­ecules linked into π-stacked chains via three-centre C—H⋯(O)2 hydrogen bonds

    PubMed Central

    Rodríguez, Ricaurte; Nogueras, Manuel; Cobo, Justo; Glidewell, Christopher

    2009-01-01

    Mol­ecules of the title compound, C16H13N5O2, have no inter­nal symmetry despite the symmetric pattern of substitution in the pyrimidine ring. The intra­molecular distances indicate polarization of the electronic structure. There are two intra­molecular N—H⋯O hydrogen bonds and mol­ecules are linked into centrosymmetric dimers by pairs of three-centre C—H⋯(O)2 hydrogen bonds. These dimers are linked into chains by means of a π–π stacking inter­action. PMID:19726856

  8. 2-Amino-3-methyl-6-[meth­yl­(phen­yl)­amino]-5-nitro­pyrimidin-4(3H)-one: polarized mol­ecules within hydrogen-bonded sheets

    PubMed Central

    Rodríguez, Ricaurte; Nogueras, Manuel; Cobo, Justo; Glidewell, Christopher

    2009-01-01

    The pyrimidinone ring in the title compound, C12H13N5O3, is effectively planar, despite the presence of five substituents. The bond distances provide evidence for significant polarization of the electronic structure, with charge separation, and the mol­ecules are linked into sheets by a combination of N—H⋯O and N—H⋯π(arene) hydrogen bonds. Comparisons are made with the mol­ecular and supra­molecular structures of the precursor compound 2-amino-6-[meth­yl(phen­yl)amino]-5-nitro­pyrimidin-4(3H)-one. PMID:19726857

  9. Comment on "Synthesis, growth and characterization of a new metal-organic NLO material: Dibromo bis (L-proline) Cd(II)" [J. Mol. Struct. 1080 (2015) 37-43

    NASA Astrophysics Data System (ADS)

    Srinivasan, Bikshandarkoil R.; Naik, Madhavi Z.; Narvekar, Kedar U.

    2015-11-01

    The title paper by Boopathi and Ramasamy reports a study on the crystal growth and characterization of dibromobis(L-proline)cadmium(II) 1. Many points of criticism, concerning the crystal structure of 1 and the magnetic properties of 1, dibromobis(L-proline)zinc(II) 2 (J. Mol. Struc. 1033 (2013) 121-126) and diiodobis(2-aminopyridine)cadmium(II) 3 (J. Mol. Struc. 1042 (2013) 25-31) are described to show that compounds 1 to 3 are not soft magnets but instead diamagnetic solids.

  10. Building a conceptual framework for evaluating human-induced hydrological changes during the last millennium in the Mol-Dessel area (NE Belgium)

    NASA Astrophysics Data System (ADS)

    Beerten, Koen; Leterme, Bertrand; Jacques, Diederik

    2014-05-01

    pine plantations, would certainly have amplified the lowering of the groundwater table. In the course of the 20th century, the construction of sand pits and the development of new industries (build area) have probably compensated the gradual deforestation with respect to the local hydrology. The hydrological changes associated with the profound human-induced transformation of the landscape seem to have left traces in soil profiles. Clear discrepancies between the position of the present-day groundwater table and the position of palaeo-wetness indicators can be observed. References Beerten, K., Deforce, K., Mallants, D., 2012. Landscape evolution and changes in soil hydraulic properties at the decadal, centennial and millennial scale: A case study from the Campine area, northern Belgium. Catena, 95, 73-84. Vandersmissen, N., Beerten, K., Deforce, K., Vandenberghe, N., submitted. Late Quaternary (15 ka to present) development of a sandy landscape in the Mol area, Campine region, NE Belgium.

  11. Phase transformation and crystal growth behavior of 8mol% (SmO1.5, GdO1.5, and YO1.5) stabilized ZrO2 powders

    NASA Astrophysics Data System (ADS)

    Mahendran, R.; Kumaresh Babu, S. P.; Natarajan, S.; Manivannan, S.; Vallimanalan, A.

    2017-07-01

    Nanocrystalline powders of ZrO2-8mol%SmO1.5 (8SmSZ), ZrO2-8mol%GdO1.5 (8GdSZ), and ZrO2-8mol%YO1.5 (8YSZ) were prepared by a simple reverse-coprecipitation technique. Differential thermal analysis/thermogravimetry (DTA/TG), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), Raman spectroscopy, and high-resolution transmission electron microscopy (HRTEM) were used to study the phase transformation and crystal growth behavior. The DTA results showed that the ZrO2 freeze-dried precipitates crystallized at 529, 465, and 467°C in the case of 8SmSZ, 8GdSZ, and 8YSZ, respectively. The XRD and Raman results confirmed the presence of tetragonal ZrO2 when the dried precipitates were calcined in the temperature range from 600 to 1000°C for 2 h. The crystallite size increased with increasing calcination temperature. The activation energies were calculated as 12.39, 12.45, and 16.59 kJ/mol for 8SmSZ, 8GdSZ, and 8YSZ respectively.

  12. Effect of boron oxide addition on fibre drawing, mechanical properties and dissolution behaviour of phosphate-based glass fibres with fixed 40, 45 and 50 mol% P2O5

    PubMed Central

    Sharmin, Nusrat; Parsons, Andrew J; Rudd, Chris D

    2014-01-01

    Previous studies investigating manufacture of phosphate-based glass fibres from glasses fixed with P2O5 content less than 50 mol% showed that continuous manufacture without breakage was very difficult. In this study, nine phosphate-based glass formulations from the system P2O5-CaO-Na2O-MgO-B2O3 were prepared with P2O5 contents fixed at 40, 45 and 50 mol%, where Na2O was replaced by 5 and 10 mol% B2O3 and MgO and CaO were fixed to 24 and 16 mol%, respectively. The effect of B2O3 addition on the fibre drawing, fibre mechanical properties and dissolution behaviour was investigated. It was found that addition of 5 and 10 mol% B2O3 enabled successful drawing of continuous fibres from glasses with phosphate (P2O5) contents fixed at 40, 45 and 50 mol%. The mechanical properties of the fibres were found to significantly increase with increasing B2O3 content. The highest tensile strength (1200 ± 130 MPa) was recorded for 45P2O5-16CaO-5Na2O-24MgO-10B2O3 glass fibres. The fibres were annealed, and a comparison of the mechanical properties and mode of degradation of annealed and non-annealed fibres were investigated. A decrease in tensile strength and an increase in tensile modulus were observed for the annealed fibres. An assessment of the change in mechanical properties of both the annealed and non-annealed fibres was performed in phosphate-buffered saline (PBS) at 37℃ for 28 and 60 days, respectively. Initial loss of mechanical properties due to annealing was found to be recovered with degradation. The B2O3-containing glass fibres were found to degrade at a much slower rate as compared to the non-B2O3-containing fibres. Both annealed and non-annealed fibres exhibited a peeling effect of the fibre's outer layer during degradation. PMID:24939962

  13. Effect of boron oxide addition on fibre drawing, mechanical properties and dissolution behaviour of phosphate-based glass fibres with fixed 40, 45 and 50 mol% P2O5.

    PubMed

    Sharmin, Nusrat; Parsons, Andrew J; Rudd, Chris D; Ahmed, Ifty

    2014-11-01

    Previous studies investigating manufacture of phosphate-based glass fibres from glasses fixed with P2O5 content less than 50 mol% showed that continuous manufacture without breakage was very difficult. In this study, nine phosphate-based glass formulations from the system P2O5-CaO-Na2O-MgO-B2O3 were prepared with P2O5 contents fixed at 40, 45 and 50 mol%, where Na2O was replaced by 5 and 10 mol% B2O3 and MgO and CaO were fixed to 24 and 16 mol%, respectively. The effect of B2O3 addition on the fibre drawing, fibre mechanical properties and dissolution behaviour was investigated. It was found that addition of 5 and 10 mol% B2O3 enabled successful drawing of continuous fibres from glasses with phosphate (P2O5) contents fixed at 40, 45 and 50 mol%. The mechanical properties of the fibres were found to significantly increase with increasing B2O3 content. The highest tensile strength (1200 ± 130 MPa) was recorded for 45P2O5-16CaO-5Na2O-24MgO-10B2O3 glass fibres. The fibres were annealed, and a comparison of the mechanical properties and mode of degradation of annealed and non-annealed fibres were investigated. A decrease in tensile strength and an increase in tensile modulus were observed for the annealed fibres. An assessment of the change in mechanical properties of both the annealed and non-annealed fibres was performed in phosphate-buffered saline (PBS) at 37℃ for 28 and 60 days, respectively. Initial loss of mechanical properties due to annealing was found to be recovered with degradation. The B2O3-containing glass fibres were found to degrade at a much slower rate as compared to the non-B2O3-containing fibres. Both annealed and non-annealed fibres exhibited a peeling effect of the fibre's outer layer during degradation.

  14. Crystal structure of 6,7-dimeth­oxy-1-(4-nitro­phen­yl)quinolin-4(1H)-one: a mol­ecular scaffold for potential tubulin polymerization inhibitors

    PubMed Central

    Lien, Vegard Torp; Olberg, Dag Erlend; Klaveness, Jo; Görbitz, Carl Henrik

    2017-01-01

    The protein tubulin is central for maintaining normal cellular processes, and mol­ecules inter­fering with the tubulin dynamics have potential in the treatment of cancerous diseases. The title compound, C17H14N2O5, was prepared as a lead compound in a project dedicated to the development of therapeutic agents binding to the colchicine binding site on tubulin, thereby inter­fering with the cell division in cancer cells. It holds many of the main structural characteristics for colchicine binding and has the potential for further modification and functionalization. In the title mol­ecule, the benzene ring is inclined to the quinoline ring by 76.10 (8)°. In the crystal, mol­ecules are linked by two pairs of C—H⋯O hydrogen bonds, forming tubular-like arrangements, propagating along the direction of the diagonals of the ab plane, and enclosing R 2 2(26) and R 2 2(16) ring motifs. PMID:28316827

  15. New data on the presence of celestite into fossil bones from the uppermost Cretaceous Molí del Baró-1 site (Spain) and an alternative hypothesis on its origin

    NASA Astrophysics Data System (ADS)

    Piga, Giampaolo; Marmi, Josep; Galobart, Àngel; Brunetti, Antonio; Lasio, Barbara; Malfatti, Luca; Enzo, Stefano

    2016-05-01

    The Molí del Barò-1 site is located in south-central Pyrenees (Spain) and is dated to about 66.5 Ma (latest Cretaceous), just before the end Cretaceous mass extinction that wiped out most dinosaurs and many other groups of organisms. The site has yielded one of the richest fossil assemblages of the continental upper Maastrichtian from western Europe. A combined investigation by X-ray fluorescence (XRF), Fourier Transform Infrared spectroscopy attenuated total reflectance (FTIR-ATR) and powder X-ray diffraction (XRD), supplemented with the Rietveld analysis, was conducted on twenty-seven fossil bone samples from Molí del Baró-1 vertebrate-bearing fossil site to investigate taphonomy and diagenetic processes in terms of physico-chemical properties. The XRD analysis confirms the unusual presence of celestite and other rare sulphates in the bone structure. Previous explanations of the presence and sometimes abundance of celestite in the fossil bones from this site were based on the supposed total absence of marine water in the original depositionary environment. New geological information suggesting the possibility of marine influence allows formulating an alternative hypothesis focused on the peculiar environment of deposition of Molí del Baró-1 site.

  16. Crystal structure of 6,7-dimeth-oxy-1-(4-nitro-phen-yl)quinolin-4(1H)-one: a mol-ecular scaffold for potential tubulin polymerization inhibitors.

    PubMed

    Lien, Vegard Torp; Olberg, Dag Erlend; Klaveness, Jo; Görbitz, Carl Henrik

    2017-03-01

    The protein tubulin is central for maintaining normal cellular processes, and mol-ecules inter-fering with the tubulin dynamics have potential in the treatment of cancerous diseases. The title compound, C17H14N2O5, was prepared as a lead compound in a project dedicated to the development of therapeutic agents binding to the colchicine binding site on tubulin, thereby inter-fering with the cell division in cancer cells. It holds many of the main structural characteristics for colchicine binding and has the potential for further modification and functionalization. In the title mol-ecule, the benzene ring is inclined to the quinoline ring by 76.10 (8)°. In the crystal, mol-ecules are linked by two pairs of C-H⋯O hydrogen bonds, forming tubular-like arrangements, propagating along the direction of the diagonals of the ab plane, and enclosing R2(2)(26) and R2(2)(16) ring motifs.

  17. Estudio comparativo de las moléculas isovalentes de interés atmosférico CF3Cl y CF3Br y sus correspondientes halógenos aislados Cl y Br.

    NASA Astrophysics Data System (ADS)

    Mayor, E.; Velasco, A. M.; Martín, I.; Lavín, C.

    Los estados Rydberg moleculares han suscitado en los últimos años un creciente interés entre los espectroscopistas experimentales, motivado en parte por el desarrollo de nuevas técnicas espectroscópicas capaces de investigar estos estados altamente excitados electrónicamente. Los procesos de fotoabsorción que implican estados Rydberg en los derivados halogenados del metano son de gran importancia, debido a su abundancia en la atmósfera y a sus implicaciones medioambientales. Por ello, la obtención de datos relativos a sus fuerzas de oscilador es de gran interés. En este trabajo se aborda el estudio de dichas propiedades para las moléculas isovalentes CF3Cl y CF3Br. Ambas moléculas presentan idéntica estructura electrónica para el estado fundamental por lo que se espera que sus espectros Rydberg presenten grandes similitudes, en ausencia de perturbaciones. Por ello y dada la escasez de datos relativos a fuerzas de oscilador, hemos establecido la corrección de nuestros resultados en base a las analogías esperadas en las intensidades espectrales correspondientes a transiciones análogas. Por otro lado, Novak y col. [1] han encontrado experimentalmente un marcado carácter atómico en el espectro correspondiente a estas moléculas, siendo muy similar a los de los átomos de Cl y Br. Por ello en el presente trabajo, además de establecer la comparación entre ambas moléculas hemos buscado las similitudes con sus respectivos halógenos. Los cálculos relativos a las especies moleculares se han realizado utilizando la Metodología Molécular de Orbítales de Defecto Cuántico (MQDO) [2], mientras que para el estudio de los átomos de Cl y Br se empleó la versión relativista del método (RQDO) [3].

  18. Assessment of the FasciMol-ELISA in the detection of the trematode Fasciola hepatica in field-collected Galba cubensis: a novel tool for the malacological survey of fasciolosis transmission.

    PubMed

    Alba, Annia; Vázquez, Antonio A; Sánchez, Jorge; Fraga, Jorge; Hernández, Hilda; Martínez, Elizabeth; Marcet, Ricardo; Figueredo, Mabel; Sarracent, Jorge

    2016-01-16

    Fasciolosis is one of the food-borne neglected trematodioses that has reemerged as a human disease while its effects on domestic animal health remains of significant economic consideration. Being snail-borne disease, the accurate and time-saving epidemiological surveillance of the transmission foci where infected lymnaeid snails occur could be essential to effectively focus or redirect control strategies. For this purpose, the first monoclonal antibody-based immunoenzymatic assay to detect Fasciola hepatica-infected snails (FasciMol-ELISA) was recently developed and showed a high sensitivity and specificity when tested in an experimental F. hepatica - Galba cubensis system. Here, we surveyed populations of G. cubensis occurring in western Cuba for the assessment of the FasciMol-ELISA in determining natural F. hepatica infection in this intermediate host. A multiplex PCR, previously developed to detect F. hepatica in G. cubensis, was used for sample classification. Snail dissection method was also employed as screening technique. A Χ(2) test and a Kappa index were calculated to evaluate the positivity and the level of agreement between the FasciMol-ELISA and the snail dissection methods with the multiplex PCR, respectively. Galba cubensis was found in nine out of 12 sampled localities of which four were positive for F. hepatica infection as detected by both immunoenzymatic and PCR-based assays. The overall prevalence was higher than the natural infection rates previously reported for Cuban G. cubensis (range from 4.1 to 7.42% depending on the screening method). No significant differences were found between FasciMol-ELISA and multiplex PCR when determining parasite positivity (Χ(2) = 6.283; P = 0.0981) whereas an excellent agreement was also noted (Kappa = 0.8224). Our results demonstrate the importance of malacological surveys in assessing parasite transmission risk and constitute an alert on the need of accurate measures to control fasciolosis in

  19. Antimitotic activity of saponin fractions and extracts from RX. primulae, RX. saponariae and Sem. Hippocastani.

    PubMed

    Oświecimska, M; Sendra, J; Janeczko, Z

    1975-01-01

    The strongest biological activity in the Allium test was shown by Rx. Primulae. The inhibition of the linear growth of the onion roots affected with the extract from 0-2 g of Rx Primulae in 100 ml of water (W0-2) and with the 0-05% solution (S0-05) of the saponin fraction after 24 hrs was about 70% of the blanc halves. The inhibition of mitose affected with W0-2 and S0-05 was 90% and 80% respectively.

  20. Product rotational angular momentum polarization of H+FCl (v=0-5; j=0, 3, 6, 9) → HF+Cl and HCl+F at Erel=0.5-20 kcal mol(-1).

    PubMed

    Chao Wu, Victor Wei-Keh

    2015-12-01

    The rotational angular momentum polarizations of product molecules of the title reactions on the ground potential energy surface 1 (2)A' of DHTSN [Deskevic et al. J Chem Phys 2006, 124, 224303] have been studied using the quasi-classical trajectory method. Reaction dynamic results of the HF product channel comparing with another channel of HCl with 100,000 trajectories can be accurately resolved. We show the value of the polar p(ϑr) in the range of 0° ≤ ϑr ≤ 180(°), azimuthal p(φr) in the range of 0° ≤ φr ≤ 360(°), and dihedral p(ϑr, φr) in the ranges of 0(°) ≤ ϑr ≤ 180(°) and 0(°) ≤ φr ≤ 360(°); the angular distributions of the product molecules HF and HCl at relative Erel = 0.5, 1, 2, 5, 10, 15, and 20 kcal mol(-1); and four polarization-dependent differential cross sections (PDDCSs) of HF and HCl at Erel = 0.5, 1, 2, 5, 10, and 15 kcal mol(-1). p(φr) distributions at v = 0-5, and j = 0, 3, 6, 9 at every Erel are plotted cylindrically together. The stereo dynamic transformation reaction dependent upon the rovibrational states of the reactant molecule FCl and its relative translational energies around 0.5-5 kcal mol(-1) can be significantly differentiated. Translational and rovibrational enhancements of the title reactions on both early barrier potential energy surfaces have been shown in great detail and clarified. Reaction mechanisms of forward and backward scattering of the product molecules HF and HCl, respectively, have been obtained. Graphical Abstract H + FCl → either HF + Cl (left) or HCl + F (right) is moving along a trajectory on the respective PES.

  1. Hirshfeld analysis and mol­ecular docking with the RDR enzyme of 2-(5-chloro-2-oxoindolin-3-yl­idene)-N-methyl­hydrazinecarbo­thio­amide

    PubMed Central

    Velasques, Jecika Maciel; Gervini, Vanessa Carratu; Kickofel, Lisliane; de Farias, Renan Lira

    2017-01-01

    The acetic acid-catalyzed reaction between 5-chloro­isatin and 4-methyl­thio­semicarbazide yields the title compound, C10H9ClN4OS (I) (common name: 5-chloro­isatin-4-methyl­thio­semicarbazone). The mol­ecule is nearly planar (r.m.s. deviation = 0.047 Å for all non-H atoms), with a maximum deviation of 0.089 (1) Å for the O atom. An S(6) ring motif formed by an intra­molecular N—H⋯O hydrogen bond is observed. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, forming chains propagating along the a-axis direction. The chains are linked by N—H⋯S hydrogen bonds, forming a three-dimensional supra­molecular structure. The three-dimensional framework is reinforced by C—H⋯π inter­actions. The absolute structure of the mol­ecule in the crystal was determined by resonant scattering [Flack parameter = 0.006 (9)]. The crystal structure of the same compound, measured at 100 K, has been reported on previously [Qasem Ali et al. (2012 ▸). Acta Cryst. E68, o964–o965]. The Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H⋯H (23.1%), H⋯C (18.4%), H⋯Cl (13.7%), H⋯S (12.0%) and H⋯O (11.3%) inter­actions. A mol­ecular docking evaluation of the title compound with the ribonucleoside diphosphate reductase (RDR) enzyme was carried out. The title compound (I) and the active site of the selected enzyme show Cl⋯H—C(LYS140), Cg(aromatic ring)⋯H—C(SER71), H⋯O—C(GLU200) and FeIII⋯O⋯FeIII inter­molecular inter­actions, which suggests a solid theoretical structure–activity relationship. PMID:28529780

  2. Mol-Gastronomie Mayonnaise, Aioli & Co

    NASA Astrophysics Data System (ADS)

    Vilgis, Thomas

    2004-09-01

    Hätten Sie einmal Lust auf selbst gemachte Mayonnaise? Oder ein cremiges, nach Knoblauch duftendes Aioli? Mögen Sie Fisch und eine kräftige Remoulade? Kein Problem, vor allem für Physiker, denn sie wissen, was zu tun ist, schließlich gehorchen all diese Kulinarien bestimmten molekularen Prinzipien.

  3. Translational, vibrational, rotational enhancements and alignments of reactions H + ClF (v = 0-5, j = 0,3,6,9) → HCl + F and HF + Cl, at Erel = 0.5-20 kcal/mol

    NASA Astrophysics Data System (ADS)

    Victor Wei-Keh, Chao(Wu

    2013-10-01

    Quasi-classical trajectory calculations of the title reactions H + ClF (v = 0-5, j = 0,3,6,9) → HCl + F and H + ClF (v = 0-5, j = 0,3,6,9) → HF + Cl at Erel = 0.5 kcal/mol-20 kcal/mol on ground potential energy surface DHTSN of 1 2A' [M. P. Deskevich, M. Y. Hayes, K. Takahashi, R. T. Skodje and D. J. Nesbitt, J. Chem. Phys. 124, 224303 (2006)] are performed. Potential energy surfaces derived from DHTSN for the title reactions are obtained, and compared with that of DHTSN for the reaction F + HCl → HF + Cl. Both potential energy surfaces have an early barrier pattern. Integral cross sections and alignments of product molecules HCl and HF dependent on the internal energy states v and j of reactant molecule ClF are obtained and compared. Translational, vibrational, and rotational energy specific translational enhancements of the reactant molecule ClF of the title reactions are found. Reaction mechanisms of the title reactions according to the respective potential energy contours are further found and explained. Reasons of simultaneous translational and vibrational enhancements are clarified.

  4. An x-ray photoemission electron microscopy study of the formation of Ti-Al phases in 4 mol% TiCl3 catalyzed NaAlH4 during high energy ball milling

    NASA Astrophysics Data System (ADS)

    Dobbins, Tabbetha; Abrecht, Mike; Uprety, Youaraj; Moore, Kristan

    2009-05-01

    This study reports reaction pathways to form TiAlx metallic complexes during the high energy ball milling of 4 mol% TiCl3 with NaAlH4 powders determined using local structure analysis of Tix+ and Alx+ species. Using x-ray photoemission electron microscopy (XPEEM) and x-ray diffraction (XRD), the oxidation state of Alx+ and Tix+ and the crystalline compounds existing in equilibrium with NaAlH4 were tracked for samples milled for times of 0 (i.e. mixing), 5, and 25 min. XPEEM analysis of the Al K edge after 5 min of milling reveals that Al remains in the 3+ oxidation state (i.e. in NaAlH4) around Ti0-rich regions of the sample. After 25 min of high energy milling, Ti0 has reacted with Al3+ (in nearby NaAlH4) to form TiAlx complexes. This study reports the pathway for TiAlx complex formation during milling of 4 mol% TiCl3 catalyzed NaAlH4 to be as follows: (1) Ti3+ reduces to Ti0 (with Al3+ near Ti0 regions) and (2) Ti0 reacts with Al3+ in NaAlH4 to form TiAlx complexes.

  5. Crystal structure, Hirshfeld analysis and mol-ecular docking with the vascular endothelial growth factor receptor-2 of (3Z)-5-fluoro-3-(hy-droxy-imino)-indolin-2-one.

    PubMed

    Martins, Bianca Barreto; Bresolin, Leandro; de Farias, Renan Lira; de Oliveira, Adriano Bof; Gervini, Vanessa Carratu

    2017-07-01

    The reaction between 5-fluoro-isatin and hydroxyl-amine hydro-chloride in acidic ethanol yields the title compound, C8H5FN2O2, whose mol-ecular structure matches the asymmetric unit and is nearly planar with an r.m.s. deviation for the mean plane through all non-H atoms of 0.0363 Å. In the crystal, the mol-ecules are linked by N-H⋯N, N-H⋯O and O-H⋯O hydrogen-bonding inter-actions into a two-dimensional network along the (100) plane, forming rings with R2(2) (8) and R1(2) (5) graph-set motifs. The crystal packing also features weak π-π inter-actions along the [100] direction [centroid-to-centroid distance 3.9860 (5) Å]. Additionally, the Hirshfeld surface analysis indicates that the major contributions for the crystal structure are the O⋯H (28.50%) and H⋯F (16.40%) inter-actions. An in silico evaluation of the title compound with the vascular endothelial growth factor receptor-2 (VEGFR-2) was carried out. The title compound and the selected biological target VEGFR-2 show the N-H⋯O(GLU94), (CYS96)N-H⋯O(isatine) and (PHE95)N-H⋯O(isatine) inter-molecular inter-actions, which suggests a solid theoretical structure-activity relationship.

  6. Electrical and mechanical properties of ZrO{sub 2}(2 mol% Y{sub 2}O{sub 3})/WSi{sub 2} composites and their laminated materials

    SciTech Connect

    Muraoka, Yoshiyuki; Kawahara, Satoshi; Hirota, Ken; Yamaguchi, Osamu

    1996-04-01

    Well-densified composites with the compositions ZrO{sub 2}(2Y)/WSi{sub 2} = 60/40 and 80/20 mol% have been fabricated by hot isostatic pressing for 2 h at 1,500 C and 196 MPa. Electric resistivities ({rho}) of the two composites are very different; the former and latter composites correspond to metallic and insulating materials, respectively. The properties are strongly dependent on the textures. Laminated materials with the ZrO{sub 2}(2Y)/WSi{sub 2} = (60/40)/(80/20)/(60/40) mol% have been prepared by the same technique. Overall electric resistivities in directions perpendicular and parallel to the interfaces have been determined to be {rho}{sub {perpendicular}} {approx} 1 {times} 10{sup 11} {Omega} {center_dot} cm and {rho}{sub {parallel}} {approx} 1 {times} 10{sup {minus}4} {Omega} {center_dot} cm, respectively. Residual stress as much as {approx} 150 MPa is induced in the interfaces. The fracture toughness (K{sub Ic}) is greatly affected by the residual stress.

  7. Crystal and mol-ecular structure of (2Z,5Z)-3-(2-meth-oxy-phen-yl)-2-[(2-meth-oxy-phen-yl)imino]-5-(4-nitro-benzyl-idene)thia-zolidin-4-one.

    PubMed

    Djafri, Ahmed; Chouaih, Abdelkader; Daran, Jean-Claude; Djafri, Ayada; Hamzaoui, Fodil

    2017-04-01

    In the title compound, C24H19N3O5S, the thia-zole ring (r.m.s. deviation = 0.012 Å) displays a planar geometry and is surrounded by three fragments, two meth-oxy-phenyl and one nitro-phenyl. The thia-zole ring is almost in the same plane as the nitro-phenyl ring, making a dihedral angle of 20.92 (6)°. The two meth-oxy-phenyl groups are perpendicular to the thia-zole ring [dihedral angles of 79.29 (6) and 71.31 (7)° and make a dihedral angle of 68.59 (7)°. The mol-ecule exists in an Z,Z conformation with respect to the C=N imine bond. In the crystal, a series of C-H⋯N, C-H⋯O and C-H⋯S hydrogen bonds, augmented by several π-π(ring) inter-actions, produce a three-dimensional architecture of mol-ecules stacked along the b-axis direction. The experimentally derived structure is compered with that calculated theoretically using DFT(B3YLP) methods.

  8. 1-[(Anthracen-9-yl)carbon-yl]-2,7-di-meth-oxy-naphthalene: a chain-like structure composed of face-to-face type dimeric mol-ecular aggregates.

    PubMed

    Siqingaowa; Tsumuki, Takehiro; Ogata, Kazuki; Yonezawa, Noriyuki; Okamoto, Akiko

    2016-12-01

    The asymmetric unit of the title compound, C27H20O3, contains two independent mol-ecules (A and B). The anthracene ring system is connected to the 2,7-di-meth-oxy-naphthalene core in a twisted manner, with dihedral angles of 86.38 (5) and 79.36 (8)°, respectively, for conformers A and B. In the crystal, face-to-face type dimeric mol-ecular aggregates of each conformer are observed. The dimer of conformer A is formed by two pairs of C-H⋯π inter-actions, and that of conformer B by a pair of (sp(2))C-H⋯O hydrogen bonds. The dimers of conformer A are linked to each other via a π-π stacking inter-action between the anthracene rings to form a chain along the b axis and the chains are aligned along the c axis, forming a sheet structure. The dimers of conformer B are connected to each other via a couple of C-H⋯π inter-actions to form a chain along the b axis. The chains are aligned along the c axis through (sp(2))C-H⋯O=C hydrogen bonds, forming a sheet parallel to the bc plane. The sheets of conformers A and B are alternately stacked along the a axis via two kinds of inter-molecular (sp(2))C-H⋯O=C hydrogen bonds.

  9. Final report on COOMET.QM-S1 (COOMET project no 483/RU/09): Supplementary comparison of primary standard gas mixtures: Nitrogen monoxide in nitrogen (50 µmol/mol)

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Kustikov, Y. A.; Kolobova, A. V.; Shor, N. B.; Efremova, O. V.; Rozhnov, M. S.; Melnyk, D. M.; Kozia, V. G.; Shpilnyi, S. A.; Petryshyn, P. V.; Iakubov, S. E.; Kluchits, A. S.; Ananyin, V. N.; Mironchik, A. M.; Mokhnach, M. V.; Valkova, M.; Stovcik, V.; Walden, J.; Augusto, C. R.; Fioravante, A. L.; Ribeiro, C. C.; Sobrinho, D. C. G.; Oudwater, R. J.; da Cunha, V. S.

    2014-01-01

    Nitrogen monoxide is one of the main contaminants present in the atmospheric air due to emissions of vehicles and power stations. Taking into account the positive experience of VNIIM in the pilot study CCQM-P73 (Nitrogen monoxide gas standards, 30 µmol/mol to 70 µmol/mol), a COOMET project (No 483/RU/09) on the subject was decided and registered in the KCDB as supplementary comparison COOMET.QM-S1. This involved six National Metrology Institutes, aiming to consolidate or support their Calibration and Measurement Capabilities in this field. It was found that most of the results were consistent with the reference (gravimetric) values, with observed differences not exceeding ±1.3% and not exceeding either the appropriate assigned expanded uncertainties. There was, however, one exception: the INMETRO difference from the reference value is slightly higher than the expended uncertainty. The mixtures prepared for this exercise were found to be stable during about one year within the uncertainty of the measurements. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by COOMET, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  10. Structural analysis of xSrO-(50 - x)CaO-50P2O5 glasses with x=0, 5, or 10 mol% for potential use in a local delivery system for osteomyelitis treatment.

    PubMed

    Comeau, P A; Filiaggi, M J

    2016-01-01

    The introduction of ions into a local delivery matrix is one method of managing degradation and subsequent release of the incorporated therapeutic agents. Of interest in this study was whether we could modify the structural nature of calcium polyphosphate (CPP) glass and the subsequent therapeutic potential of this local delivery matrix with inclusion of strontium (Sr). We found that adding 10 mol% Sr significantly increased the density and chain length of the glass. There was no significant impact of Sr doping on the subsequent loading of vancomycin into the matrix, or the matrix porosity. The noted differences in structural stability, ion release, and vancomycin release between the un-doped CPP matrices and 10 mol% Sr-doped CPP matrices in vitro are likely a result of a decrease in glass disorder upon Sr addition to the glass and preferential retention of Sr over Ca during matrix degradation. This study has provided further evidence that Sr incorporation may serve to both manipulate antibiotic release from the amorphous CPP matrix and provide a potential source of therapeutic ions for enhanced bone regeneration.

  11. KEY COMPARISON: Final report on international key comparison CCQM-K65: Gas standards containing methyl and ethyl mercaptans (at the level of 20-30 µmol/mol) in methane

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Kustikov, Y. A.; Vishnyakov, I. M.; Pavlov, M. V.; Efremova, O. V.; Woo, Jin-Chun; Kim, Yong-Doo; Wessel, Rob M.; Ziel, Paul R.; Milton, Martin J. T.; Vargha, G.; Brown, A.; Uprichard, Ian

    2010-01-01

    The key comparison CCQM-K65 was intended to compare the capabilities for the preparation and value assignment of gas standards for methyl and ethyl mercaptans in methane, maintained at the participating national metrological institutes: VNIIM (Russia), KRISS (Korea), VSL (Netherlands) and NPL (United Kingdom). The range of the nominal amount of substance fractions of the comparison gas mixtures was 20 µmol/mol to 30 µmol/mol, which is close to regulatory level (in several countries including Russia) for mercaptans in odorated natural gas. This comparison was proposed at the 12th GAWG meeting in October 2004 and was conducted in 2008. Conclusions are as follows: The results of all laboratories are consistent with the reference values. The observed differences between the reference and reported values are within +/-0.9% for methyl mercaptan and +/-0.75% for ethyl mercaptan relative to the gravimetric values, and do not exceed the appropriate assigned expanded uncertainties. The prepared mixtures were found to be stable during about a year within the uncertainty of the measurements. The gravimetric values were successfully validated with a dynamic method. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (MRA).

  12. New SI-traceable reference gas mixtures for sulfur hexafluoride (SF6) at the pmol/mol level using static and dynamic preparation methods and comparison to existing scales

    NASA Astrophysics Data System (ADS)

    Wyss, Simon A.; Guillevic, Myriam; Vicar, Martin; Nieuwenkamp, Gerard; Vollmer, Martin K.; Pascale, Céline; Reimann, Stefan; Niederhauser, Bernhard; Emmenegger, Lukas

    2017-04-01

    We developed two SI-traceable methods, using both static and dynamic preparation steps, to produce reference gas mixtures for sulfur hexafluoride (SF6) in gas cylinders at pmol/mol level. This research activity is conducted under the framework of the European EMRP HIGHGAS project, in support of the high quality measurements of this important greenhouse gas in the earth's atmosphere. In the method used by the Czech Metrology Institute (CMI) a parent mixture of SF6 in synthetic air was produced in an aluminium cylinder at VSL as a first step. This mixture was produced gravimetrically according to ISO 6142 at an amount fraction of 1 μmol/mol. In the second step this primary standard was further diluted to near-ambient amount fraction, with the use of a three-step dilution system and directly pressurised into aluminium cylinders to a pressure of 10 bars. The second method used by the Federal Institute of Metrology (METAS) has already been applied to other fluorinated gases such as HFC-125 and HFC-1234yf. In this method a highly concentrated mixture is produced by spiking a purified synthetic air (matrix gas) with SF6 from a permeation device. The mass loss of SF6 in the permeation device is observed by a magnetic suspension balance. In a second step this mixture is diluted with matrix gas to the desired concentrations. All flows are controlled with mass flow controllers. The diluted gas was transferred into Silconert2000-coated stainless steel cylinders by cryo-filling. The final gas mixtures at near-ambient amount fraction were measured on a Medusa gas chromatography-mass spectrometry system (Medusa-GC/MS) against working standards calibrated on existing scales of the Scripps Institution of Oceanography (SIO) and compared to other scales [1]. The agreement of the assigned values by the CMI and METAS, with the measured values referenced on the SIO scale was excellent. This results show that with this methods we are able to produce accurate SI-traceable gas mixtures at

  13. Study of the interactions of molten sodium nitrate-potassium nitrate 50 mol % mixture with water vapor and carbon dioxide in air. Final report, June 2, 1980-June 30, 1981

    SciTech Connect

    White, S.H.; Twardoch, U.M.

    1981-09-01

    The interactions of aerial components such as water, carbon dioxide, and oxygen with the binary 50 mol % mixture of sodium nitrate and potassium nitrate have been studied in the temperature range 300 to 600/sup 0/C using electrochemical methods. In addition, the behavior of nitrite ions in this melt was investigated electrochemically. By judicious choice of techniques, in situ electroanalysis was possible and the necessary relevant data to accomplish this is presented, as well as insight into the corresponding electrochemical mechanisms associated with the electroactive species. The influence of each atmospheric component was examined separately. At temperatures above 300/sup 0/C, nitrite ions are found to accumulate due to thermal decomposition of the nitrate. Water is highly soluble in the salt mixture, but no hydrolytic reactions were observed. Two methods of in situ analysis for water are described. Pure carbon dioxide is found to attack the melt at all temperatures above 250/sup 0/C producing carbonate. (LEW)

  14. Thermo-optic dispersion formula for the ordinary wave in 5 mol% MgO doped LiNbO3 and its application to temperature insensitive second-harmonic generation

    NASA Astrophysics Data System (ADS)

    Umemura, Nobuhiro; Matsuda, Daisuke

    2016-05-01

    We report the high accuracy thermo-optic dispersion formula for the ordinary wave of 5 mol% MgO doped congruent LiNbO3 (MgO:LiNbO3), which reproduces well our experimental data for the temperature-dependent birefringent phase-matching (BPM) and quasi-phase-matching (QPM) conditions with the oo-e, oo-o, and oe-o interactions in the 0.41-3.7 μm range. In addition, we found the temperature insensitive quasi-phase-matched second-harmonic generation (QPM/SHG) points exist in periodically poled MgO:LiNbO3 (MgO:PPLN) with the oo-o and oe-o interactions for the first time.

  15. Different cation-protonation patterns in mol­ecular salts of unsymmetrical dimethyhydrazine: C2H9N2·Br and C2H9N2·H2PO3

    PubMed Central

    Katinaitė, Judita; Harrison, William T. A.

    2016-01-01

    We describe the syntheses and crystal structures of two mol­ecular salts containing the 1,1-di­methyl­hydrazinium cation, namely 1,1-di­methyl­hydrazin-1-ium bromide, C2H9N2 +·Br−, (I), and 2,2-di­methyl­hydrazin-1-ium di­hydrogen phosphite, C2H9N2 +·H2PO3 −, (II). In (I), the cation is protonated at the methyl­ated N atom and N—H⋯Br hydrogen bonds generate [010] chains in the crystal. In (II), the cation is protonated at the terminal N atom and cation-to-anion N—H⋯O and anion-to-anion O—H⋯O hydrogen bonds generate (001) sheets. PMID:27536415

  16. Single crystals of Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3}-35 mol% PbTiO from polycrystalline precursors

    SciTech Connect

    Li, T.; Scotch, A.M.; Chan, H.M.; Harmer, M.P.; Park, S.E.; Shrout, T.R.; Michael, J.R.

    1998-01-01

    A potentially more cost-efficient method of growing single-crystal relaxor-based ferroelectric materials has been investigated. Seed single crystals of Pb(Mg{sub 1/3}Nb{sub 2/3})O{sub 3} (PMN)-35 mol% PbTiO{sub 3} (PT) were embedded within polycrystalline powders and annealed at temperatures from 900--1,200 C. The boundary of the single crystal migrated through the polycrystal matrix under the influence of grain boundary curvature; growth distances of several millimeters were observed, verifying the feasibility of the approach. The grown single crystals exhibited macroscopic cubic growth morphologies with (100) faces. Strain levels as high as 0.68% under an electric field of 30 kV/cm were observed in initial measurements.

  17. 6-Isopropyl-3-phenyl-5-(p-tol­yloxy)-3H-1,2,3-triazolo[4,5-d]pyrimidin-7(6H)-one: whole-mol­ecule disorder

    PubMed Central

    Zeng, Xiao-Hua; Deng, Shou-Heng; Chen, Ping; Wang, Hong-Mei; Gao, Hai-Tao

    2009-01-01

    The title compound, C20H19N5O2, exhibits whole-mol­ecule disorder the refined ratios of the two components being 0.57 (2):0.43 (2). In the major component, the essentially planar [maximum deviation 0.033 (17) Å] fused pyrimidine and triazole ring system forms a dihedral angle of 10.5 (3)° with the phenyl ring, while in the minor component of disorder this angle is 27.5 (5)°. The crystal structure is stabilized by π–π stacking inter­actions between symmetry-related triazole and pyrimidine rings, with centroid–centroid distances of 3.594 (10) Å. PMID:21578267

  18. Crystal structure, Hirshfeld analysis and mol­ecular docking with the vascular endothelial growth factor receptor-2 of (3Z)-5-fluoro-3-(hy­droxy­imino)­indolin-2-one

    PubMed Central

    Martins, Bianca Barreto; Bresolin, Leandro; de Farias, Renan Lira; de Oliveira, Adriano Bof; Gervini, Vanessa Carratu

    2017-01-01

    The reaction between 5-fluoro­isatin and hydroxyl­amine hydro­chloride in acidic ethanol yields the title compound, C8H5FN2O2, whose mol­ecular structure matches the asymmetric unit and is nearly planar with an r.m.s. deviation for the mean plane through all non-H atoms of 0.0363 Å. In the crystal, the mol­ecules are linked by N—H⋯N, N—H⋯O and O—H⋯O hydrogen-bonding inter­actions into a two-dimensional network along the (100) plane, forming rings with R22(8) and R12(5) graph-set motifs. The crystal packing also features weak π–π inter­actions along the [100] direction [centroid-to-centroid distance 3.9860 (5) Å]. Additionally, the Hirshfeld surface analysis indicates that the major contributions for the crystal structure are the O⋯H (28.50%) and H⋯F (16.40%) inter­actions. An in silico evaluation of the title compound with the vascular endothelial growth factor receptor-2 (VEGFR-2) was carried out. The title compound and the selected biological target VEGFR-2 show the N—H⋯O(GLU94), (CYS96)N—H⋯O(isatine) and (PHE95)N—H⋯O(isatine) inter­molecular inter­actions, which suggests a solid theoretical structure–activity relationship. PMID:28775867

  19. Flaxseed oil supplementation manipulates correlations between serum individual mol % free fatty acid levels and insulin resistance in type 2 diabetics. Insulin resistance and percent remaining pancreatic β-cell function are unaffected.

    PubMed

    Barre, D E; Mizier-Barre, K A; Griscti, O; Hafez, K

    2016-10-01

    Elevated total serum free fatty acids (FFAs) concentrations have been suggested, controversially, to enhance insulin resistance and decrease percent remaining β-cell function. However, concentrations of individual serum FFAs have never been published in terms of their relationship (correlation) to homeostatic model assessment-insulin resistance (HOMA-IR) and percent remaining β-cell function (HOMA-%β) in the type 2 diabetics (T2Ds). Alpha-linolenic acid consumption has a negative correlation with the insulin resistance, which in turn is negatively correlated with the remaining β-cell function. The primary objective was to test the hypothesis that there would be different relationship (correlation) between the blood serum individual free FFA mol % levels and HOMA-IR and/or HOMA-%β in T2D. The secondary objective was to test the hypothesis that flaxseed oil, previously being shown to be ineffective in the glycemic control in T2Ds, may alter these correlations in a statistically significant manner as well as HOMA-IR and/or HOMA-%β. Patients were recruited via a newspaper advertisement and two physicians have been employed. All the patients came to visit one and three months later for a second visit. At the second visit, the subjects were randomly assigned (double blind) to flaxseed or safflower oil treatment for three months, until the third visit. Different statistically significant correlations or trends towards among some serum individual free FFA mol % levels and HOMA-IR and HOMA-%β, pre- and post-flaxseed and safflower oil supplementation were found. However, flaxseed oil had no impact on HOMA-IR or HOMA-%β despite statistically significant alterations in correlations compared to baseline HOMA-IR. The obtained data indicate that high doses of flaxseed oil have no statistically significant effect on HOMA-IR or HOMA-%β in T2Ds, probably due to the additive effects of negative and positive correlations.

  20. 1-[(Anthracen-9-yl)carbon­yl]-2,7-di­meth­oxy­naphthalene: a chain-like structure composed of face-to-face type dimeric mol­ecular aggregates

    PubMed Central

    Siqingaowa; Tsumuki, Takehiro; Ogata, Kazuki; Yonezawa, Noriyuki; Okamoto, Akiko

    2016-01-01

    The asymmetric unit of the title compound, C27H20O3, contains two independent mol­ecules (A and B). The anthracene ring system is connected to the 2,7-di­meth­oxy­naphthalene core in a twisted manner, with dihedral angles of 86.38 (5) and 79.36 (8)°, respectively, for conformers A and B. In the crystal, face-to-face type dimeric mol­ecular aggregates of each conformer are observed. The dimer of conformer A is formed by two pairs of C—H⋯π inter­actions, and that of conformer B by a pair of (sp 2)C—H⋯O hydrogen bonds. The dimers of conformer A are linked to each other via a π–π stacking inter­action between the anthracene rings to form a chain along the b axis and the chains are aligned along the c axis, forming a sheet structure. The dimers of conformer B are connected to each other via a couple of C—H⋯π inter­actions to form a chain along the b axis. The chains are aligned along the c axis through (sp 2)C—H⋯O=C hydrogen bonds, forming a sheet parallel to the bc plane. The sheets of conformers A and B are alternately stacked along the a axis via two kinds of inter­molecular (sp 2)C—H⋯O=C hydrogen bonds. PMID:27980839

  1. Oxygen isotope systematics in the aragonite-CO2-H2O-NaCl system up to 0.7 mol/kg ionic strength at 25 °C

    USGS Publications Warehouse

    Kim, Sang-Tae; Gebbinck, Christa Klein; Mucci, Alfonso; Coplen, Tyler B.

    2014-01-01

    To investigate the oxygen isotope systematics in the aragonite-CO2-H2O-NaCl system, witherite (BaCO3) was precipitated quasi-instantaneously and quantitatively from Na-Cl-Ba-CO2 solutions of seawater-like ionic strength (I = 0.7 mol/kg) at two pH values (~7.9 and ~10.6) at 25 °C. The oxygen isotope composition of the witherite and the dissolved inorganic carbon speciation in the starting solution were used to estimate the oxygen isotope fractionations between HCO3¯ and H2O as well as between CO3 2 and H2O. Given the analytical error on the oxygen isotope composition of the witherite and uncertainties of the parent solution pH and speciation, oxygen isotope fractionation between NaHCO3° and HCO3¯, as well as between NaCO3¯ and CO3 2, is negligible under the experimental conditions investigated. The influence of dissolved NaCl concentration on the oxygen isotope fractionation in the aragonite-CO2-H2O-NaCl system also was investigated at 25 °C. Aragonite was precipitated from Na-Cl-Ca-Mg-(B)-CO2 solutions of seawater-like ionic strength using passive CO2 degassing or constant addition methods. Based upon our new experimental observations and published experimental data from lower ionic strength solutions by Kim et al. (2007b), the equilibrium aragonite-water oxygen isotope fractionation factor is independent of the ionic strength of the parent solution up to 0.7 mol/kg. Hence, our study also suggests that the aragonite precipitation mechanism is not affected by the presence of sodium and chloride ions in the parent solution over the range of concentrations investigated.

  2. Contribution of seismic processing to put up the scaffolding for the 3-dimensional study of deep sedimentary basins: the fundaments of trans-national 3D modelling in the project GeoMol

    NASA Astrophysics Data System (ADS)

    Capar, Laure

    2013-04-01

    Within the framework of the transnational project GeoMol geophysical and geological information on the entire Molasse Basin and on the Po Basin are gathered to build consistent cross-border 3D geological models based on borehole evidence and seismic data. Benefiting from important progress in seismic processing, these new models will provide some answers to various questions regarding the usage of subsurface resources, as there are geothermal energy, CO2 and gas storage, oil and gas production, and support decisions-making to national and local administrations as well as to industries. More than 28 000 km of 2D seismic lines are compiled reprocessed and harmonized. This work faces various problems like the vertical drop of more than 700 meters between West and East of the Molasse Basin and to al lesser extent in the Po Plain, the heterogeneities of the substratum, the large disparities between the period and parameters of seismic acquisition, and depending of their availability, the use of two types of seismic data, raw and processed seismic data. The main challenge is to harmonize all lines at the same reference level, amplitude and step of signal processing from France to Austria, spanning more than 1000 km, to avoid misfits at crossing points between seismic lines and artifacts at the country borders, facilitating the interpretation of the various geological layers in the Molasse Basin and Po Basin. A generalized stratigraphic column for the two basins is set up, representing all geological layers relevant to subsurface usage. This stratigraphy constitutes the harmonized framework for seismic reprocessing. In general, processed seismic data is available on paper at stack stage and the mandatory information to take these seismic lines to the final stage of processing, the migration step, are datum plane and replacement velocity. However several datum planes and replacement velocities were used during previous processing projects. Our processing sequence is to

  3. Silicate speciation in H2O-Na2O-SiO2 fluids from 3 to 40 mol% SiO2, to 600 °C and 2 GPa

    NASA Astrophysics Data System (ADS)

    Steele-MacInnis, Matthew; Schmidt, Christian

    2014-07-01

    The silicate speciation in H2O-Na2O-SiO2 fluids was studied in situ up to 600 °C and 2.0 GPa using Raman spectroscopy and a Bassett-type hydrothermal diamond-anvil cell. Fluid compositions ranged from 3 to 40 mol% SiO2, with various Na/Si ratios. The main trends observed in Raman spectra of fluids with increasing SiO2 concentration include (1) decrease in the intensity of the ∼770 cm-1 band (monomer, Q0, symmetric stretch); (2) increase in the intensity of the ∼1050 cm-1 band (bridging oxygen Si-O-Si antisymmetric stretch) and the bands at ∼450-600 cm-1 (bridging oxygen Si-O-Si bending modes); and (3) increase in spectral contributions at ∼800-1000 cm-1 from stretching vibrations of Q1, Q2 and Q3 species. These trends are interpreted to represent decrease in the proportion of Q0 monomers, and increase in the proportions of Q1 and Q2 (±Q3) species, with increasing silicate concentration in the fluid up to 40 mol% SiO2. Raman spectra in the range of tetrahedral Si-O stretching vibrations (700-1200 cm-1) exhibit little discernable difference with changing Na/Si ratio, when compared at constant molar concentration of SiO2. Particularly at lower Na/Si ratio, increasing silicate concentration also results in increasing relative intensity of the Raman signal of O-H stretching vibrations at about 3300 cm-1, suggesting increased intermolecular hydrogen bonding between H2O molecules and/or oxygen atoms belonging to silicate species. These results suggest that silicate in hydrous fluids in the deep Earth remains occurs predominately as partly polymerized, Q1 and Q2 species up to high silicate concentrations, providing an opportune medium for mobilizing high field-strength and other elements in the lithosphere.

  4. Multi-approach mapping to help spatial planning and management of the kelp species L. digitata and L. hyperborea: Case study of the Molène Archipelago, Brittany

    NASA Astrophysics Data System (ADS)

    Bajjouk, Touria; Rochette, Sébastien; Laurans, Martial; Ehrhold, Axel; Hamdi, Anouar; Le Niliot, Philippe

    2015-06-01

    The Molène Archipelago in Brittany (France) hosts one of the largest kelp forests in Europe. Beyond their recognized ecological importance as an essential habitat and food for a variety of marine species, kelp also contributes towards regional economies by means of the alginate industry. Thousands of tons of kelp are collected each year for the needs of the chemical and food industries. Kelp harvesting in Brittany mainly concerns two species, Laminaria digitata (59,000 t) and Laminaria hyperborea (24,000 t), that, together, represent approximately 95% of the national landings. Estimating the available standing stock and its distribution is a clear need for providing appropriate and sustainable management measures. Prior to estimating the spatial distribution of biomasses, we produced a detailed seabed topography map with accurate hard substrate delineation thanks to surveys and appropriate processing of airborne optical and acoustic imaging. Habitat suitability models of presence-absence and biomass were then developed for each species by relating in situ observations from underwater video and sampling to the many biotic and abiotic factors that may govern kelp species distribution. Our statistical approach combining generalized additive models (GAM) in a delta approach also provided spatial uncertainty associated with each prediction to help management decisions. This study confirmed that the adopted strategy, based on an integrated approach, enhanced knowledge on kelp biomass distributions in the Molène Archipelago and provided a promising direct link between research and management. Indeed, the high resolution topography and hard substrate maps produced for the study greatly improved knowledge on the sea bottom of the area. This was also of major importance for an accurate mapping of kelp distribution. The quality of the habitat suitability models was verified with fishing effort data (RECOPESCA program) and confirmed by local managers and kelp harvesters

  5. Structure, glass transition temperature and spectroscopic properties of 10Li2O-xP2O5-(89-x)TeO2-1CuO (5≤x≤25 mol%) glass system.

    PubMed

    Upender, G; Babu, J Chinna; Mouli, V Chandra

    2012-04-01

    X-ray diffraction (XRD), field emission scanning electron microscope (FESEM), energy dispersive X-ray spectrometry (EDS), differential scanning calorimetry (DSC), infrared (IR), Raman, electron paramagnetic resonance (EPR) and optical absorption studies on 10Li2O-xP2O5-(89-x)TeO2-1CuO glasses (where x=5, 10, 15, 20 and 25 mol%) have been carried out. The amorphous nature of the glasses was confirmed using XRD and FESEM measurements. The glass transition temperature (Tg) of glass samples have been estimated from DSC traces and found that the Tg increases with increasing P2O5 content. Both the IR and Raman studies have been showed that the present glass system consists of [TeO3], [TeO4], [PO3] and [PO4] units. The spin-Hamiltonian parameters such as g∥, g⊥, and A∥ have been determined from EPR spectra and it was found that the Cu2+ ion is present in tetragonal distorted octahedral site with [Formula: see text] as the ground state. Bonding parameters and bonding symmetry of Cu2+ ions have been calculated by correlating EPR and optical data and were found to be composition dependent. Copyright © 2012 Elsevier B.V. All rights reserved.

  6. Étude par détection de photons des processus électroniques au sein d'une jonction tunnel dans un milieu moléculaire

    NASA Astrophysics Data System (ADS)

    Perronet, K.

    2005-03-01

    Analysis of the luminescence induced by a STM (scanning tunneling microscope) permits to get insights into the electronic processes taking place in a single nanoscopic tunnel junction. We studied a Au(111)/Au junction under vacuum (UHV) and immersed in a molecular medium. The study under UHV reveals the influence of spatial variations of surface local density of states (LDOS) on the luminescence. The emission at the solid-liquid interface is characterized and the role played by the dielectric function is shown. Time correlations between the emitted single photons are then studied. Depending on the liquid immersing the junction, a photon bunching can occur. We link this bunching with structural changes of the junction induced by the presence of a diffusing molecule. If the HOMO LUMO gap of the molecule is small enough, resonant tunnelling paths exist and tunnelling-electron bunching occurs. Finally, the influence of a self-assembled monolayer on the substrate is investigated. Boundings between triphenylene derivatives and Au(111) are too weak, but with chemisorbed alcanethiols, molecular resolution is reached both on the STM image and on the photon map. We show that the contrast on photon map comes from the modulation of the LDOS spatial extension into the barrier due to the S Au bond. The elaboration of organic multilayers is considered as a route for observing the electroluminescence of a single molecule, isolated from the substrate by thiols and to study correlations of electronic origin. We have already optically characterised such a layer using C{60}. La luminescence induite par STM (microscopie à effet tunnel) est une source d'informations d'une grande richesse sur les processus électroniques au sein d'un objet nanoscopique individuel. Nous nous sommes intéressés à une jonction Au/Au(111) sous vide puis dans un milieu moléculaire. L'étude sous vide a permis de montrer l'influence des variations spatiales des densités d'états de la surface. L

  7. Phase relations in a barium-rich high-temperature region (25-45 mol% CuO, 900-1100 deg. C) of the BaO-CuO{sub x} system

    SciTech Connect

    Klinkova, L.A.; Nikolaichik, V.I.; Barkovskii, N.V.; Fedotov, V.K.

    2011-07-15

    The phase relations have been studied in the BaO-CuO{sub x} system in the range of 25.0-45.0 mol% CuO at 900-1100 deg. C at P(O{sub 2})=21 kPa (air) by visual polythermal analysis (VPA), powder X-ray diffraction (XRD), electron diffraction (ED) with simultaneous energy-dispersive X-ray (EDX) elemental analysis in a transmission electron microscope (TEM), and iodometric chemical analysis. The discrete deviations 2.02 (101:50), 2.04 (102:50), 2.10 (105:50) of Ba/Cu (Ba:Cu) composition from the stoichiometric ratio 2:1 have been found for the known Ba{sub 2}CuO{sub 3+{delta}} oxides in the subsolidus region 900-970 deg. C. Unit cell parameters of the 101:50 orthorhombic oxide, 102:50 tetragonal one, 105:50 orthorhombic one are, respectively, a=4.049, b=3.899, c=13.034 A; a=3.985, c=12.968 A; a=4.087, b=3.897 and c=12.950 A. ED patterns of the 101:50, 102:50, 105:50 oxides show characteristic supercell reflections with the respective vector 1/60[5 4 0], {approx}2/11<1 1 0> and 1/6[2 0 0]. Oxides of the 2:1, 7:4, 5:3 and 23:20 compositions have been found in the crystallization region 970-1050 deg. C. Unit cell parameters of the 2:1 orthorhombic oxide are a=4.095, b=3.795, c=13.165 A. Interplanar spacings and X-ray characteristic peak intensities of the 7:4, 5:3 and 23:20 oxides are given. Oxides 2:1 and 7:4 melt pseudocongruently at 1020 and 1005 deg. C, oxides 5:3 and 23:20 melt incongruently at 995 and 980 deg. C, respectively. A diagram of the phase relations in the studied region of the BaO-CuO{sub x} system has been constructed, whose structure is considered as the total projection of phase states of the system existing for different x. - Graphical Abstract: A diagram of phase relations in the BaO-CuO{sub x} system in the range of 30.0-45.0 mol% CuO at 900-1050 deg. C at P(O{sub 2})=21 kPa (air) constructed on the data obtained by visual polythermal analysis (the liquidus line), XRD and ED with elemental analysis. Highlights: > A combination of physical

  8. Final report of the pilot study CCQM-P110-B1: A comparison of nitrogen dioxide (NO2) in nitrogen standards at 10 µmol/mol by Fourier transform infrared spectroscopy (FT-IR)

    NASA Astrophysics Data System (ADS)

    Flores, Edgar; Idrees, Faraz; Moussay, Philippe; Viallon, Joële; Wielgosz, Robert; Fernández, Teresa; Aoki, Nobuyuki; Kato, Kenji; Jeongsoon, Lee; Moon, Dongmin; Kim, Jin-Seog; Harling, A.; Milton, M.; Smeulders, Damian; Guenther, Franklin R.; Gameson, Lyn; Botha, Angelique; Tshilongo, James; Godwill Ntsasa, Napo; Valková, Miroslava; Konopelko, Leonid A.; Kustikov, Yury A.; Ballandovich, Vladimir S.; Gromova, Elena V.; Tuma, Dirk; Kohl, Anka; Schulz, Gert

    2012-01-01

    This pilot study compares the performance of participants in analyzing gas mixtures of nitrogen dioxide in nitrogen by comparison with in-house gravimetric standards using Fourier transformed infrared spectroscopy (FT-IR). In this study the same gas mixtures were used as in the key comparison CCQM-K74, which was designed to evaluate the level of comparability of National Metrology Institutes' measurement capabilities for nitrogen dioxide (NO2) at a nominal mole fraction of 10 µmol/mol. In the comparison CCQM-K74 most of the participants used chemiluminescence, with a small number using UV absorption or FT-IR spectroscopy, and thus it is of interest to improve understanding of the comparative performance of these techniques because they do not exhibit any cross-sensitivity to nitric acid (HNO3), which was known to be present in the mixtures used for the comparison. The results of this pilot study indicate good consistency and a level of agreement similar to that reported in the comparison CCQM-K74, demonstrating that FT-IR can be operated as a comparison method when calibrated with appropriate gas standards and can achieve similar measurement uncertainties to chemiluminescence and UV absorption techniques. An additional pilot study, CCQM-P110-B2, was conducted on the same gas mixtures in parallel with this pilot study. The second study addressed FT-IR spectroscopy when used to measure the gas mixtures with respect to reference spectra. The results of this second study will be reported elsewhere. Main text. To reach the main text of this paper, click on Final Report. The final report has been peer-reviewed and approved for publication by the CCQM-GAWG.

  9. Strongly enhanced vortex pinning from 4 to 77 K in magnetic fields up to 31 T in 15 mol.% Zr-added (Gd, Y)-Ba-Cu-O superconducting tapes

    SciTech Connect

    Xu, A; Delgado, L; Khatri, N; Liu, Y; Selvamanickam, V; Abraimov, D; Jaroszynski, J; Kametani, F; Larbalestier, DC

    2014-04-01

    Applications of REBCO coated conductors are now being developed for a very wide range of temperatures and magnetic fields and it is not yet clear whether vortex pinning strategies aimed for high temperature, low field operation are equally valid at lower temperatures and higher fields. A detailed characterization of the superconducting properties of a 15 mol.% Zr-added REBCO thin film made by metal organic chemical vapor deposition, from 4.2 to 77 K under magnetic fields up to 31 T is presented in this article. Even at a such high level of Zr addition, T-c depression has been avoided (T-c = 91 K), while at the same time an exceptionally high irreversibility field H-irr approximate to 14.8 T at 77 K and a remarkably high vortex pinning force density F-p approximate to 1.7 TN/m(3) at 4.2 K have been achieved. We ascribe the excellent pinning performance at high temperatures to the high density (equivalent vortex matching field similar to 7 T) of self-assembled BZO nanorods, while the low temperature pinning force is enhanced by large additional pinning which we ascribe to strain-induced point defects induced in the REBCO matrix by the BZO nanorods. Our results suggest even more room for further performance enhancement of commercial REBCO coated conductors and point the way to REBCO coil applications at liquid nitrogen temperatures since the critical current density J(c)(H//c) characteristic at 77 K are now almost identical to those of fully optimized Nb-Ti at 4 K. (C) 2014 Author(s).

  10. Retraction RETRACTION of "Association between polymorphisms in the XRCC1 gene and the risk of non-small cell lung cancer", by Han JC, Zhang YJ and Li XD - Genet. Mol. Res. 14 (4): 12888-12893 (2015).

    PubMed

    Han, J C; Zhang, Y J; Li, X D

    2016-10-07

    The retracted article is: Han JC, Zhang YJ and Li XD (2015). Association between polymorphisms in the XRCC1 gene and the risk of non-small cell lung cancer. Genet. Mol. Res. 14: 12888-12893. The GMR editorial staff was alerted about this article (received on May 3, 2015; accepted on August 18, 2015) published on October 21, 2015 (DOI: 10.4238/2015.October.21.9) that was found to be substantially similar to the publication of "Association of XRCC1 gene polymorphisms with risk of non-small cell lung cancer" (received on January 25, 2015; accepted on March 23, 2015; e-published on April 1, 2015) by Kang et al., published in the International Journal of Clinical Experimental Pathology 8 (4): 4171-4176. The authors were aware of the Kang et al.'s paper, since they cite it several times in the manuscript published in GMR. Some of the language is similar between the two manuscripts, but what is the most concerning is that several of the tables in the papers are nearly identical. Tables 2 and 3 are exactly identical between the two articles, suggesting that the publication in GMR was plagiarized from the publication in the International Journal of Clinical Experimental Pathology. The Publisher and Editor decided to retract these articles in accordance with the recommendations of the Committee on Publication Ethics (COPE). After a thorough investigation, we have strong reason to believe that the peer review process was failure and, after review and contacting the authors, the editors of Genetics and Molecular Research decided to retract the article. The authors and their institutions were advised of this serious breach of ethics.

  11. Gd1.96-xYxEu0.04O3 (x = 0.0, 0.49, 0.98, 1.47, 1.96 mol%) nanophosphors: Propellant combustion synthesis, structural and luminescence studies

    NASA Astrophysics Data System (ADS)

    Shilpa, C. J.; Dhananjaya, N.; Nagabhushana, H.; Sharma, S. C.; Shivakumara, C.; Sudheerkumar, K. H.; Nagabhushana, B. M.; Chakradhar, R. P. S.

    2014-07-01

    Gd1.96-xYxEu0.04O3 (x = 0.0, 0.49, 0.98, 1.47, 1.96 mol%) nanophosphors were synthesized by propellant combustion method at low temperature (400 °C). The powder X-ray diffraction patterns of as formed Gd1.96Eu0.04O3 showed monoclinic phase, however with the addition of yttria it transforms from monoclinic to pure cubic phase. The porous nature increases with increase of yttria content. The particle size was estimated from Scherrer's and W-H plots which was found to be in the range 30-40 nm. These results were in well agreement with transmission electron microscopy studies. The optical band gap energies estimated were found to be in the range 5.32-5.49 eV. PL emission was recorded under 305 nm excitation show an intense emission peak at 611 nm along with other emission peaks at 582, 641 nm. These emission peaks were attributed to the transition of 5D0 → 7FJ (J = 0, 1, 2, 3) of Eu3+ ions. It was observed that PL intensity increases with increase of Y content up to x = 0.98 and thereafter intensity decreases. CIE color co-ordinates indicates that at x = 1.47 an intense red bright color can be achieved, which could find a promising application in flat panel displays. The cubic and monoclinic phases show different thermoluminescence glow peak values measured under identical conditions. The response of the cubic phase to the applied dose showed good linearity, negligible fading, and simple glow curve structure than monoclinic phase indicating that suitability of this phosphor in dosimetric applications.

  12. Strongly enhanced vortex pinning from 4 to 77 K in magnetic fields up to 31 T in 15 mol.% Zr-added (Gd, Y)-Ba-Cu-O superconducting tapes

    NASA Astrophysics Data System (ADS)

    Xu, A.; Delgado, L.; Khatri, N.; Liu, Y.; Selvamanickam, V.; Abraimov, D.; Jaroszynski, J.; Kametani, F.; Larbalestier, D. C.

    2014-04-01

    Applications of REBCO coated conductors are now being developed for a very wide range of temperatures and magnetic fields and it is not yet clear whether vortex pinning strategies aimed for high temperature, low field operation are equally valid at lower temperatures and higher fields. A detailed characterization of the superconducting properties of a 15 mol. % Zr-added REBCO thin film made by metal organic chemical vapor deposition, from 4.2 to 77 K under magnetic fields up to 31 T is presented in this article. Even at a such high level of Zr addition, Tc depression has been avoided (Tc = 91 K), while at the same time an exceptionally high irreversibility field Hirr ≈ 14.8 T at 77 K and a remarkably high vortex pinning force density Fp ≈ 1.7 TN/m3 at 4.2 K have been achieved. We ascribe the excellent pinning performance at high temperatures to the high density (equivalent vortex matching field ˜7 T) of self-assembled BZO nanorods, while the low temperature pinning force is enhanced by large additional pinning which we ascribe to strain-induced point defects induced in the REBCO matrix by the BZO nanorods. Our results suggest even more room for further performance enhancement of commercial REBCO coated conductors and point the way to REBCO coil applications at liquid nitrogen temperatures since the critical current density Jc(H//c) characteristic at 77 K are now almost identical to those of fully optimized Nb-Ti at 4 K.

  13. Gd(1.96-x)Y(x)Eu0.04O3 (x = 0.0, 0.49, 0.98, 1.47, 1.96 mol%) nanophosphors: propellant combustion synthesis, structural and luminescence studies.

    PubMed

    Shilpa, C J; Dhananjaya, N; Nagabhushana, H; Sharma, S C; Shivakumara, C; Sudheerkumar, K H; Nagabhushana, B M; Chakradhar, R P S

    2014-07-15

    Gd(1.96-x)Y(x)Eu0.04O3 (x = 0.0, 0.49, 0.98, 1.47, 1.96 mol%) nanophosphors were synthesized by propellant combustion method at low temperature (400°C). The powder X-ray diffraction patterns of as formed Gd1.96Eu0.04O3 showed monoclinic phase, however with the addition of yttria it transforms from monoclinic to pure cubic phase. The porous nature increases with increase of yttria content. The particle size was estimated from Scherrer's and W-H plots which was found to be in the range 30-40 nm. These results were in well agreement with transmission electron microscopy studies. The optical band gap energies estimated were found to be in the range 5.32-5.49 eV. PL emission was recorded under 305 nm excitation show an intense emission peak at 611 nm along with other emission peaks at 582, 641 nm. These emission peaks were attributed to the transition of (5)D0→(7)FJ (J = 0, 1, 2, 3) of Eu(3+) ions. It was observed that PL intensity increases with increase of Y content up to x = 0.98 and thereafter intensity decreases. CIE color co-ordinates indicates that at x = 1.47 an intense red bright color can be achieved, which could find a promising application in flat panel displays. The cubic and monoclinic phases show different thermoluminescence glow peak values measured under identical conditions. The response of the cubic phase to the applied dose showed good linearity, negligible fading, and simple glow curve structure than monoclinic phase indicating that suitability of this phosphor in dosimetric applications. Copyright © 2014 Elsevier B.V. All rights reserved.

  14. Crystal structure of 5-amino-5'-chloro-6-(4-chloro-benzo-yl)-8-nitro-2,3-di-hydro-1H-spiro-[imidazo[1,2-a]pyridine-7,3'-indolin]-2'-one including an unknown solvent mol-ecule.

    PubMed

    Nagalakshmi, R A; Suresh, J; Sivakumar, S; Kumar, R Ranjith; Lakshman, P L Nilantha

    2014-09-01

    The asymmetric unit of the title compound, C21H15Cl2N5O4, contains two independent mol-ecules (A and B) having similar conformations. The amine (NH2) group forms an intra-molecular hydrogen bond with the benzoyl group, giving an S(6) ring motif in both mol-ecules. The central six-membered rings adopt sofa conformations and the imidazole rings are planar (r.m.s deviations = 0.0150 and 0.0166 Å). The pyridine and imidazole rings are inclined to one another by 3.54 (1) and 3.03 (1)° in mol-ecules A and B, respectively. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains along the a axis which enclose R 2 (2)(16) ring motifs. The rings are linked by weak N-H⋯O and C-H⋯O hydrogen bonds and C-H⋯π inter-actions forming sheets lying parallel to (001). A region of disordered electron density, most probably disordered solvent mol-ecules, occupying voids of ca 753 Å(3) for an electron count of 260, was treated using the SQUEEZE routine in PLATON [Spek (2009 ▶). Acta Cryst. D65, 148-155]. Their formula mass and unit-cell characteristics were not taken into account during refinement.

  15. Vaccination of mice and sheep with Fh12 FABP from Fasciola hepatica using the new adjuvant/immunomodulator system ADAD.

    PubMed

    Martínez-Fernández, A R; Nogal-Ruiz, J J; López-Abán, J; Ramajo, V; Oleaga, A; Manga-González, Y; Hillyer, G V; Muro, A

    2004-12-15

    We evaluate the ability of a Fasciola hepatica FABP native antigen (Fh12) with a new vaccination system called ADAD to protect mice and sheep against an experimental F. hepatica infection. The vaccination protocol consists of a set of two injections. The first injection contains a micelle in which two components are included, saponin from Quillaja saponaria (Qs) and/or Anapsos (A) a Polypodium leucotomos hydroalcoholic extract, both emulsified in a non-mineral oil (Montanide) in a water/oil emulsion (30/70). This is subcutaneously injected to achieve the "adaptation" of the immune system to subsequent stimuli. The second injection contains in addition the Fh12 antigen. Two different experiments were carried out using two mouse strains (BALB/c and CD-1). Mice vaccinated with Qs+A+Fh12 presented a survival rate of 40%, when compared with control groups. Furthermore, we evaluated the efficiency of the vaccination in sheep against an experimental F. hepatica challenge. The vaccinated sheep presented lower fluke recovery (24.5%), number of eggs in bile fluid (58.1%) and faeces (40.3%) than control groups. The recovered flukes were shorter (32.7%), immature (34.0%) and with lower body mass (31.6%) than non-complete vaccinated sheep. Thus, the new ADAD system could be a good alternative for future vaccination experiments against fasciolosis.

  16. Progress in the development of Fasciola hepatica vaccine using recombinant fatty acid binding protein with the adjuvant adaptation system ADAD.

    PubMed

    López-Abán, J; Casanueva, P; Nogal, J; Arias, M; Morrondo, P; Diez-Baños, P; Hillyer, G V; Martínez-Fernández, A R; Muro, A

    2007-04-30

    Fatty acid binding proteins (FABP) have been designed as a potential vaccine against fasciolosis. In this work, the immunoprophylaxis of the recombinant Fh15 FABP from F. hepatica (Fh15) in adjuvant/immunomodulator ADAD system was evaluated using mice and sheep challenged with F. hepatica. The ADAD system combines the Fh15 antigen with an immunomodulator (hydroalcoholic extract of Polypodium leucotomos; PAL) and/or an adjuvant (saponins of Quillaja saponaria; Qs) in a water/oil emulsion (30/70) with a non-mineral oil (Montanide). All the infected control mice died by 41-48 days post-infection. The mice vaccinated with ADAD only with PAL+Fh15 present a survival rate of 40-50% and those vaccinated with ADAD containing PAL+Qs+Fh15 had a survival rate of 50-62.5%. IgG1 antibodies were lower in surviving mice in comparison with non-surviving mice. The sheep vaccinated with ADAD PAL+Qs+Fh15 showed lower fluke recovery (43%), less hepatic lesions and higher post-infection daily weight gain than F. hepatica infected control animals. Thus, the ADAD system using recombinant fatty acid binding proteins from F. hepatica could be a good option to develop vaccines against F. hepatica.

  17. In vitro efficacies of oils, silicas and plant preparations against the poultry red mite Dermanyssus gallinae.

    PubMed

    Maurer, Veronika; Perler, Erika; Heckendorn, Felix

    2009-06-01

    The aim of this study was to test the effectiveness of physically acting substances (oils and silicas) and plant preparations for the control of the poultry red mite Dermanyssus gallinae (De Geer 1778). Reproduction and survival of fed D. gallinae females were evaluated in vitro for a total of 168 h using the "area under the survival curve" (AUC) to compare survival of the mites between treatments. Four oils (two plant oils, one petroleum spray oil and diesel), one soap, three silicas (one synthetic amorphous silica, one diatomaceous earth (DE) and one DE with 2% pyrethrum extract) and seven plant preparations (derived from Chrysanthemum cineariaefolium, Allium sativum, Tanacetum vulgare, Yucca schidigera, Quillaja saponaria, Dryopteris filix-mas, and Thuja occidentalis) were tested at various concentrations. All the oils, diesel and soap significantly reduced D. gallinae survival. All silicas tested inhibited reproduction. DE significantly reduced mite survival, but amorphous silica was less effective in vitro. Except for pure A. sativum juice and the highest concentration of C. cineariaefolium extract, the plant preparations tested resulted in statistically insignificant control of D. gallinae.

  18. Alum-type adjuvant effect of non-haemolytic saponins purified from Ilex and Passiflora spp.

    PubMed

    Silveira, F; Rossi, S; Fernández, C; Gosmann, G; Schenkel, E; Ferreira, F

    2011-12-01

    Five saponins purified from the leaves of three Ilex species (saponins 1 and 2 from I. dumosa; saponin 3 from I. argentina; saponin 4 from I. paraguariensis) and from Passiflora alata (saponin 5) were evaluated for their in vitro haemolytic activity and in vivo immunostimulatory ability in a mouse model using tetanus toxoid (TT) as a model antigen. The assayed saponins showed very weak or no haemolytic activity over the tested concentration range. Mice were immunized twice with TT formulated with pure saponins 1-5, or with a mixture of saponins from Quillaja saponaria, aluminum hydroxide gel or saline, which were used as controls. The elicited humoral response was evaluated by means of the time course of specific serum antibody levels up to day 131 post-priming (total IgG and isotypes); the cellular response was tested through a delayed-type hypersensitivity (DTH) assay. The assayed saponins, in particular saponins 3 and 5, showed an adjuvant effect similar to that of alum for all tested parameters. The immunostimulating potential of these compounds deserves further investigation, especially taking into account that some Ilex spp. and Passiflora alata are native crops of widespread use and economical importance in Latin America. Copyright © 2011 John Wiley & Sons, Ltd.

  19. Differences in the in vitro susceptibility of mono-eukaryotic cultures of Histomonas meleagridis, Tetratrichomonas gallinarum and Blastocystis sp. to natural organic compounds.

    PubMed

    Grabensteiner, Elvira; Arshad, Najma; Hess, Michael

    2007-06-01

    Currently, all pharmaceuticals for the treatment or prophylaxis of blackhead disease (histomonosis) caused by the flagellate Histomonas meleagridis are banned from the market. Consequently, great interest exists on the finding of alternative drugs for the abatement of histomonosis. In this study, carvacrol, Cassia oil, an essential oil (EO) mixture containing thyme and rosemary EO and a Quillaja saponaria saponin were examined using in vitro assays for antiprotozoal and antibacterial activity testing established against cloned xenic cultures of different isolates of Histomonas meleagridis, Tetratrichomonas gallinarum and Blastocystis sp. Whereas similar minimal lethal concentrations (MLCs) of five Histomonas isolates were obtained for both carvacrol and the EO mixture as well as for the saponin, significantly different MLCs were observed for them with Cassia oil, ranging from 0.25 up to 0.50 microl/ml. Testing the Blastocystis isolates, different MLCs were obtained for all substances, whereas the Tetratrichomonas gallinarum isolates showed identical susceptibilities. The effects are independent of the bacteria, underlining the need of well-defined protozoan cultures for these investigations.

  20. Influence of saponins on the biodegradation of halogenated phenols.

    PubMed

    Kaczorek, Ewa; Smułek, Wojciech; Zdarta, Agata; Sawczuk, Agata; Zgoła-Grześkowiak, Agnieszka

    2016-09-01

    Biotransformation of aromatic compounds is a challenge due to their low aqueous solubility and sorptive losses. The main obstacle in this process is binding of organic pollutants to the microbial cell surface. To overcome these, we applied saponins from plant extract to the microbial culture, to increase pollutants solubility and enhance diffusive massive transfer. This study investigated the efficiency of Quillaja saponaria and Sapindus mukorossi saponins-rich extracts on biodegradation of halogenated phenols by Raoultella planticola WS2 and Pseudomonas sp. OS2, as an effect of cell surface modification of tested strains. Both strains display changes in inner membrane permeability and cell surface hydrophobicity in the presence of saponins during the process of halogenated phenols biotransformation. This allows them to more efficient pollutants removal from the environment. However, only in case of the Pseudomonas sp. OS2 the addition of surfactants to the culture improved effectiveness of bromo-, chloro- and fluorophenols biodegradation. Also introduction of surfactant allowed higher biodegradability of halogenated phenols and can shorten the process. Therefore this suggests that usage of plant saponins can indicate more successful halogenated phenols biodegradation for selected strains.

  1. A novel method for preventing surface film entrapment of water fleas and its application for toxicity testing with heavy metals.

    PubMed

    Cui, Rongxue; Kwak, Jin Il; An, Youn-Joo

    2017-02-01

    Some water fleas such as Daphnia galeata and Bosmina longirostris are difficult to culture and use in ecotoxicity testing since they can easily become entrapped at the surface film. Cetyl alcohol was the most prevalent chemical used to prevent the entrapment of water fleas in previous studies. However, cetyl alcohol possesses a number of disadvantages including its toxicity and water insolubility. This study presents a novel method for preventing surface film entrapment of the water flea D. galeata and B. longirostris acute testing. We examined the applicability of saponin extracts from Quillaja saponaria, natural surfactants commonly extracted from plants. Its application of saponin extracts was tested by ecotoxicity testing of heavy metals. Based on the acute test results for heavy metals, a concentration of 1.0 mg/L of saponins was determined as suitable for preventing surface film entrapment of D. galeata and B. longirostris with negligible adverse effects. This study proposes a novel method for preventing surface film entrapment of D. galeata and B. longirostris through the application saponins and could be valuable to make them suitable test species in ecotoxicity testing.

  2. Diagnostic moléculaire d'helicobacter pylori par PCR chez les patients en consultation gastroentérologique au Centre Médical Saint Camille de Ouagadougou

    PubMed Central

    Werme, Karidia; Bisseye, Cyrille; Ouedraogo, Issiaka; Yonli, Albert Théophane; Ouermi, Djénèba; Djigma, Florencia; Moret, Rémy; Gnoula, Charlemagne; Nikiema, Jean-Baptiste; Simpore, Jacques

    2015-01-01

    Introduction L'infection par Helicobacter pylori constitue un problème de santé publique notamment dans les pays en développement. Elle entraine une gastrite pouvant évoluer vers des formes sévères d'ulcération et de transformation maligne. La présenté étude avait pour objectif de diagnostiquer H. pylori par des techniques sérologique et moléculaire au Burkina Faso. Méthodes L’étude prospective a été conduite de mars à juin 2012 sur 70 patients venus en consultation dans le service de gastroentérologie au Centre Médical Saint Camille. Le diagnostic de H. pylori a été réalisé par le test ELISA Immunocomb (ORGENICS Ltd, Yavne, Israël) et la PCR sur des biopsies gastriques prélevées sur les patients. Résultats Les pathologies gastroduodénales étaient plus fréquentes chez les patients de plus de 45 ans. Les prévalences de H. pylori étaient respectivement de 88,57% et de 91,43% par sérologie Immunocomb et par PCR. La différence entre les deux techniques n’était pas significative (P = 0,573). La performance de la PCR a été comparée à celle de la technique Immunocomb. Les résultats montrent une sensibilité et une spécificité de 92,2% et 50,0% pour la technique Immunocomb. Conclusion Le diagnostic de H. pylori par PCR est plus spécifique que le test sérologique Immunocomb et devrait être introduit dans le diagnostic de routine de cette bactérie pathogène au Burkina Faso. PMID:26327960

  3. Raman spectra of crystals LiNbO3:Zn(4.5), LiNbO3:Mg:Fe(5.01, 0.005), LiNbO3:Mg(5.1), and LiNbO3:Mg(5.3 mol %)

    NASA Astrophysics Data System (ADS)

    Sidorov, N. V.; Gabain, A. A.; Yanichev, A. A.; Efremov, I. N.; Biryukova, I. V.; Palatnikov, M. N.

    2015-02-01

    We have investigated the Raman spectra of strongly doped crystals that were grown from batches of different genesis. The LiNbO3:Mg(5.3 mol %) and LiNbO3:Mg:Fe(5.01, 0.005 mol %) crystals were obtained using methods of homogeneous doping and the LiNbO3:Mg(5.1 mol %) crystal was obtained using a solid-phase master addition alloy, while the LiNbO3:Zn(4.5 mol %) crystal was grown using direct doping. In the Y( ZZ){ie269-1} scattering geometry, we have revealed the occurrence of lines in the spectrum that correspond to fundamental vibrations of the A 2 symmetry species, which are forbidden by the selection rules for the {ie269-2} space group. The occurrence of lines in the spectrum that correspond to fundamental vibrations of the A 2 symmetry species has been explained by the existence of microstructures and clusters in strongly doped LiNbO3 crystals, which lead to significant local changes in the symmetry of the crystal.

  4. Channels with ordered water and bipyridine mol-ecules in the porous coordination polymer {[Cu(SiF6)(C10H8N2)2]·2C10N2H8·5H2O} n.

    PubMed

    Aubert, Emmanuel; Doudouh, Abdelatif; Peluso, Paola; Mamane, Victor

    2016-11-01

    The coordination polymer {[Cu(SiF6)(C10H8N2)2]·2C10H8N2·5H2O} n , systematic name: poly[[bis-(μ2-4,4'-bi-pyridine)(μ2-hexa-fluorido-silicato)copper(II)] 4,4'-bi-pyridine disolvate penta-hydrate], contains pores which are filled with water and 4,4'-bi-pyridine mol-ecules. As a result of the presence of these ordered species, the framework changes its symmetry from P4/mmm to P21/c. The 4,4'-bi-pyridine guest mol-ecules form chains inside the 6.5 × 6.9 Å pores parallel to [100] in which the mol-ecules inter-act through π-π stacking. Ordered water mol-ecules form infinite hydrogen-bonded chains inside a second pore system (1.6 × 5.3 Å free aperture) perpendicular to the 4,4'-bi-pyridine channels.

  5. Channels with ordered water and bipyridine mol­ecules in the porous coordination polymer {[Cu(SiF6)(C10H8N2)2]·2C10N2H8·5H2O}n

    PubMed Central

    Aubert, Emmanuel; Doudouh, Abdelatif; Peluso, Paola; Mamane, Victor

    2016-01-01

    The coordination polymer {[Cu(SiF6)(C10H8N2)2]·2C10H8N2·5H2O}n, systematic name: poly[[bis­(μ2-4,4′-bi­pyridine)(μ2-hexa­fluorido­silicato)copper(II)] 4,4′-bi­pyridine disolvate penta­hydrate], contains pores which are filled with water and 4,4′-bi­pyridine mol­ecules. As a result of the presence of these ordered species, the framework changes its symmetry from P4/mmm to P21/c. The 4,4′-bi­pyridine guest mol­ecules form chains inside the 6.5 × 6.9 Å pores parallel to [100] in which the mol­ecules inter­act through π–π stacking. Ordered water mol­ecules form infinite hydrogen-bonded chains inside a second pore system (1.6 × 5.3 Å free aperture) perpendicular to the 4,4′-bi­pyridine channels. PMID:27840730

  6. Influence of 2mol% Na/Bi excess on multiferroic properties of (Na{sub 0.5}Bi{sub 0.5}) {sub 0.99}La{sub 0.01}Ti{sub 0.988} Fe{sub 0.012}O{sub 3} lead free system

    SciTech Connect

    Parmar, Kusum Sharma, Hakikat; Negi, N. S.; Kotnala, R. K.

    2016-05-23

    Lead free (Na{sub 0.5}Bi{sub 0.5}) {sub 0.99}La{sub 0.01}Ti{sub 0.988} Fe{sub 0.012}O{sub 3} (NBLTF) system has been synthesized by sol gel method without and with 2 mol% excess of Na and Bi. X-ray diffraction patterns of NBLTF samples confirm perovskite structure having rhombohedral R3c phase symmetry. Metal oxide band observed at ~ 629 cm{sup −1} wavnumber in FTIR spectra also confirm formation of perovskite phase in samples. Microstructural analysis exhibits dense crystal growth having better grains connectivity for NBLTF sample with 2 mol% excess Na/Bi which is supported by room temperature DC resistivity measurements. Dense crystal growth and low leakage current with 2 mol% excess Na/Bi is reported to improve multiferroic properties of NBLTF sample and provides new insight to explore single phase lead free multiferroic system.

  7. Ionic molal conductivities, activity coefficients, and dissociation constants of HAsO42− and H2AsO4− from 5 to 90°C and ionic strengths from 0.001 up to 3 mol kg−1 and applications in natural systems

    USGS Publications Warehouse

    Zhu, Xiangyu; Nordstrom, D. Kirk; McCleskey, R. Blaine; Wang, Rucheng

    2016-01-01

    Arsenic is known to be one of the most toxic inorganic elements, causing worldwide environmental contamination. However, many fundamental properties related to aqueous arsenic species are not well known which will inhibit our ability to understand the geochemical behavior of arsenic (e.g. speciation, transport, and solubility). Here, the electrical conductivity of Na2HAsO4 solutions has been measured over the concentration range of 0.001–1 mol kg−1 and the temperature range of 5–90°C. Ionic strength and temperature-dependent equations were derived for the molal conductivity of HAsO42−and H2AsO4− aqueous ions. Combined with speciation calculations and the approach used by McCleskey et al. (2012b), these equations can be used to calculate the electrical conductivities of arsenic-rich waters having a large range of effective ionic strengths (0.001–3 mol kg−1) and temperatures (5–90°C). Individual ion activity coefficients for HAsO42− and H2AsO4− in the form of the Hückel equation were also derived using the mean salt method and the mean activity coefficients of K2HAsO4 (0.001–1 mol kg−1) and KH2AsO4 (0.001–1.3 mol kg−1). A check on these activity coefficients was made by calculating mean activity coefficients for Na2HAsO4 and NaH2AsO4 solutions and comparing them to measured values. At the same time Na-arsenate complexes were evaluated. The NaH2AsO40 ion pair is negligible in NaH2AsO4 solutions up to 1.3 mol kg−1. The NaHAsO4− ion pair is important in NaHAsO4 solutions >0.1 mol kg−1 and the formation constant of 100.69 was confirmed. The enthalpy, entropy, free energy and heat capacity for the second and third arsenic acid dissociation reactions were calculated from pH measurements. These properties have been incorporated into a widely used geochemical calculation code WATEQ4F and applied to natural arsenic waters. For arsenic spiked water samples from Yellowstone National Park, the mean difference between the

  8. Mol-Gastronomie Käsefondue: eine kolloidale Schmelze

    NASA Astrophysics Data System (ADS)

    Vilgis, Thomas A.

    2004-11-01

    An Weihnachten oder zum Jahreswechsel kommt gern das Fonduegeschirr zum Einsatz, weil sich damit viele hungrige Gäste unterhaltsam sättigen lassen. Käsefondues sind allerdings eine physikalisch anspruchsvolle Angelegenheit. Die Kunst besteht darin, die viskoelastische Käseschmelze während des Genusses homogen zu halten.

  9. MolAlign: an algorithm for aligning multiple small molecules

    NASA Astrophysics Data System (ADS)

    Chan, Shek Ling

    2017-06-01

    In small molecule drug discovery projects, the receptor structure is not always available. In such cases it is enormously useful to be able to align known ligands in the way they bind in the receptor. Here we shall present an algorithm for the alignment of multiple small molecule ligands. This algorithm takes pre-generated conformers as input, and proposes aligned assemblies of the ligands. The algorithm consists of two stages: the first stage is to perform alignments for each pair of ligands, the second stage makes use of the results from the first stage to build up multiple ligand alignment assemblies using a novel iterative procedure. The scoring functions are improved versions of the one mentioned in our previous work. We have compared our results with some recent publications. While an exact comparison is impossible, it is clear that our algorithm is fast and produces very competitive results.

  10. High Calcium (~80mol%) Late Stage Carbonate in ALH84001

    NASA Astrophysics Data System (ADS)

    Gildea, K. J.; Holland, G.; Lyon, I. C.; Chatzitheodoridis, E.; Burgess, R.

    2006-03-01

    Brief petrological, chemical and textural description of previously undescribed high Ca late stage carbonate in Martian meteorite ALH84001. This carbonate surrounds Mg rich carbonates and rosette fragments.

  11. Crystal structure of cis-bis-{4-phenyl-1-[(3R)-1,7,7-tri-methyl-2-oxobi-cyclo-[2.2.1]heptan-3-ylidene]thio-semicarbazidato-κ(3) O,N (1),S}cadmium(II) with an unknown solvent mol-ecule.

    PubMed

    Nogueira, Vanessa Senna; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof

    2015-12-01

    The reaction between the racemic mixture of the camphor-4-phenyl-thio-semicarbazone derivative and cadmium acetate dihydrate yielded the title compound, [Cd(C17H20N3OS)2]. The Cd(II) ion is six-coordinated in a distorted octa-hedral environment by two deprotonated thio-semicarbazone ligands acting as an O,N,S-donor in a tridentate chelating mode, forming five-membered chelate rings. In the crystal, the mol-ecules are connected via pairs of N-H⋯S and C-H⋯S inter-actions, building centrosymmetric dimers. One of the ligands is disordered in the campher unit over two sets of sites with site-occupancy factors of 0.7 and 0.3. The structure contains additional solvent mol-ecules, which are disordered and for which no reasonable split model was found. Therefore, the data were corrected for disordered solvent using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9-18] in PLATON. Since the disordered solvents were removed by data processing, and the number of solvent entities was a suggestion only, they were not considered in the chemical formula and subsequent chemical or crystal information.

  12. Crystal structure of cis-bis­{4-phenyl-1-[(3R)-1,7,7-tri­methyl-2-oxobi­cyclo­[2.2.1]heptan-3-ylidene]thio­semicarbazidato-κ3 O,N 1,S}cadmium(II) with an unknown solvent mol­ecule

    PubMed Central

    Nogueira, Vanessa Senna; Bresolin, Leandro; Näther, Christian; Jess, Inke; de Oliveira, Adriano Bof

    2015-01-01

    The reaction between the racemic mixture of the camphor-4-phenyl­thio­semicarbazone derivative and cadmium acetate dihydrate yielded the title compound, [Cd(C17H20N3OS)2]. The CdII ion is six-coordinated in a distorted octa­hedral environment by two deprotonated thio­semicarbazone ligands acting as an O,N,S-donor in a tridentate chelating mode, forming five-membered chelate rings. In the crystal, the mol­ecules are connected via pairs of N—H⋯S and C—H⋯S inter­actions, building centrosymmetric dimers. One of the ligands is disordered in the campher unit over two sets of sites with site-occupancy factors of 0.7 and 0.3. The structure contains additional solvent mol­ecules, which are disordered and for which no reasonable split model was found. Therefore, the data were corrected for disordered solvent using the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9–18] in PLATON. Since the disordered solvents were removed by data processing, and the number of solvent entities was a suggestion only, they were not considered in the chemical formula and subsequent chemical or crystal information. PMID:26870441

  13. Preparation and conductivity measurement of 7-8 mol % YSZ and 12 mol % CSZ for electrolyte SOFC

    NASA Astrophysics Data System (ADS)

    Budiana, B.; Fitriana, F.; Ayu, N.; Suasmoro, S.

    2016-08-01

    The study of 7YSZ (93% ZrO2-7%Y2O3), 8YSZ (92% ZrO2-8%Y2O3), and CSZ (88% ZrO2-12% CaO) as SOFC electrolytes have been carried out successfully. 7YSZ and 8YSZ powders were prepared by solid state reaction method of mixed Y2O3 and ZrO2 followed by calcination at 1350 °C for 1 hour, while CSZ was commercial products. Pellets of 7YSZ, 8YSZ, and CSZ were prepared by 1.2 gr, pressed at 40 MPa and sintered at 1550 °C for 4 hours. Rietveld refinement revealed that 7YSZ comprised 47.27% monoclinic, 52.65% cubic, and 0.008% Y2O3 cubic, while 8YSZ comprised 48.45% monoclinic, 49.32% cubic, 2.23% Y2O3 cubic and CSZ has 88% ZrO2 and 12% CaO. Ionic conductivity and activation energy were obtained from Cole- Cole Plot of impedance, the activation energy of 7YSZ=1.03eV, 8YSZ=0.96eV and CSZ=0.78eV.

  14. Control of Biofouling using Biodegradable Natural Products

    DTIC Science & Technology

    2002-10-01

    phloroglucinol hydroxyhydroquinone, rhodizonic acid, eugenol), and selected plant extracts (quillaja neem , grapefruit seed extract, yucca, pinenes and...hydroxyhydroquinone, rhodizonic acid, eugenol), and selected plant extracts (quillaja, neem , grapefruit seed extract, yucca, pinenes and limonenes

  15. Micellar aggregates of saponins from Chenopodium quinoa: characterization by dynamic light scattering and transmission electron microscopy.

    PubMed

    Verza, S G; de Resende, P E; Kaiser, S; Quirici, L; Teixeira, H F; Gosmann, G; Ferreira, F; Ortega, G G

    2012-04-01

    Entire seeds of Chenopodium quinoa Willd are a rich protein source and are also well-known for their high saponin content. Due to their amphiphily quinoa saponins are able to form intricate micellar aggregates in aqueous media. In this paper we study the aggregates formed by self-association of these compounds from two quinoa saponin fractions (FQ70 and FQ90) as well as several distinctive nanostructures obtained after their complexation with different ratios of cholesterol (CHOL) and phosphatidylcholine (PC). The FQ70 and FQ90 fractions were obtained by reversed-phase preparative chromatography. The structural features of their resulting aggregates were determined by Dynamic Light Scattering (DLS) and Transmission Electron Microscopy (TEM). Novel nanosized spherical vesicles formed by self-association with mean diameter about 100-200 nm were observed in FQ70 aqueous solutions whereas worm-like micelles an approximate width of 20 nm were detected in FQ90 aqueous solutions. Under experimental conditions similar to those reported for the preparation of Quillaja saponaria ISCOM matrices, tubular and ring-like micelles arose from FQ70:CHOL:PC and FQ90:CHOL:PC formulations, respectively. However, under these conditions no cage-like ISCOM matrices were observed. The saponin composition of FQ70 and FQ90 seems to determine the nanosized structures viewed by TEM. Phytolaccagenic acid, predominant in FQ70 and FQ90 fractions, is accountable for the formation of the nanosized vesicles and tubular structures observed by TEM in the aqueous solutions of both samples. Conversely, ring-like micelles observed in FQ90:CHOL:PC complexes can be attributed to the presence of less polar saponins present in FQ90, in particular those derived from oleanolic acid.

  16. Retraction RETRACTION of "Methylation of the RASSFIA promoter in breast cancer" by Y. Ji, H.H. Jin, M.D. Wang, W.X. Cao, J.L. Bao - Genet. Mol. Res. 15 (2): gmr.15028261 (2016) - DOI: 10.4238/gmr.15028261.

    PubMed

    Ji, Y; Jin, H H; Wang, M D; Cao, W X; Bao, J L

    2016-10-07

    The retracted article is: Ji Y, Jin HH, Wang MD, Cao WX, et al. (2016). Methylation of the RASSFIA promoter in breast cancer. Genet. Mol. Res. 15: gmr.15028261. There are significant parts of this article (particularly, in the discussion section) that are copied from "Methylation of HIN-1, RASSF1A, RIL and CDH13 in breast cancer is associated with clinical characteristics, but only RASSF1A methylation is associated with outcome", by Jia Xu, Priya B Shetty, Weiwei Feng, Carol Chenault, Robert C Bast Jr, Jean-Pierre J Issa, Susan G Hilsenbeck and Yinhua Yu, published in BMC Cancer 2012; 12: 243. DOI: 10.1186/1471-2407-12-243. The first paragraphs of both discussions are identical. This is concerning. The abstract and introduction sections have much of their text plagiarized. Overall, there is high plagiarism detected. The GMR editorial staff was alerted and after a thorough investigation, we have strong reason to believe that the peer review process was failure and, after review and contacting the authors, the editors of Genetics and Molecular Research decided to retract the article in accordance with the recommendations of the Committee on Publication Ethics (COPE). The authors and their institutions were advised of this serious breach of ethics.

  17. Retraction RETRACTION of "Efficacy and safety of nucleoside analogues in preventing vertical transmission of the hepatitis B virus from father to infant", by L.-H. Cao, P.-L. Zhao, Z.-M. Liu, S.-C. Sun, D.-B. Xu, J.-D. Zhang and Z.-H. Shao - Genet. Mol. Res. 14 (4): 15539-15546 (2015).

    PubMed

    Cao, L-H; Zhao, P-L; Liu, Z-M; Sun, S-C; Xu, D-B; Zhang, J-D; Shao, Z-H

    2016-10-07

    The retracted article is: Cao L-H, Zhao P-L, Liu Z-M, Sun S-C, et al. (2015). Efficacy and safety of nucleoside analogues in preventing vertical transmission of the hepatitis B virus from father to infant. Genet. Mol. Res. 14: 15539-15546. The article published in Genetics and Molecular Research 14 (4): 15539-15546 (2015) is a very good paper, but it appears that the authors' group submitted this manuscript to multiple journals, which is ethical misconduct. This manuscript (similar language and identical data) was published in the Experimental and Therapeutic Medicine Journal prior to being submitted to GMR. There are parts copied from "Efficacy and safety of nucleoside analogs on blocking father-to-infant vertical transmission of hepatitis B virus", by Li-Hau Cao, Pei-Li Zhao, Zhi-Min Liu, Shao-Chun Sun, et al. Exp. Ther. Med. 9 (6): 2251-2256 (2015) - DOI: 10.3892/etm.2015.2379. The GMR editorial staff was alerted and after a thorough investigation, there is strong reason to believe that the peer review process was failure. Also, after review and contacting the authors, the editors of Genetics and Molecular Research decided to retract this article in accordance with the recommendations of the Committee on Publication Ethics (COPE). The authors and their institutions were advised of this serious breach of ethics.

  18. Retraction RETRACTION of "Tumor necrosis factor alpha gene -308G>A polymorphism association with the risk of esophageal cancer in a Han Chinese population" by H. Zhao, H.W. Zhang, T. Zhang and X.M. Gu - Genet. Mol. Res. 15 (2): gmr.15025866 DOI: http://dx.doi.org/10.4238/gmr.15025866.

    PubMed

    Zhao, H; Zhang, H W; Zhang, T; Gu, X M

    2016-10-07

    The retracted article is: Zhao H, Zhang HW, Zhang T and Gu XM (2016). Tumor necrosis factor alpha gene -308G>A polymorphism association with the risk of esophageal cancer in a Han Chinese population. Genet. Mol. Res. 15: gmr.15025866. Two major concerns were found in this article. Firstly, it was found to be substantially equal to the article "Tumor necrosis factor-alpha gene -308G > A polymorphism alters the risk of hepatocellular carcinoma in a Han Chinese population" published in the Diagnostic Pathology Diagnostic Pathology (2014) 9: 199, by Feng et al.; licensee BioMed Central. 2014 - DOI: 10.1186/s13000-014-0199-3. Secondly, the authors do not discuss limitations of their approaches in the discussion. The discussion is largely an elaboration of the literature in the introduction part. However, even in that context, the discussion does not appropriately review the literature and there are frequent references to conclusions that are not supported by the cited literature. The GMR editorial staff was alerted and after a thorough investigation, there is strong reason to believe that the peer review process was failure. Also, after review and contacting the authors, the editors of Genetics and Molecular Research decided to retract this article in accordance with the recommendations of the Committee on Publication Ethics (COPE). The authors and their institutions were advised of this serious breach of ethics.

  19. High-temperature X-ray study of the cubic-tetragonal diffusionless phase transition in the ZrO[sub 2]-ErO[sub 1. 5]system: II, temperature dependences of oxygen ion displacement and lattice parameter of compositionally homogeneous 12 mol% ErO[sub 1. 5]-ZrO[sub 2

    SciTech Connect

    Yashima, Masatomo; Ishizawa, Nobuo; Yoshimura, Masahiro . Research Lab. of Engineering Materials)

    1993-03-01

    The tetragonal-to-cubic phase transition of rapidly quenched 12 mol% ErO[sub 1.5]-ZrO[sub 2] was investigated in situ using high-temperature X-ray diffraction. Rapid quenching of the melt yielded a small oxygen ion displacement and a small tetragonality, axial ratio c/a. Although the tetragonality of the as-quenched specimen increased with temperature up to about 1,000C, it became independent of temperature on cooling to room temperature from about 1,000C and reheating up to 1,000C. The tetragonality decreased continuously with temperature above 1,000C and became unity at about 1,400C. The atomic coordination z for the oxygen ion, which expresses the displacement from its ideal site in the fluorite-type structure, increased with temperature and became 1.4 at about 1,400C. The tetragonality increased with annealing time through a thermal activation, which could explain the compositional dependence of the tetragonality in rapidly quenched ZrO[sub 2]-RO[sub 1.5] samples (R = rare earths).

  20. The system NaCl-CaCl[sub 2]-H[sub 2]O; 2: Densities for ionic strengths of 0. 1--19. 2 mol[center dot]kg[sup [minus]1] at 298. 15 and 308. 15 K and at 0. 1 MPa

    SciTech Connect

    Oakes, C.S.; Bodnar, R.J. . Dept. of Geological Sciences); Simonson, J.M. . Chemistry Division)

    1990-01-01

    Data on the physical properties of the ternary system NaCl-CaCl[sub 2]-H[sub 2]O are of particular importance in the processing and disposal of brines produced from industrial processes, chemical manufacture, and petroleum and geothermal reservoirs. Densities for ternary solutions in the system NaCl-CaCl[sub 2]-H[sub 2]O were measured with a vibrating-tube densimeter at 298.15 [+-] 0.09 and 308.15 [+-] 0.03 K and 0.1 MPa and over a range of ionic strengths from 0.1 to 19.2 mol[center dot]kg[sup [minus]1]. The present results are in excellent agreement with previously published data for the NaCl-H[sub 2]O binary and are in very good agreement with the more precise of the available data for the CaCl[sub 2]-H[sub 2]O binary at 298.15 K. Very large discrepancies between the results of the three most recent reports of densities for the CaCl[sub 2]-H[sub 2]O system at 308.15 K are resolved here, improving both the accuracy and precision for this system. Most significantly, the results reported here substantially expand the volumetric data base for ternary solutions. On the basis of the results of this study, most of the previously reported 308.15 K density data in the ternary system appear to contain large errors. The authors have evaluated the data within the framework of the Pitzer formalism and obtain new values for the ion interaction and mixing parameters for this ternary system. In addition to the parameters determined from the binary end-member solutions, it was found that only [theta][sub NaCa][sup v] was needed to represent the ternary results.

  1. High-temperature X-ray study of the cubic-tetragonal diffusionless phase transition in the ZrO[sub 2]-ErO[sub 1. 5] system: I, phase change between two forms of a tetragonal phase, t[prime]-ZrO[sub 2] and t[double prime]-ZrO[sub 2], in the compositionally homogeneous 14 mol% ErO[sub 1. 5]-ZrO[sub 2

    SciTech Connect

    Yashima, Masatomo; Ishizawa, Nobuo; Yoshimura, Masahiro . Research Lab. of Engineering Materials)

    1993-03-01

    The cubic-tetragonal phase transition of 14 mol% ErO[sub 1.5]-ZrO[sub 2] was investigated through high-temperature powder X-ray diffraction. A new tetragonal form without tetragonality, t[double prime]-ZrO[sub 2], was taken into consideration, although only two forms of t- and t[prime]-ZrO[sub 2] have previously been distinguished. The metastable t[double prime]-ZrO[sub 2], which could be obtained by rapid quenching of 14 mol% ErO[sub 1.5]-ZrO[sub 2] melts, partially changed into t[prime]-ZrO[sub 2] through a thermal activation process above 500C. The t[prime]-ZrO[sub 2] continuously changed into t[double prime]-ZrO[sub 2] or transformed into cubic phase at about 1,200C. The t[prime]-t[double prime] change occurred reversibly below 1,100C.

  2. Bioactivity of phytochemicals in some lesser-known plants and their effects and potential applications in livestock and aquaculture production systems.

    PubMed

    Makkar, H P S; Francis, G; Becker, K

    2007-10-01

    Livestock and aquaculture production is under political and social pressure, especially in the European Union (EU), to decrease pollution and environmental damage arising due to animal agriculture. The EU has banned the use of antibiotics and other chemicals, which have been shown to be effective in promoting growth and reducing environment pollutants because of the risk caused to humans by chemical residues in food and by antibiotic resistance being passed on to human pathogens. As a result of this, scientists have intensified efforts in exploiting plants, plant extracts or natural plant compounds as potential natural alternatives for enhancing the livestock productivity. This paper discusses work on the effects of various phytochemicals and plant secondary metabolites in ruminant and fish species. The focus is on (i) plants such as Ananas comosus (pine apple), Momordica charantia (bitter gourd) and Azadirachta indica (neem) containing anthelmintic compounds and for their use for controlling internal parasites; (ii) plants containing polyphenols and their applications for protecting proteins from degradation in the rumen, increasing efficiency of microbial protein synthesis in rumen and decreasing methane emission; for using as antioxidants, antibacterial and antihelmintic agents; and for changing meat colour and for increasing n-3 fatty acids and conjugated linoleic acid in meat; (iii) saponin-rich plants such as quillaja, yucca and Sapindus saponaria for increasing the efficiency of rumen fermentation, decreasing methane emission and enhancing growth; for producing desired nutritional attributes such as lowering of cholesterol in monogastric animals; for increasing growth of fish (common carp and Nile tilapia) and for changing male to female ratio in tilapia; and for use as molluscicidal agents; (iv) Moringa oleifera leaves as a source of plant growth factor(s), antioxidants, beta-carotene, vitamin C, and various glucosinolates and their degraded products for

  3. Seismic Monitoring at the Underground Nuclear Research Laboratory in Mol, Belgium - 12461

    SciTech Connect

    Areias, Lou

    2012-07-01

    Micro-seismic piezoelectric transmitters installed in the Boom Clay at HADES produce predominantly high frequency signals, above 5 kHz, which favour the generation of P waves. However, above 5 kHz shear (S) waves are not detected by the installation. Recent studies at HADES indicate that it is possible to detect S waves with the current setup when applying a low (5 kHz) cut-off filter. The results also show that S waves have frequencies mainly below 1 kHz, while P waves are detectable at all of the eight transmitted frequencies but show optimum resolution in the range of 7 to 23 kHz. Although the system offers great potential for monitoring the evolution of a geological disposal site, further improvements in signal generation and treatment are necessary. One of these includes the design and testing of a new S-wave source at HADES planned in the framework of the EC MoDeRn project (http://www.modern-fp7.eu/). The seismic installation at HADES continues to provide useful information on the changing properties of the Boom Clay in the near and far field around the PRACLAY gallery since its start of operation in 2006. In the future, the system will also monitor the PRACLAY heater experiment that will start in 2012 and go on for 10 years. So far, the results of long term seismic monitoring show that S waves contain frequencies mainly below 1 kHz. The P waves are detectable at all of the eight transmitted frequencies but show optimum resolution in the range of 7 to 23 kHz. To improve the signal-to-noise ratio and detection of S waves at HADES it is, therefore, necessary to apply a strong low-pass filter that matches the S-wave frequency content. Due to the different frequency ranges observed for the P and S waves, it is recommended to treat them separately. The evolution of both P and S wave velocities in the EDZ around the PRACLAY gallery show continued recovery since its construction in 2007. Modelling results of the variation in crack density obtained from the inversion of the modelled P-wave transmission velocities further confirm the recovery of the EDZ and the self-healing properties of the Boom Clay. (authors)

  4. In situ chemical osmosis experiment in the Boom Clay at the Mol underground research laboratory

    NASA Astrophysics Data System (ADS)

    Garavito, A. M.; De Cannière, P.; Kooi, H.

    Studies on the compatibility of Boom Clay with large amounts of nitrate- bearing bituminized radioactive waste have recently raised a particular interest for osmosis-induced effects in this reference formation in Belgium. Indeed, water flow and solute transport may be associated with several types of driving forces, or gradients (chemical, electrical, thermal), in addition to the hydraulic forces, resulting in the so-called coupled flows. Fluid flow caused by driving forces different than hydraulic gradients is referred to as osmosis. Chemical osmosis, the water flow induced by a chemical gradient across a semi-permeable membrane, can generate pressure increase. The question thus arises if there is a risk to create high pore pressures that could damage the near-field of medium-level waste (MLW) galleries, if osmotically driven water flows towards the galleries are produced by the release of large amounts of NaNO 3 (750 t) in the formation. To what extent a low-permeability clay formation such as the Boom Clay acts as an osmotic membrane is thus a key issue to assess the relevance of osmosis phenomena for the disposal of medium-level waste. An in situ osmosis experiment has been conducted at the H ADES underground research laboratory to determine the osmotic efficiency of Boom Clay at the field scale. A recently developed chemical osmosis flow continuum model has been used to design the osmosis experiment, and to interpret the water pressure measurements. Experimental data could be reproduced quite accurately by the model, and the inferred parameter values are consistent with independent determinations for Boom Clay. A rapid water pressure increase (but limited to about a 2 m water column) was observed after 12 h in the filter containing the more saline water. Then, the osmotically induced water pressure slowly decays on several months. So, the experimental results obtained in situ confirm the occurrence of non-hydraulic flow phenomena (chemical osmosis) in a low-permeability plastic formation such as the Boom Clay. The osmotic efficiency of Boom Clay is high under undisturbed chemical conditions ( σ = 0.41 at 0.014 M NaHCO 3), but rapidly decreases when the dissolved salts concentration increases ( σ = 0.07 at 0.14 M NaHCO 3). A semi-permeable membrane behaviour of the Boom Clay (high efficiencies) may be expected for the disposal of nitrate-bearing radioactive waste. However, the presently observed osmotically induced pressure is too low to have a significant mechanical impact on the host rock. Finally, the short duration of the osmosis test performed suggests that the shut-in test method used is effective for osmosis testing.

  5. Antioxidant Compound Extraction from Maqui (Aristotelia chilensis [Mol] Stuntz) Berries: Optimization by Response Surface Methodology

    PubMed Central

    Quispe-Fuentes, Issis; Vega-Gálvez, Antonio; Campos-Requena, Víctor H.

    2017-01-01

    The optimum conditions for the antioxidant extraction from maqui berry were determined using a response surface methodology. A three level D-optimal design was used to investigate the effects of three independent variables namely, solvent type (methanol, acetone and ethanol), solvent concentration and extraction time over total antioxidant capacity by using the oxygen radical absorbance capacity (ORAC) method. The D-optimal design considered 42 experiments including 10 central point replicates. A second-order polynomial model showed that more than 89% of the variation is explained with a satisfactory prediction (78%). ORAC values are higher when acetone was used as a solvent at lower concentrations, and the extraction time range studied showed no significant influence on ORAC values. The optimal conditions for antioxidant extraction obtained were 29% of acetone for 159 min under agitation. From the results obtained it can be concluded that the given predictive model describes an antioxidant extraction process from maqui berry.

  6. PyMOL mControl: Manipulating Molecular Visualization with Mobile Devices

    ERIC Educational Resources Information Center

    Lam, Wendy W. T.; Siu, Shirley W. I.

    2017-01-01

    Viewing and manipulating three-dimensional (3D) structures in molecular graphics software are essential tasks for researchers and students to understand the functions of molecules. Currently, the way to manipulate a 3D molecular object is mainly based on mouse-and-keyboard control that is usually difficult and tedious to learn. While gesture-based…

  7. VizieR Online Data Catalog: ExoMol. XVII: SO3 (Underwood+, 2016)

    NASA Astrophysics Data System (ADS)

    Underwood, D. S.; Yurchenko, S. N.; Tennyson, J.; Al-Refaie, A. F.; Clausen, S.; Fateev, A.

    2017-01-01

    Because of their size, the transitions are listed in 500 separate files, each containing all the transitions in a 10cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the highest frequency in the range; thus the a-4690.dat file contains all the transitions of SO3 in the frequency range 4680-4690cm-1 but not including 4680cm-1. The transition files a-xxxx.dat contain three columns: the reference number in the energy file of the upper state, that of the lower state and the Einstein A coefficient of the transition. The energy file and the transitions files are bzipped, and need to be extracted before use. We also provide the partition functions for each molecule in the range 0 to 1000K. (3 data files).

  8. Batch and Continuous Ultrasound Assisted Extraction of Boldo Leaves (Peumus boldus Mol.).

    PubMed

    Petigny, Loïc; Périno-Issartier, Sandrine; Wajsman, Joël; Chemat, Farid

    2013-03-12

    Vegetal extracts are widely used as primary ingredients for various products from creams to perfumes in the pharmaceutical, nutraceutic and cosmetic industries. Having concentrated and active extract is essential, as the process must extract as much soluble material as possible in a minimum time, using the least possible volume of solvent. The boldo leaves extract is of great interest for the industry as it holds a great anti-oxidant activity due to high levels of flavonoids and alkaloids such as boldine. Ultrasound Assisted Extraction (UAE) has been used to improve the efficiency of the plant extraction, reducing extraction time, increasing the concentration of the extract with the same amount of solvent and plant material. After a preliminary study, a response surface method has been used to optimize the extraction of soluble material from the plant. The results provided by the statistical analysis revealed that the optimized conditions were: sonication power 23 W/cm2 for 40 min and a temperature of 36 °C. The optimized parameters of the UAE provide a better extraction compared to a conventional maceration in terms of process time (30 min instead of 120 min), higher yield, more energy saving, cleanliness, safety and product quality.

  9. Free-radical scavengers and antioxidants from Peumus boldus Mol. ("Boldo").

    PubMed

    Schmeda-Hirschmann, G; Rodriguez, J A; Theoduloz, C; Astudillo, S L; Feresin, G E; Tapia, A

    2003-04-01

    The dry leaves of Peumus boldus (Monimiaceae) are used in infusion or decoction as a digestive and to improve hepatic complains. Preliminary assays showed free-radical scavenging activity in hot water extracts of boldo leaves, measured by the decoloration of a methanolic solution of the 1,1-diphenyl-2-picryl-hydrazyl radical (DPPH). Assay-guided isolation led to the active compounds. Catechin proved to be the main free-radical scavenger of the extracts. Lipid peroxidation in erythrocytes was inhibited by boldo extracts and fractions at 500 microg/ml with higher effect for the ethyl acetate soluble and alkaloid fractions. The IC50 for catechin and boldine in the lipid peroxidation test were 75.6 and 12.5 microg/ml, respectively. On the basis of dry starting material the catechin content in the crude drug was 2.25% while the total alkaloid calculated as boldine was 0.06%. The activity of boldine was six times higher than catechin in the lipid peroxidation assay. However, the mean catechin:total alkaloid content ratio was 37:1. The relative concentration of alkaloids and phenolics in boldo leaves and their activity suggest that free-radical scavenging effect is mainly due to catechin and flavonoids and that antioxidant effect is mainly related with the catechin content The high catechin content of boldo leaves and its bioactivity suggest that quality control of Boldo folium has to combine the analysis of catechin as well as their characteristic aporphine alkaloids.

  10. Batch and Continuous Ultrasound Assisted Extraction of Boldo Leaves (Peumus boldus Mol.)

    PubMed Central

    Petigny, Loïc; Périno-Issartier, Sandrine; Wajsman, Joël; Chemat, Farid

    2013-01-01

    Vegetal extracts are widely used as primary ingredients for various products from creams to perfumes in the pharmaceutical, nutraceutic and cosmetic industries. Having concentrated and active extract is essential, as the process must extract as much soluble material as possible in a minimum time, using the least possible volume of solvent. The boldo leaves extract is of great interest for the industry as it holds a great anti-oxidant activity due to high levels of flavonoids and alkaloids such as boldine. Ultrasound Assisted Extraction (UAE) has been used to improve the efficiency of the plant extraction, reducing extraction time, increasing the concentration of the extract with the same amount of solvent and plant material. After a preliminary study, a response surface method has been used to optimize the extraction of soluble material from the plant. The results provided by the statistical analysis revealed that the optimized conditions were: sonication power 23 W/cm2 for 40 min and a temperature of 36 °C. The optimized parameters of the UAE provide a better extraction compared to a conventional maceration in terms of process time (30 min instead of 120 min), higher yield, more energy saving, cleanliness, safety and product quality. PMID:23481637

  11. SEABED: Small molEcule activity scanner weB servicE baseD.

    PubMed

    Fenollosa, Carlos; Otón, Marcel; Andrio, Pau; Cortés, Jorge; Orozco, Modesto; Goñi, J Ramon

    2015-03-01

    The SEABED web server integrates a variety of docking and QSAR techniques in a user-friendly environment. SEABED goes beyond the basic docking and QSAR web tools and implements extended functionalities like receptor preparation, library editing, flexible ensemble docking, hybrid docking/QSAR experiments or virtual screening on protein mutants. SEABED is not a monolithic workflow tool but Software as a Service platform. SEABED is a free web server available at http://www.bsc.es/SEABED. © The Author 2014. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  12. ExoMol line lists - XV. A new hot line list for hydrogen peroxide

    NASA Astrophysics Data System (ADS)

    Al-Refaie, Ahmed F.; Polyansky, Oleg L.; Ovsyannikov, Roman I.; Tennyson, Jonathan; Yurchenko, Sergei N.

    2016-09-01

    A computed line list for hydrogen peroxide, H216O2, applicable to temperatures up to T = 1250 K is presented. A semi-empirical high-accuracy potential energy surface is constructed and used with an ab initio dipole moment surface as input TROVE to compute 7.5 million rotational-vibrational states and around 20 billion transitions with associated Einstein-A coefficients for rotational excitations up to J = 85. The resulting APTY line list is complete for wavenumbers below 6000 cm-1 (λ < 1.67 μm) and temperatures up to 1250 K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN data base and literature. Our rms with line positions from the literature is 0.152 cm-1 and our absolute intensities agree better than 10 per cent. The full line list is available from the CDS data base as well as at www.exomol.com.

  13. VizieR Online Data Catalog: ExoMol line lists for SO2 (Underwood+, 2016)

    NASA Astrophysics Data System (ADS)

    Underwood, D. S.; Tennyson, J.; Yurchenko, S. N.; Huang, X.; Schwenke, D. W.; Lee, T. J.; Clausen, S.; Fateev, A.

    2016-03-01

    The data are in two parts. The first, 32S-16O2.states contains a list of rovibrational states. Each state is labelled with 3 vibrational (v1, v2, v3) and 3 rotational (J, Ka, Kc) quantum numbers and total parity. The total degeneracy is also given to facilitate the intensity calculations. Because of their size, the transitions are listed in 80 separate files, each containing all the transitions in a 100cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the lowest frequency in the range and the upper frequency limit; thus the 32S-16O2ExoAmes00500-00600.trans file contains all the transitions in the frequency range 500-600cm-1 but not including 600cm-1. The transition files 32S-16O2ExoAmesxxxxx-yyyyy.trans contain three columns: the reference number in the energy file of the upper state; that of the lower state; and the Einstein A coefficient of the transition. The energy file and the transitions files are zipped, and need to be extracted before use. (2 data files).

  14. ExoMol line lists - XVIII. The high-temperature spectrum of VO

    NASA Astrophysics Data System (ADS)

    McKemmish, Laura K.; Yurchenko, Sergei N.; Tennyson, Jonathan

    2016-11-01

    An accurate line list, VOMYT, of spectroscopic transitions is presented for hot VO. The 13 lowest electronic states are considered. Curves and couplings are based on initial ab initio electronic structure calculations and then tuned using available experimental data. Dipole moment curves, used to obtain transition intensities, are computed using high levels of theory (e.g. MRCI/aug-cc-pVQZ using state-specific or minimal-state complete active space for dipole moments). This line list contains over 277 million transitions between almost 640 000 energy levels. It covers the wavelengths longer than 0.29 μm and includes all transitions from energy levels within the lowest nine electronic states which have energies less than 20 000 cm-1 to upper states within the lowest 13 electronic states which have energies below 50 000 cm-1. The line lists give significantly increased absorption at infrared wavelengths compared to currently available VO line lists. The full line lists is made available in electronic form via the CDS database and at www.exomol.com.

  15. MolView: a program for analyzing and displaying atomic structures on the Macintosh personal computer.

    PubMed

    Smith, T J

    1995-04-01

    A program is described that allows the user to analyze and display atomic structures on any Macintosh personal computer. The program reads ASCII format structure files including PDB, plot files from the graphics programs O and FRODO, and Cartesian coordinates from ChemDraw 3D. The program has a graphical interface that features floating button palettes for objects and tools. The structures may be displayed using stick, ball-and-stick, space-filling, and ribbon models. Each type of drawing can be colored according to a variety of schemes to accentuate various structural aspects. The figures can be rotated, displayed in stereo, and exported using the Clipboard, PICT files, or Quick-Time movies. The structure can be further analyzed by displaying hydrogen bonds, making Ramachandran plots, labeling atoms, measuring distances, and finding neighboring atoms. By using the Macintosh computer and emphasizing a graphical interface, this program helps to bring structural analysis to students and researchers that may not have access to, or experience with, large graphics workstations. In addition, the object-oriented output PICT images are ideal for creating publication-ready diagrams that can be easily modified or inserted into other documents (e.g., see Refs. 1-3).

  16. VizieR Online Data Catalog: ExoMol line lists for CH4 (Yurchenko+, 2014)

    NASA Astrophysics Data System (ADS)

    Yurchenko, S. N.; Tennyson, J.

    2014-02-01

    The data are in two parts. The first, ch4_0-39.dat contains a list of 7,819,352 rovibrational states. Each state is labelled with: nine normal mode vibrational quantum numbers and the vibrational symmety; three rotational quantum numbers including the total angular momentum J and rotational symmetry; the total symmetry quantum number Gamma and the running number in the same (J,Gamma,Polyad) combination, where Polyad is a polyad number (see paper). In addition there are nine local mode vibrational numbers and the largest coefficient used to assign the state in question. Each rovibrational state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The total degeneracy is also given to facilitate the intensity calculations. Because of their size, the transitions are listed in 120 separate files, each containing all the transitions in a 100cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the lowest frequency in the range; thus the a-00500.dat file contains all the transitions in the frequency range 500-600cm-1. The transition files contain three columns: the reference number in the energy file of the upper state; that of the lower state; and the Einstein A coefficient of the transition. The energy file and the transitions files are zipped, and need to be extracted before use. There is a Fortran 90 programme, s_10to10.f90 which may be used to generate synthetic spectra (see s_10to10.txt for details). Using this, it is possible to generate absorption or emission spectra in either 'stick' form or else cross-sections convoluted with a gaussian with the half-width at half maximum being specified by the user, or with a the temperature-dependent doppler half-width. Sample input files s*.inp for use with s10to10.f90 are supplied. (9 data files).

  17. Using the PyMOL Application to Reinforce Visual Understanding of Protein Structure

    ERIC Educational Resources Information Center

    Rigsby, Rachel E.; Parker, Alison B.

    2016-01-01

    Visualization of chemical concepts can be challenging for many students. This is arguably a critical skill for beginning students of biochemistry to develop, since new information is often presented visually in the form of textbook figures. It is recommended that visual literacy be explicitly taught in the classroom rather than assuming that…

  18. Using the PyMOL Application to Reinforce Visual Understanding of Protein Structure

    ERIC Educational Resources Information Center

    Rigsby, Rachel E.; Parker, Alison B.

    2016-01-01

    Visualization of chemical concepts can be challenging for many students. This is arguably a critical skill for beginning students of biochemistry to develop, since new information is often presented visually in the form of textbook figures. It is recommended that visual literacy be explicitly taught in the classroom rather than assuming that…

  19. Met-Cars : une classe unique d'agrégats moléculaires

    NASA Astrophysics Data System (ADS)

    Leskiw, Brian D.; Castleman, A. Welford

    2002-04-01

    Currently there is extensive interest in systems of finite size as they often give rise to unique properties that differ from those of an extended solid or the individual molecular constituents of which they are comprised. Particularly interesting are systems whose composition can be selectively chosen, and ones whose individual characteristics may be retained, thus allowing them to serve as the building blocks for nanostructured/cluster-assembled materials. In 1992 we discovered a new class of molecular clusters termed metallocarbohedrenes, or Met-Cars for short, which involve bonding between early transition metals and carbon with a stoichiometry of M 8C 12. Calculations, as well as recent experimental findings, suggest that these species exhibit considerable free electron behavior which becomes manifested through observations of changing electronic energy levels with the nature of the metal. Indications that it is possible to produce Met-Cars with various endohedral atoms, as well as the finding that other metals and non-metal atoms may also be substituted in the cage lattice, suggest that these cluster materials are valuable in the context of unraveling the properties of condensed matter of finite size. This also opens an avenue for exploring the prospect that they may provide building blocks for new materials. Their discovery, formation, and ionization dynamics are reviewed herein. To cite this article: B.D. Leskiw, A.W. Castleman, C. R. Physique 3 (2002) 251-272.

  20. VizieR Online Data Catalog: Properties of SCUBA cores in Perseus mol. cloud (Curtis+, 2010)

    NASA Astrophysics Data System (ADS)

    Curtis, E. I.; Richer, J. S.

    2013-05-01

    We extracted fully calibrated and reduced SCUBA 850um maps across the four regions in Perseus we observed with HARP from the data presented by Hatchell et al. (2005, Cat. J/A+A/440/151), where we refer the reader for details of the observations and processing. In short, the data were taken during 20 nights between 1999 and 2003. (2 data files).

  1. Mol-Gastronomie Von Schäumen und Träumen

    NASA Astrophysics Data System (ADS)

    Vilgis, Thomas A.

    2005-01-01

    Traumhafte Souffles, köstliches Schokoladenmus, süße Meringuen, lockere Biskuits, wem läuft bei diesen Kulinarien nicht das Wasser im Munde zusammen. In Abwandlung des Sprichworts erweisen sich solche Schäume tatsächlich als Träume, jedenfalls zu Tisch.

  2. ExoMol molecular line lists - XVII. The rotation-vibration spectrum of hot SO3

    NASA Astrophysics Data System (ADS)

    Underwood, Daniel S.; Yurchenko, Sergei N.; Tennyson, Jonathan; Al-Refaie, Ahmed F.; Clausen, Sønnik; Fateev, Alexander

    2016-11-01

    Sulphur trioxide (SO3) is a trace species in the atmospheres of the Earth and Venus, as well as being an industrial product and an environmental pollutant. A variational line list for 32S16O3, named UYT2, is presented containing 21 billion vibration-rotation transitions. UYT2 can be used to model infrared spectra of SO3 at wavelengths longwards of 2 μm (ν < 5000 cm-1) for temperatures up to 800 K. Infrared absorption cross-sections recorded at 300 and 500 C are used to validate the UYT2 line list. The intensities in UYT2 are scaled to match the measured cross-sections. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.

  3. Crystalline Forms in a Copolymer of Vinylidene Fluoride and Trifluoroethylene (52/48 Mol %).

    DTIC Science & Technology

    1981-11-01

    ethylene, provided by Daikin Kogyo Co., Ltd, Japan. 23 They had been prepared by bulk polymerization at 221C using a peroxide initiator, and were in...transition region. ACKNOWLEDGEMENTS We would like to thank Drs. J. Sako of Daikin Kogyo Co., Ltd., and R. Ferren of Pennwalt Corp. for pro- vision of

  4. Plasma etch challenges with new EUV lithography material introduction for patterning for MOL and BEOL

    NASA Astrophysics Data System (ADS)

    Lee, Changwoo; Nagabhirava, Bhaskar; Goss, Michael; Wang, Peng; Friddle, Phil; Schmitz, Stafan; Wu, Jian; Yang, Richard; Mignot, Yann; Rassoul, Nouradine; Hamieh, Bassem; Beique, Genevieve; Labonte, Andre; Labelle, Catherine; Arnold, John; Mucci, John

    2015-03-01

    As feature critical dimension (CD) shrinks towards and beyond the 7nm node, patterning techniques for optical lithography with double and triple exposure will be replaced by EUV patterning. EUV enables process and overlay improvement, as well as a potential cost reduction due to fewer wafer passes and masks required for patterning. However, the EUV lithography technique introduces newer types of resists that are thinner and softer compared to conventional 193nm resists currently being used. The main challenge is to find the key etch process parameters to improve the EUV resist selectivity, reduce LER and LWR, minimize line end shrink, improve tip-to-tip degradation, and avoid line wiggling while still enabling previous schemes such as trench-first-metal-hard-mask (TFMHM), self-aligned via (SAV) and self-aligned contact (SAC). In this paper, we will discuss some of the approaches that we have investigated to define the best etch process adjustments to enable EUV patterning. RF pulsing is one of the key parameters utilized to overcome most of the previously described challenges, and has also been coupled with stack optimization. This study will focus on RF pulsing (high vs. low frequency results) and bias control (RF frequency dependence). In particular, pulsing effects on resist morphology, selectivity and profile management will be reported, as well as the role of aspect ratio and etch chemistry on organic mask wiggling and collapse. This work was performed by the Research Alliance Teams at various IBM Research and Development Facilities.

  5. Metastability of the martensitic transformation in a 12 mol% ceria-zirconia alloy; II, grinding studies

    SciTech Connect

    Swain, M.V.; Hannink, R.H.J. . Div. of Materials Science and Technology)

    1989-08-01

    Observations of the grinding-induced transformation in single-phase Ce-TZP materials, referred to in an earlier paper, are presented. Two techniques were used to grind the surface: by hand in a slurry of abrasive particles and with a high-speed diamond-impregnated wheel. Significant differences in X-ray diffraction profiles between the two grinding methods were observed. Limited monoclinic ZrO/sub 2/ was detected on the machine-ground surface, along with the reversal of the tetragonal ZrO/sub 2/ (200) peak intensities. On the hand-ground surface, considerable monoclinic phase was observed. Transmission electron microscope studies at various depths below the ground surface were undertaken to identify the differences between these surfaces and fractured surfaces. A simple explanation is proposed for the reversal of the tetragonal peak intensities.

  6. ExoMol molecular line lists - XIV. The rotation-vibration spectrum of hot SO2

    NASA Astrophysics Data System (ADS)

    Underwood, Daniel S.; Tennyson, Jonathan; Yurchenko, Sergei N.; Huang, Xinchuan; Schwenke, David W.; Lee, Timothy J.; Clausen, Sønnik; Fateev, Alexander

    2016-07-01

    Sulphur dioxide is well-known in the atmospheres of planets and satellites, where its presence is often associated with volcanism, and in circumstellar envelopes of young and evolved stars as well as the interstellar medium. This work presents a line list of 1.3 billion 32S16O2 vibration-rotation transitions computed using an empirically adjusted potential energy surface and an ab initio dipole moment surface. The list gives complete coverage up to 8000 cm-1 (wavelengths longer than 1.25 μm) for temperatures below 2000 K. Infrared absorption cross-sections are recorded at 300 and 500 C are used to validated the resulting ExoAmes line list. The line list is made available in electronic form as supplementary data to this article and at www.exomol.com.

  7. [Storage of cereal bars with mesquite cotyledon (Prosopis chilensis (Mol) Stuntz)].

    PubMed

    Escobar, B; Estévez, A M; Guiñez, M A

    2000-06-01

    The use of walnut or peanut in the elaboration of cereal bars represents a possible risk of undesirable changes during their storage due to their high content of unsaturated fatty acids in the oil; oxidizing of the fatty acids is one of the main causes of deterioration. Development of new snack products implies the use of packages that should protect the food against the damage caused by light and reduce the oxygen concentration of in their interior. The objective of this investigation was to evaluate the physical, chemical and sensory changes in the storage of cereal bars with peanut or walnut and mezquite cotyledon subjected to two thermal treatments, packed in cellophane or milky polypropilene. Four types of bars were elaborated with 6% of mezquite cotyledon, treated by microwaves or toasted, and with 18% of peanut or walnut. The bars were stored for 90 days at room temperature; and each 30 days it was measured moisture content, peroxides index, water activity, sensory quality and acceptability. The peroxides values (4.9-13.8 meq/kg of oil) indicates that the shelf life of the bars in all the studied treatments was 90 days. The packaging materials used allows to maintain in good conditions, for 3 months, the cereals bars of moisture (7.4-11.2%), water activity (0.50-0.65) and sensory acceptability.

  8. PyMOL mControl: Manipulating Molecular Visualization with Mobile Devices

    ERIC Educational Resources Information Center

    Lam, Wendy W. T.; Siu, Shirley W. I.

    2017-01-01

    Viewing and manipulating three-dimensional (3D) structures in molecular graphics software are essential tasks for researchers and students to understand the functions of molecules. Currently, the way to manipulate a 3D molecular object is mainly based on mouse-and-keyboard control that is usually difficult and tedious to learn. While gesture-based…

  9. Exploratory and structural data analysis of a sandy aquifer at Mol/Dessel, Belgium

    NASA Astrophysics Data System (ADS)

    Rogiers, Bart; Mallants, Dirk; Batelaan, Okke; Gedeon, Matej; Huysmans, Marijke; Dassargues, Alain

    2010-05-01

    In the framework of the disposal of short-lived low- and intermediate-level radioactive waste in a near-surface disposal facility in Dessel, Belgium, additional extensive site characterization has been performed in 2008. The gathered data now enclose 388 hydraulic conductivity measurements on samples of 8 cored boreholes. Additionally, secondary information as grain size analysis, resistivity, porosity, etc. was gathered. With this dataset, a small-scale probabilistic approach can be used 1) to validate the current existing deterministic groundwater models based on large-scale average hydraulic conductivity values, and 2) to support design for a monitoring network. In preparation for stochastic realizations of the subsurface, an exploratory and structural data analysis was performed and is presented here. The exploratory data analysis allows definition of hydrogeological units, independent from the existing lithostratigraphy. It also shows the presence of three conductivity classes within a strongly heterogeneous unit. Currently, only vertical structural data analysis is performed based on vertical data profiles. Semi-variograms and cross-variograms are calculated to characterize the spatial variance of the different hydrogeological units. Additional sampling and measurements will be performed in the future to provide information of the horizontal spatial variance. Together with the current results, these will serve as the basis for conditional stochastic simulation of groundwater flow and contaminant transport.

  10. Nanostructured crystals of fluorite phases Sr{sub 1−x}R{sub x}F{sub 2+x} (R Are Rare Earth Elements) and their ordering: 10. Ordering under spontaneous crystallization and annealing of Sr{sub 1−x}R{sub x}F{sub 2+x} Alloys (R = Tb-Lu, Y) with 23.8–36.1 mol % RF{sub 3}

    SciTech Connect

    Sulyanova, E. A. Karimov, D. N.; Sulyanov, S. N.; Zhmurova, Z. I.; Golubev, A. M.; Sobolev, B. P.

    2015-01-15

    The products of spontaneous crystallization (at a cooling rate of ∼200 K/min) of Sr{sub 1−x}R{sub x}F{sub 2+x} melts in the homogeneity range of the fluorite phase have been investigated. Thirty-two irrational compositions with 23.8–36.1 mol % RF{sub 3} and eight rational Sr{sub 2}RF{sub 7} compositions are obtained. With respect to the RF{sub 3} content, these compositions form five groups: (1) Sr{sub 0.762}R{sub 0.238}F{sub 2.238} (23.8% RF{sub 3}), (2) Sr{sub 0.744}R{sub 0.256}F{sub 2.256} (25.6%), (3) Sr{sub 0.718}R{sub 0.282}F{sub 2.282} (28.2%), (4) Sr{sub 2}RF{sub 7} (33.3%), and (5) Sr{sub 0.639}R{sub 0.361}F{sub 2.361} (36.1%). R = Tb-Lu, Y for all groups. Quenching melts of group 5 with R = Tb, Dy, and Ho leads to the formation of ordered phases with the trigonal distortion of the rhβ-Na{sub 7}Zr{sub 6}F{sub 31} type, while for melts of group 5 with R = Lu, quenching yields a phase of the trigonal rhα′-Sr{sub 4}Lu{sub 3}F{sub 17} type. In group 5 with R = Y, Er, Tm, or Yb and in groups 1–4 with all REEs, fluorite phases are formed. Annealing at 900 ± 20°C for 96 h with subsequent cooling at a rate of ∼200 K/min expands the variety of ordered phases: a phase with a new r type of orthorhombic distortion is formed in group 1 with R = Lu, in group 2 with R = Tm or Lu, and in group 3 with R = Ho-Lu, Y; a t-Sr{sub 2}RF{sub 7} phase with tetragonal distortion is formed in group 4 with R = Tb-Er, Y; and a phase of trigonal rhα′ type is formed in group 5 with R = Y, Yb, or Lu. A fluorite phase arises in group 1 with R = Tb-Lu, Y as a result of quenching and annealing. The tendency to ordering becomes more pronounced with an increase in the RF{sub 3} content and REE atomic number. The annealing conditions do not provide equilibrium or the completely ordered state of all alloys.

  11. In vivo delivery of bovine viral diahorrea virus, E2 protein using hollow mesoporous silica nanoparticles

    NASA Astrophysics Data System (ADS)

    Mahony, D.; Cavallaro, A. S.; Mody, K. T.; Xiong, L.; Mahony, T. J.; Qiao, S. Z.; Mitter, N.

    2014-05-01

    Our work focuses on the application of mesoporous silica nanoparticles as a combined delivery vehicle and adjuvant for vaccine applications. Here we present results using the viral protein, E2, from bovine viral diarrhoea virus (BVDV). BVDV infection occurs in the target species of cattle and sheep herds worldwide and is therefore of economic importance. E2 is a major immunogenic determinant of BVDV and is an ideal candidate for the development of a subunit based nanovaccine using mesoporous silica nanoparticles. Hollow type mesoporous silica nanoparticles with surface amino functionalisation (termed HMSA) were characterised and assessed for adsorption and desorption of E2. A codon-optimised version of the E2 protein (termed Opti-E2) was produced in Escherichia coli. HMSA (120 nm) had an adsorption capacity of 80 μg Opti-E2 per mg HMSA and once bound E2 did not dissociate from the HMSA. Immunisation studies in mice with a 20 μg dose of E2 adsorbed to 250 μg HMSA was compared to immunisation with Opti-E2 (50 μg) together with the traditional adjuvant Quillaja saponaria Molina tree saponins (QuilA, 10 μg). The humoral responses with the Opti-E2/HMSA nanovaccine although slightly lower than those obtained for the Opti-E2 + QuilA group demonstrated that HMSA particles are an effective adjuvant that stimulated E2-specific antibody responses. Importantly the cell-mediated immune responses were consistently high in all mice immunised with Opti-E2/HMSA nanovaccine formulation. Therefore we have shown the Opti-E2/HMSA nanoformulation acts as an excellent adjuvant that gives both T-helper 1 and T-helper 2 mediated responses in a small animal model. This study has provided proof-of-concept towards the development of an E2 subunit nanoparticle based vaccine.Our work focuses on the application of mesoporous silica nanoparticles as a combined delivery vehicle and adjuvant for vaccine applications. Here we present results using the viral protein, E2, from bovine viral

  12. Effect of the mineralizer solution in the hydrothermal synthesis of gadolinium-doped (10% mol Gd) ceria nanopowders.

    PubMed

    Dell'Agli, Gianfranco; Spiridigliozzi, Luca; Marocco, Antonello; Accardo, Grazia; Ferone, Claudio; Cioffi, Raffaele

    2016-05-18

    Gadolinium-doped ceria is an attractive electrolyte material for potential application in solid oxide fuel cells (SOFCs) operating at intermediate temperatures typically with 10%-20% substitution of Ce+4 by Gd+3. In particular, 10% gadolinium-doped ceria seems to have the highest values of conductivities among the other dopant compositions. Nanosized powders of gadolinium-doped ceria were prepared by hydrothermal treatment using coprecipitate as a precursor and in the presence of 3 different mineralizer solutions. The powders obtained were characterized by X-ray diffraction analysis, scanning electron microscopy, transmission electron microscopy and thermal analysis, while the electrical behavior of the corresponding pellets were ascertained by AC impedance spectroscopy. Nanocrystalline gadolinium-doped ceria powders with fluorite cubic crystal structure were obtained by hydrothermal treatment. Independent of the mineralizer used, these powders were able to produce very dense ceramics, especially when selecting an optimized sintering cycle. In contrast, the electrical behavior of the samples was influenced by the mineralizer solution, and the samples synthesized in the neutral and alkaline solutions showed higher values of electrical conductivity, in the range of temperatures of interest. By the coprecipitation method, it has been possible to synthesize nanosized gadolinium-doped cerium oxide in a fluorite structure, stable in a wide range of temperatures. Hydrothermal treatment directly on the as-synthesized coprecipitates, without any drying step, had a very positive effect on the powders, which can be sintered with a high degree of densification, especially with an optimized sintering cycle. Furthermore, the electrical behavior of these samples was very interesting, especially for the samples synthesized using neutral mineralizer solution and basic mineralizer solution.

  13. VizieR Online Data Catalog: ExoMol line list for H218O and H2

    NASA Astrophysics Data System (ADS)

    Polyansky, O. L.; Kyuberis, A. A.; Lodi, L.; Tennyson, J.; Yurchenko, S. N.; Ovsyannikov, R. I.; Zobov, N. F.

    2017-01-01

    Two line lists HotWat78 are reported, for H2O-17 and H2O-18. Each line list is in two parts, a states file and transition file. The first contains a list of rovibrational states. Each state is labelled with 3 vibrational (v1, v2, v3), 3 rotational (J, Ka, Kc) quantum numbers and a total symmetry. "-2" indicates that the quantum numbers are not available. The total degeneracy is given to facilitate the intensity calculations. Because of their size, the transitions are listed in 30 separate files (for each molecule), each containing all the transitions in a 1000cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the highest frequency in the range and the isotopic number of oxygen; thus the a-060-17.dat file contains all the transitions of H2O17 in the frequency range 5000-6000cm-1 but not including 5000cm-1. The transition files a-xxxxxx.dat contain three columns: the reference number in the energy file of the upper state, that of the lower state and the Einstein A coefficient of the transition. The energy file and the transitions files are bzipped, and need to be extracted before use. We also provide the partition functions for each molecule in the range 0 to 6000K. (5 data files).

  14. VizieR Online Data Catalog: ExoMol line list for H2S AYT2 (Yurchenko+, 2016)

    NASA Astrophysics Data System (ADS)

    Azzam, A. A. A.; Tennyson, J.; Yurchenko, S. N.; Naumenlo, O. V.

    2016-05-01

    The data are in two parts. The first, H2S_AYT2.dat contains a list of rovibrational states. Each state is labelled with 3 vibrational (v1, v2, v3) and 3 rotational (J, Ka, Kc) quantum numbers and total symmetry. An additional column indicates the source of the quantum numbers, empirical (e) or calculated (c). "---" (NaN) indicates that the quantum numbers are not available. The total degeneracy is given to facilitate the intensity calculations and the lifetimes (s) are given in the column 5. Because of their size, the transitions are listed in 20 separate files, each containing all the transitions in a 1000cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the lowest frequency in the range; thus the a_05000.dat file contains all the transitions in the frequency range 5000-6000cm-1 but not including 6000cm-1. The transition files a_xxxxx.dat contain three columns: the reference number in the energy file of the upper state, that of the lower state and the Einstein A coefficient of the transition. The energy file and the transitions files are bzipped, and need to be extracted before use. (2 data files).

  15. VizieR Online Data Catalog: ExoMol line lists for H216O2 (Al-Refaie+, 2016)

    NASA Astrophysics Data System (ADS)

    Al-Refaie, A. F.; Polyansky, O. L.; Tennyson, J.; Yurchenko, S. N.

    2016-06-01

    The data are in two parts. The first, h2o20-85.dat contains a list of 7,560,352 rovibrational states. Each state is labelled with: six normal mode vibrational quantum numbers the torsional symmetry number (tau) and the vibrational symmetry; three rotational quantum numbers including the total angular momentum J and rotational symmetry; the total symmetry quantum number Gamma and the running number in the same J,Gamma block. In addition there are six local mode vibrational numbers and the largest coefficient used to assign the state in question. Each rovibrational state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The total degeneracy is also given to facilitate the intensity calculations. Because of their size, the transitions are listed in 60 separate files, each containing all the transitions in a 100cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the lowest frequency in the range; thus the a-0500.dat file contains all the transitions in the frequency range 500-600cm-1. The transition files contain three columns: the reference number in the energy file of the upper state; that of the lower state; and the Einstein A coefficient of the transition. The energy file and the transitions files are zipped, and need to be extracted before use. There is a Fortran 90 programme, s_APTY.f90 which may be used to generate synthetic spectra (see s_APTY.txt for details). Using this, it is possible to generate absorption or emission spectra in either 'stick' form or else cross-sections convoluted with a gaussian with the half-width at half maximum being specified by the user, or with a the temperature-dependent doppler half-width. Sample input files s*.inp for use with sAPTY.f90 are supplied. (10 data files).

  16. mtsslSuite: In silico spin labelling, trilateration and distance-constrained rigid body docking in PyMOL

    NASA Astrophysics Data System (ADS)

    Hagelueken, Gregor; Abdullin, Dinar; Ward, Richard; Schiemann, Olav

    2013-10-01

    Nanometer distance measurements based on electron paramagnetic resonance methods in combination with site-directed spin labelling are powerful tools for the structural analysis of macromolecules. The software package mtsslSuite provides scientists with a set of tools for the translation of experimental distance distributions into structural information. The package is based on the previously published mtsslWizard software for in silico spin labelling. The mtsslSuite includes a new version of MtsslWizard that has improved performance and now includes additional types of spin labels. Moreover, it contains applications for the trilateration of paramagnetic centres in biomolecules and for rigid-body docking of subdomains of macromolecular complexes. The mtsslSuite is tested on a number of challenging test cases and its strengths and weaknesses are evaluated.

  17. ReefMedMol: Mollusca from the infralittoral rocky shores - the biocoenosis of photophilic algae - in the Mediterranean Sea.

    PubMed Central

    Koutsoubas, Drosos; Arvanitidis, Christos; Chatzigeorgiou, Giorgos

    2016-01-01

    Abstract Background This paper describes two datasets on the molluscan fauna from the Mediterranean infralittoral reef ecosystem - the biocoenosis of photophilic algae. The first dataset is taken from the East Mediterranean node of the NAGISA project. The second one is a compilation based on the available published material in peer - reviewed journals as well as from the accessible grey literature. These datasets cover a time period of 43 years from 1969 to 2012 from several locations spanning the Mediterranean Sea. New information This dataset is the only one available from this important Mediterranean Habitat, coded as 1170 in the Habitats Directive (92/43/EEC) and can provide valuable information on the needs of ecosystems functions and services assessment, habitat and species conservation as well as marine spatial planning. PMID:27932901

  18. Observation des cycles enzymatiques des ADN topoisomérases par micromanipulation de molécules individuelles

    NASA Astrophysics Data System (ADS)

    Strick, Terence R.; Charvin, Gilles; Dekker, Nynke H.; Allemand, Jean-François; Bensimon, David; Croquette, Vincent

    In this article, we describe single-molecule assays using magnetic traps and we applied these assays to topoisomerase enzymes which unwind and disentangle DNA molecules. First, the elasticity of single DNA molecule is characterized using the magnetic trap. We show that a twisting constraint may be easily applied and that its effect upon DNA may be measured accurately. Then we describe how the topoisomerase activity may be observed at the single-molecule level giving direct access to the important biological parameters of the enzyme such as velocity and processivity. Furthermore, individual cycles of unwinding can be observed in real time. This permits an accurate characterization of the enzyme's biochemical cycle. The data treatment required to identify and analyze individual topoisomerization cycles will be presented in detail. This analysis is applicable to a wide variety of molecular motors. To cite this article: T.R. Strick et al., C. R. Physique 3 (2002) 595-618.

  19. Temperature-dependent Sellmeier equation at terahertz frequency range for 1 mol % MgO-doped stoichiometric lithium tantalate

    NASA Astrophysics Data System (ADS)

    Lee, Kyu-Sup; Ko, Do-Kyeong; Yu, Nan Ei

    2017-04-01

    We first examined a temperature-dependent Sellmeier equation for the extraordinary refractive index of MgO-doped stoichiometric LiTaO3 (MgO:SLT) crystal via frequency-tunable narrowband terahertz (THz) generation at 0.4–1.8 THz and at a low temperature range of 80–300 K. The mean deviation of Sellmeier equation fit was less than 0.3%, being equivalent with the predicted measurement uncertainty of 0.3%. The temperature effect (dn THz/dT) was 2.02 × 10‑3/K at 1 THz. Moreover, we showed the smaller birefringence for MgO:SLT than MgO-doped stoichiometric LiNbO3 at 300 K from THz time-domain spectroscopy. This study is crucial for material study itself and THz device engineering.

  20. CCD Photometry and Classification of Stars in the North America and Pelican Nebulae Region. I. Molėtai Photometry

    NASA Astrophysics Data System (ADS)

    Laugalys, V.; Straižys, V.

    Magnitudes and color indices in the Vilnius seven-color system are measured for 690 stars down to ~ 13.2 mag in the area of the North America and Pelican nebulae. Spectral types, absolute magnitudes, color excesses, interstellar extinctions and distances of the stars are determined. The plots of interstellar extinction A_V versus distance for the North America Nebula and for the dark cloud L935 show that both areas are covered by the same absorbing cloud, situated at a distance of 600 pc. The maximal extinction in the area of the nebula is ~ 3 mag, while in the dark cloud L935 it is much greater.

  1. VizieR Online Data Catalog: ExoMol line lists for formaldehyde H2CO (Al-Refaie+,

    NASA Astrophysics Data System (ADS)

    Al-Refaie, A. F.; Yachmenev, A.; Tennyson, J.; Yurchenko, S. N.

    2015-01-01

    The data are in two parts. The first, h2co_0-70.dat contains a list of 10,296,998 rovibrational states. Each state is labelled with: 6 normal mode vibrational quantum numbers, and the vibrational symmetry; three rotational quantum numbers including the total angular momentum J, the projection of J in the z-axis K,rotational symmetry and the total symmetry quantum number Gamma In addition there are six local mode vibrational numbers and the largest coeffecient used to assign the state in question. Each rovibrational state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The total degeneracy is also given to facilitate the intensity calculations. Because of their size, the transitions are listed in 100 separate files, each containing all the transitions in a 100cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the lowest frequency in the range; thus the a-00500.dat file contains all the transitions in the frequency range 500-600cm-1. The transition files contain three columns: the reference number in the energy file of the upper state; that of the lower state; and the Einstein A coefficient of the transition. The energy file and the transitions files are zipped, and need to be extracted before use. There is a Fortran 90 programme, s_AYTY.f90 which may be used to generate synthetic spectra (see s_AYTY.txt for details). Using this, it is possible to generate absorption or emission spectra in either 'stick' form or else cross-sections convoluted with a gaussian with the half-width at half maximum being specified by the user, or with a the temperature-dependent doppler half-width. Sample input files s*.inp for use with sSAlTY.f90 are supplied. (9 data files).

  2. VizieR Online Data Catalog: ExoMol line lists for phosphine (PH3) (Sousa-Silva+,

    NASA Astrophysics Data System (ADS)

    Sousa-Silva, C.; Al-Refaie, A. F.; Tennyson, J.; Yurchenko, S. N.

    2014-11-01

    The data are in two parts. The first, ph3_0-46.dat contains a list of 9,787,832 rovibrational states. Each state is labelled with: 6 normal mode vibrational quantum numbers, 1 multiplexed L quantum number and the vibrational symmetry; three rotational quantum numbers including the total angular momentum J, the projection of J in the z-axis K,rotational symmetry and the total symmetry quantum number Gamma In addition there are nine local mode vibrational numbers and the largest coefficient used to assign the state in question. Each rovibrational state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The total degeneracy is also given to facilitate the intensity calculations. Because of their size, the transitions are listed in 100 separate files, each containing all the transitions in a 100cm-1 frequency range. These and their contents are ordered by increasing frequency. The name of the file includes the lowest frequency in the range; thus the a-00500.dat file contains all the transitions in the frequency range 500-600cm-1. The transition files contain three columns: the reference number in the energy file of the upper state; that of the lower state; and the Einstein A coefficient of the transition. The energy file and the transitions files are zipped, and need to be extracted before use. There is a Fortran 90 programme, s_SAlTY.f90 which may be used to generate synthetic spectra (see s_SAlTY.txt for details). Using this, it is possible to generate absorption or emission spectra in either 'stick' form or else cross-sections convoluted with a gaussian with the half-width at half maximum being specified by the user, or with a the temperature-dependent doppler half-width. Sample input files s*.inp for use with sSAlTY.f90 are supplied. (10 data files).

  3. Test and evaluation of the one-meter, fuel rod calorimeter at Mol, Belgium, 1-12 June 1981

    SciTech Connect

    Rodenburg, W.W.; Keddar, A.

    1982-10-29

    In order to test the performance of the l-m fuel rod calorimeter, measurements were made of fuel rods with three different plutonium isotopic compositions containing from 3.6 to 28.5 g of plutonium. Measurement times were nominally 2 h: 1 h for a fuel rod measurement and 1 h for a base-line measurement. From these measurements, the precision (1 S.D.) of the calorimeter power measurement is 1 mW over the range of 10 to 135 mW. For rods with powers greater than 50 mW, apparent biases of up to 3% were within measured and assumed experimental errors. It is not possible from these data to identify the source of biases of -5.8% and -7% found for two rods. A problem encountered with the electric rod calibration requires further study. 1 figure, 7 tables.

  4. Broad Temperature Pinning Study of 15 mol.% Zr-Added (Gd, Y)-Ba-Cu-O MOCVD Coated Conductors

    SciTech Connect

    Xu, AX; Khatri, N; Liu, YH; Majkic, G; Galstyan, E; Selvamanickam, V; Chen, YM; Lei, CH; Abraimov, D; Hu, XB; Jaroszynski, J; Larbalestier, D

    2015-06-01

    BaZrO3 (BZO) nanocolumns have long been shown to be very effective for raising the pinning force F-p of REBa2Cu3Ox (REBCO, where RE = rare earth) films at high temperatures and recently at low temperatures too. We have successfully incorporated a high density of BZO nanorods into metal organic chemical vapor deposited (MOCVD) REBCO coated conductors via Zr addition. We found that, compared to the 7.5% Zr-added coated conductor, dense BZO nanorod arrays in the 15% Zr-added conductor are effective over the whole temperature range from 77 K down to 4.2 K. We attribute the substantially enhanced J(c) at 30 K to the weak uncorrelated pinning as well as the strong correlated pinning. Meanwhile, by tripling the REBCO layer thickness to similar to 2.8 mu m, the engineering critical current density J(e) at 30 K exceeds J(e) of optimized Nb-Ti wires at 4.2 K.

  5. The Potential of Algarrobo ( Prosopis chilensis (Mol.) Stuntz) for Regeneration of Desertified Soils: Assessing Seed Germination Under Saline Conditions

    NASA Astrophysics Data System (ADS)

    Westphal, Claus; Gachón, Paloma; Bravo, Jaime; Navarrete, Carlos; Salas, Carlos; Ibáñez, Cristian

    2015-07-01

    Due to their multipurpose use, leguminous trees are desirable for the restoration of degraded ecosystems. Our aim was to investigate seed germination of the leguminous tree Prosopis chilensis in response to salinity, one of the major abiotic challenges of desertified soils. Germination percentages of seed from 12 wild P. chilensis populations were studied. Treatments included four aqueous NaCl concentrations (150, 300, 450, and 600 mM). In each population, the highest germination percentage was seen using distilled water (control), followed closely by 150 mM NaCl. At 300 mM NaCl or higher salt concentration, germination was progressively inhibited attaining the lowest value at 450 mM NaCl, while at 600 mM NaCl germination remained reduced but with large variation among group of samples. These results allowed us to allocate the 12 groups from where seeds were collected into three classes. First, the seeds from Huanta-Rivadavia showed the lowest percent germination for each salt condition. The second group was composed of moderately salt-tolerant seeds with 75 % germination at 300 mM NaCl, followed by 50 % germination at 450 mM NaCl and 30 % germination at 600 mM NaCl. The third group from Maitencillo and Rapel areas was the most salt tolerant with an impressive seed germination level of 97 % at 300 mM NaCl, 82 % at 450 mM NaCl, and 42 % at 600 mM NaCl. Our results demonstrate that P. chilensis seeds from these latter localities have an increased germination capability under saline stress, confirming that P. chilensis is an appropriate species to rehabilitate desertified soils.

  6. ExoMol line lists - VII. The rotation-vibration spectrum of phosphine up to 1500 K

    NASA Astrophysics Data System (ADS)

    Sousa-Silva, Clara; Al-Refaie, Ahmed F.; Tennyson, Jonathan; Yurchenko, Sergei N.

    2015-01-01

    A comprehensive hot line list is calculated for 31PH3 in its ground electronic state. This line list, called SAlTY, contains almost 16.8 billion transitions between 7.5 million energy levels and it is suitable for simulating spectra up to temperatures of 1500 K. It covers wavelengths longer than 1 μm and includes all transitions to upper states with energies below hc × 18 000 cm-1 and rotational excitation up to J = 46. The line list is computed by variational solution of the Schrödinger equation for the rotation-vibration motion employing the nuclear-motion program TROVE. A previously reported ab initio dipole moment surface is used as well as an updated `spectroscopic' potential energy surface, obtained by refining an existing ab initio surface through least-squares fitting to the experimentally derived energies. Detailed comparisons with other available sources of phosphine transitions confirms SAlTY's accuracy and illustrates the incompleteness of previous experimental and theoretical compilations for temperatures above 300 K. Atmospheric models are expected to severely underestimate the abundance of phosphine in disequilibrium environments, and it is predicted that phosphine will be detectable in the upper troposphere of many substellar objects. This list is suitable for modelling atmospheres of many astrophysical environments, namely carbon stars, Y dwarfs, T dwarfs, hot Jupiters and Solar system gas giant planets. It is available in full from the Strasbourg data centre, CDS, and at www.exomol.com.

  7. Fatty acid profile of hind leg muscle in female and male nutria (Myocastor coypus Mol.), fed green forage diet.

    PubMed

    Głogowski, Robert; Czauderna, Marian; Rozbicka, Agnieszka; Krajewska, Katarzyna A; Clauss, Marcus

    2010-07-01

    The study describes the profile of fatty acids in hind leg muscle of 18 female and 12 male nutria reared on an extensive system farm in eastern Poland with a diet based on fresh forage. When compared to results from nutrias from an intensive production system from the literature, the forage-fed animals had lower proportions of saturated fatty acids, and higher proportions of n3-fatty acids in their muscle tissue; in particular, n6:n3-fatty acid ratios were lower (2.6-3.0) in forage-fed animals compared to intensively reared animals (16.8-28.9). These findings underline that using forage-based diets is feasible in nutrias, and an economic way to improve the fatty acid composition of their meat. Copyright 2010 Elsevier Ltd. All rights reserved.

  8. ExoMol molecular line lists - XVI. The rotation-vibration spectrum of hot H2S

    NASA Astrophysics Data System (ADS)

    Azzam, Ala'a. A. A.; Tennyson, Jonathan; Yurchenko, Sergei N.; Naumenko, Olga V.

    2016-08-01

    This work presents the AYT2 line list: a comprehensive list of 115 million 1H232S vibration-rotation transitions computed using an empirically adjusted potential energy surface and an ab initio dipole moment surface. The line list gives complete coverage up to 11 000 cm-1 (wavelengths longer than 0.91 μm) for temperatures up to 2000 K. Room temperature spectra can be simulated up to 20 000 cm-1 (0.5 μm) but the predictions at visible wavelengths are less reliable. AYT2 is made available in electronic form as supplementary data to this paper at www.exomol.com.

  9. Threshold Photoelectron Photoion Coincidence (TPEPICO) Studies. The Road to ± 0.1 kJ/mol Thermochemistry

    SciTech Connect

    Baer, Tomas

    2013-10-14

    The threshold photoelectron photoion coincidence (TPEPICO) technique is utilized to investigate the dissociation dynamics and thermochemistry of energy selected medium to large organic molecular ions. The reactions include parallel and consecutive steps that are modeled with the statistical theory in order to extract dissociation onsets for multiple dissociation paths. These studies are carried out with the aid of molecular orbital calculations of both ions and the transition states connecting the ion structure to their products. The results of these investigations yield accurate heats of formation of ions, free radicals, and stable molecules. In addition, they provide information about the potential energy surface that governs the dissociation process. Isomerization reactions prior to dissociation are readily inferred from the TPEPICO data.

  10. Long-time aging in 3 mol.% yttria-stabilized tetragonal zirconia polycrystals at human body temperature.

    PubMed

    Keuper, Melanie; Berthold, Christoph; Nickel, Klaus Georg

    2014-02-01

    We present new findings on the low-temperature degradation of yttria-stabilized zirconia at 37°C over several years and at high and low partial pressures of water. With the aid of focused ion beam cross-section confirmation studies we are able to show an extensive linear, continuous degradation without retardation, even at low temperatures and low water pressures. The characteristic layer growth and its inferred rate constant imply a lifetime of tens of years under simple tension and open the possibility of studying the longevity of these ceramics more rigorously. In addition, we show reproducibility complications of accelerated aging tests by the use of different autoclaves and possible implications for standardized procedures. Copyright © 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

  11. VizieR Online Data Catalog: ExoMol line lists for 28SiH4

    NASA Astrophysics Data System (ADS)

    Owens, A.; Yachmenev, A.; Thiel, W.; Tennyson, J.; Yurchenko, S. N.

    2017-08-01

    The states file sih4_e42.dat contains a list of rovibrational states. Each state is labelled with: nine TROVE local mode vibrational quantum numbers and the vibrational symmetry; three rotational quantum numbers including the total angular momentum J and rotational symmetry; the total symmetry quantum number Gamma. In addition there is a largest coefficients used to assign the state in question. Each rovibrational state has a unique number, which is the number of the row in which it appears in the file. This number is the means by which the state is related to the second part of the data system, the transitions files. The total degeneracy is also given to facilitate the intensity calculations. Because of their size, the transitions are listed in 50 separate files, each containing all the transitions in a 100cm-1 frequency range. These transition files T_*.dat contain the silane lines lines consisting of three columns: the reference number in the energy file of the upper state, that of the lower state, the Einstein A coefficient of the transition and the transition wavenumber. These entries are ordered by increasing frequency. The name of the file includes the lowest frequency in the range; thus the T_00500.dat file contains all the transitions in the frequency range 500-600cm-1. The energy file and the transitions files are bzipped, and need to be extracted before use. A programme ExoCross to generate synthetic spectra from these line lists can be obtained at www.exomol.com. (2 data files).

  12. Comparative study of 2mol% Li- and Mn-substituted lead-free potassium sodium niobate ceramics

    NASA Astrophysics Data System (ADS)

    Dahiya, Asha; Thakur, O. P.; Juneja, J. K.; Singh, Sangeeta; Dipti

    2014-12-01

    The effect of Li and Mn substitution on the dielectric, ferroelectric and piezoelectric properties of lead free K0.5Na0.5NbO3 (KNN) was investigated. Samples were prepared using a conventional solid state reaction method. The sintering temperature for all the samples was 1050°C. The optimum doping concentration for the enhancement of different properties without the introduction of any other co-dopants such as Ti, Sb, and La was investigated. X-ray diffraction analysis confirmed that all the samples crystallize in a single phase perovskite structure. The dielectric properties were investigated as a function of temperature and applied electric field frequency. Compared with Li-substituted KNN (KLNN), Mn-substituted KNN (KMNN) exhibited a higher dielectric constant ɛ max (i.e., 4840) at its critical transition temperature T c (i.e., 421°C) along with a lower value of tangent loss at 10 kHz and greater values of saturation polarisation P s (i.e., 20.14 μC/cm2) and remnant polarisation P r (i.e., 15.48 μC/cm2). The piezoelectric constant ( d 33) of KMNN was 178 pC/N, which is comparable to that of lead-based hard ceramics. The results presented herein suggest that B-site or Mn substitution at the optimum concentration results in good enhancement of different properties required for materials used in memory devices and other applications.

  13. The Potential of Algarrobo (Prosopis chilensis (Mol.) Stuntz) for Regeneration of Desertified Soils: Assessing Seed Germination Under Saline Conditions.

    PubMed

    Westphal, Claus; Gachón, Paloma; Bravo, Jaime; Navarrete, Carlos; Salas, Carlos; Ibáñez, Cristian

    2015-07-01

    Due to their multipurpose use, leguminous trees are desirable for the restoration of degraded ecosystems. Our aim was to investigate seed germination of the leguminous tree Prosopis chilensis in response to salinity, one of the major abiotic challenges of desertified soils. Germination percentages of seed from 12 wild P. chilensis populations were studied. Treatments included four aqueous NaCl concentrations (150, 300, 450, and 600 mM). In each population, the highest germination percentage was seen using distilled water (control), followed closely by 150 mM NaCl. At 300 mM NaCl or higher salt concentration, germination was progressively inhibited attaining the lowest value at 450 mM NaCl, while at 600 mM NaCl germination remained reduced but with large variation among group of samples. These results allowed us to allocate the 12 groups from where seeds were collected into three classes. First, the seeds from Huanta-Rivadavia showed the lowest percent germination for each salt condition. The second group was composed of moderately salt-tolerant seeds with 75% germination at 300 mM NaCl, followed by 50% germination at 450 mM NaCl and 30% germination at 600 mM NaCl. The third group from Maitencillo and Rapel areas was the most salt tolerant with an impressive seed germination level of 97% at 300 mM NaCl, 82 % at 450 mM NaCl, and 42 % at 600 mM NaCl. Our results demonstrate that P. chilensis seeds from these latter localities have an increased germination capability under saline stress, confirming that P. chilensis is an appropriate species to rehabilitate desertified soils.

  14. [Use of algarrobo (Prosopis chilensis (Mol) Stuntz) flour as protein and dietary fiber source in cookies and fried chips manufacture].

    PubMed

    Escobar, Berta; Estévez, Ana María; Fuentes, Carolina; Venegas, Daniela

    2009-06-01

    Limiting amino acids of the protein from chilean "algarrobo" are isoleucine, theronine and methionine/cyteine. Cereals and legume blends allow to improve the amino acid balance, since legume have more lysine, and cereals are richer in sulphur amino acids. Due to the nutritional interest of "algarrobo" cotyledons, the use of "algarrobo cotyledon" flour (ACF) in sweet and salty snack manufacture was evaluated. Cookies and fried salty chips with 0%, 10% and 20% ACF were prepared. Flours were analyzed for color, particle size, moisture, proximate composition, available lysine, and soluble, insoluble and total dietary fiber. Cookies and chips were analyzed for the same characteristics (except for particle size); besides there were determined water activity, weight and size of the units, and also, the caloric value was computed. Sensory quality and acceptance of both products were evaluated. It is noticeable the high amount of protein, lipids, ash, crude fiber (63.6; 10.2; 4.3 and 4.2 g/100 g dmb, respectively), available lysine (62.4 mg/g protein) and total dietary fiber (24.2 g/100 g dmb) of ACF. Both, cookies and chips with ACF, showed a significant increase in the amount of protein, lipids, ash, crude fiber and, available lysine (from 15.5 to 19,3 and from 20.3 a 29.6 mg lisina/g protein, respectively), and total dietary fiber (from 1.39 to 2.80 and from 1.60 a 5.60 g/100 g dmb, respectively). All of the cookies trials were well accepted ("I like it very much"); chips with 10% of AFC showed the highest acceptance ("I like it"). It can be concluded that the use of ACF in cookies and chips manufacture increases the contribution of available lysine; their protein and dietary fiber content, improving the soluble/insoluble fiber ratio, without affect neither their physical nor their sensory acceptance.

  15. VizieR Online Data Catalog: ExoMol line list for phosphorus nitride (PN) (Yorke+, 2014)

    NASA Astrophysics Data System (ADS)

    Yorke, L.; Yurchenko, S. N.; Lodi, L.; Tennyson, J.

    2014-09-01

    The data are in two parts: .states contain lists of rovibrational states of PN. Each state is labelled with the total angular momentum J and the vibrational quantum number v and represented by a unique number, which is the number of the row in which it appears in the .states file. This number is the means by which the state is related to the second part of the data system, the transitions files. The total degeneracy is also given to facilitate the intensity calculations. The transition files .trans contain transitions given by three columns: the reference number in the energy file of the upper state for the isotopologue in question; that of the lower state; and the Einstein A coefficient of the transition. The transitions ordered by increasing frequency. There is a Fortran 90 programme, spectrum_exomol.f90 which may be used to generate synthetic spectra (see spectrum_exomol.txt for details). Using this, it is possible to generate absorption or emission spectra in either 'stick' form or else cross-sections convoluted with a gaussian with the half-width at half maximum being specified by the user, or with a the temperature-dependent doppler half-width. Sample input files with spectrum_exomol.f90 are supplied. (11 data files).

  16. Critical effect of cubic phase on aging in 3mol% yttria-stabilized zirconia ceramics for hip replacement prosthesis.

    PubMed

    Chevalier, Jérôme; Deville, Sylvain; Münch, Etienne; Jullian, Romain; Lair, Frédéric

    2004-11-01

    The isothermal tetragonal-to-monoclinic transformation of 3Y-TZP ceramics sintered at two different temperatures (1450 degrees C and 1550 degrees C) and duration (2 and 5h) is investigated at 134 degrees C in steam. Particular attention is paid to the presence of a cubic phase and its effect on isothermal aging. Sintering at 1550 degrees C can result in a significant amount of large cubic grains in the specimens, that have a detrimental impact on aging resistance, especially for the first stage of the aging process. Cubic grains appear to be enriched in yttrium, which in turn leads to a depletion of yttrium in the neighboring tetragonal grains. These grains will act as nucleation sites for tetragonal-to-monoclinic transformation. Even for specimens sintered at lower temperature, i.e. 1450 degrees C, the presence of a cubic phase is expected from the phase diagram, leading to a significant effect on aging sensitivity.

  17. A search for temperature induced time-dependent structural transitions in 10mol%Sc2O3–1mol%CeO2–ZrO2 and 8mol%Y2O3–ZrO2 electrolyte ceramics

    SciTech Connect

    Chen, Yan; Orlovskaya, Nina; Payzant, E. Andrew; Graule, Thomas; Kuebler, Jakob

    2014-11-08

    Both Sc2O3–CeO2-stabilized-ZrO2 (SCSZ) and Y2O3-stabilized-ZrO2 (YSZ) show similar Young's modulus damping at 175–400 °C and 200–400 °C, respectively, by impulse excitation acoustic technique. The phase transition in SCSZ is considered responsible for the damping; however for YSZ, such a phase transition has never been reported. To clarify the relation of damping and structural transition in these two materials, the time-dependent high temperature stabilities are studied by in situ X-ray diffraction, neutron diffraction and Raman scattering during long-term annealing of SCSZ at 350 °C and YSZ at 275 °C. The cubic-to-rhombohedral transition in SCSZ is detected. However, the existence of t' phase in YSZ raw powders is confirmed without significant changes of the cubic structure during isothermal annealing. It is concluded that the phase transition contributes to the Young's modulus damping in SCSZ, while the structural transition is excluded from the reason for damping in YSZ.

  18. A search for temperature induced time-dependent structural transitions in 10mol%Sc2O3–1mol%CeO2–ZrO2 and 8mol%Y2O3–ZrO2 electrolyte ceramics

    DOE PAGES

    Chen, Yan; Orlovskaya, Nina; Payzant, E. Andrew; ...

    2014-11-08

    Both Sc2O3–CeO2-stabilized-ZrO2 (SCSZ) and Y2O3-stabilized-ZrO2 (YSZ) show similar Young's modulus damping at 175–400 °C and 200–400 °C, respectively, by impulse excitation acoustic technique. The phase transition in SCSZ is considered responsible for the damping; however for YSZ, such a phase transition has never been reported. To clarify the relation of damping and structural transition in these two materials, the time-dependent high temperature stabilities are studied by in situ X-ray diffraction, neutron diffraction and Raman scattering during long-term annealing of SCSZ at 350 °C and YSZ at 275 °C. The cubic-to-rhombohedral transition in SCSZ is detected. However, the existence of t'more » phase in YSZ raw powders is confirmed without significant changes of the cubic structure during isothermal annealing. It is concluded that the phase transition contributes to the Young's modulus damping in SCSZ, while the structural transition is excluded from the reason for damping in YSZ.« less

  19. Effects of saponin extracts on air emissions from steers.

    PubMed

    Li, W; Powers, W

    2012-11-01

    A series of experiments were conducted to quantify the effects of saponin extracts from Quillaja saponaria Molina (QS), Yucca schidigera Roezl ex Ortgies (YS), and Camellia sinensis (L.) Kuntze (TS) on gaseous emissions from steers (Bos taurus). During Exp. 1, a control diet [C1, corn (Zea mays L.) and corn silage basal diet] was compared with YS1 (C1 + 0.64% dietary DM of YS) and QS1 (C1 + 1.5% dietary DM of QS), with 4 replicates per treatment. During Exp. 2, the control diet (C2, corn and corn silage basal diet) was compared with TS2 (C2 + 0.25% dietary DM of TS). Product inclusion levels were established to provide the same concentration of saponin compounds across studies for Exp. 1 and 2. Experiment 3 compared C3 (corn and corn silage basal diet), QS3 (C3 + 1.5% QS), YS3 (C3 + 1.5% YS), and TS3 (C3 + 0.5% TS). Holstein steers (n = 12) at initial BW of 354 ± 10 kg (Exp. 1), 429 ± 10 kg (Exp. 2), 382 ± 16 kg (Period 1, Exp. 3) and 400 ± 12 kg (Period 2, Exp. 3) were individually housed in environmental rooms for 22 d per study. Gaseous emissions including methane (CH(4)), ammonia (NH(3)), and nitrous oxide (N(2)O) were monitored in room exhaust air. No differences in DMI (7.54 ± 0.09 kg) and ADG (1.16 ± 0.19 kg) were observed in Exp. 1 (P > 0.05). Adding TS2 to the diet improved DMI in Exp. 2 (8.94 kg in TS2 vs. 8.53 in C2; P < 0.01), whereas ADG was not affected by diet. During Exp. 3, steers fed the TS3 diet ate less (6.36 kg/d) and gained less BW (0.31 kg/d) compared with the other 3 treatments. Saponin inclusion did not alter daily CH(4) emission per unit DMI (13.17, 10.90, and 13.21 g/kg DMI, for Exp. 1, 2, and 3, respectively). Emissions of NH(3) per unit N intake were not affected by diets in Exp. 1 (134.89 mg/g N consumed) and Exp. 3 (134.99 mg/g N consumed). Feeding TS2 reduced NH(3) emission per unit of N consumed by 30% compared with C2 (P < 0.01). Feeding up to 0.5% of TS failed to reduce CH(4) emissions without impairing steer growth. Nitrous

  20. H+ClCN→HCl+CN: Product excitations and reaction mechanism at Ec.m. ≂21.6 kcal mol-1

    NASA Astrophysics Data System (ADS)

    de Juan, J.; Callister, S.; Reisler, H.; Segal, G. A.; Wittig, C.

    1988-08-01

    Nascent CN(X 2Σ) rovibrational and kinetic energy distributions have been obtained for the title reaction using laser induced fluorescence, and regions of the HClCN potential energy surface appropriate to the observed HCl+CN channel, as well as the HCN+Cl and HNC+Cl channels, have been calculated ab initio at the MP4/3-21G* level. The CN spectator has low internal excitation; the average fractions of the available energy deposited in CN vibration and rotation are < fV(CN)> ˜0 and < fR(CN)> =0.06, respectively, with the rotational distribution corresponding to a temperature of ˜950 K. Sub-Doppler resolution spectroscopy on several CN B 2Σ←X 2Σ transitions provides an average value for the fraction of the available energy appearing as center-of-mass kinetic energy, < fT> =0.33, as well as approximate kinetic energy distributions for specific CN V,R levels. Since the kinetic energy distributions are for specific CN levels, the corresponding HCl internal energy distributions are obtained by energy conservation, and the experimental results indicate a vibrational population inversion in HCl. Product energy disposal is similar to that of many ``light+heavy-heavy'' systems which exhibit repulsive energy release and which prefer end-on rather than broadside entrance channels. The dominant reaction pathways are probably HCN+Cl and HNC+Cl, with HCl+CN being minor. Because of the competitiveness between the chemically distinct product channels, the entrance channel associated with the observed products is more stereospecifically constrained than for a similar reaction which has a single set of products. The ab initio calculations suggest that end-on encounters can be reactive, thus accounting for the observed channel. A local minimum exists for a three-center structure involving hydrogen, chlorine, and carbon, and the barrier from here to HCN+Cl is small. Broadside approaches give rise to HCN+Cl, and we therefore surmise that the observed products derive predominantly from encounters in which the H atom approaches the chlorine over a modest range of angles and impact parameters. Linear approaches at the nitrogen end of the molecule are unreactive at the energies of the present experiments. However, there is a cis transition state leading to HNC+Cl which is low enough to participate in the overall chemistry. Thus, the ab initio calculations are consistent with the experimental observations, and suggest that the title reaction is a minor channel, and that CN+HCl is produced by direct reaction via attack at the chlorine.

  1. Congruence between morphological and molecular markers inferred from the analysis of the intra-morphotype genetic diversity and the spatial structure of Oxalis tuberosa Mol.

    PubMed

    Pissard, Audrey; Arbizu, Carlos; Ghislain, Marc; Faux, Anne-Michèle; Paulet, Sébastien; Bertin, Pierre

    2008-01-01

    Oxalis tuberosa is an important crop cultivated in the highest Andean zones. A germplasm collection is maintained ex situ by CIP, which has developed a morphological markers system to classify the accessions into morphotypes, i.e. groups of morphologically identical accessions. However, their genetic uniformity is currently unknown. The ISSR technique was used in two experiments to determine the relationships between both morphological and molecular markers systems. The intra-morphotype genetic diversity, the spatial structures of the diversity and the congruence between both markers systems were determined. In the first experience, 44 accessions representing five morphotypes, clearly distinct from each other, were analyzed. At the molecular level, the accessions exactly clustered according to their morphotypes. However, a genetic variability was observed inside each morphotype. In the second experiment, 34 accessions gradually differing from each other on morphological base were analyzed. The morphological clustering showed no geographical structure. On the opposite, the molecular analysis showed that the genetic structure was slightly related to the collection site. The correlation between both markers systems was weak but significant. The lack of perfect congruence between morphological and molecular data suggests that the morphological system may be useful for the morphotypes management but is not appropriate to study the genetic structure of the oca. The spatial structure of the genetic diversity can be related to the evolution of the species and the discordance between the morphological and molecular structures may result from similar selection pressures at different places leading to similar forms with a different genetic background.

  2. [Development of a cookie formulation for celiac people using defatted Chilean hazel nut (Gevuina avellana. Mol) flour and quinoa (Chenopodium quinoa Willd) flour].

    PubMed

    Villarroel, Mario; Huiriqueo, Carolina; Hazbun, Julia; Carrillo, Diego

    2009-06-01

    The present investigation deals with the optimization of a cookie formulation based on deffated chilean hazel nut flour (DCHF) and quinoa flour (QF) characterized for being gluten free resources, aimed to increment the nutritional options of the celiac population using Taguchi methodology. Four independent variables DCHF, QF, ammonium bicarbonated (AB) and baking time (BT) at three levels each one were considered in orden to evaluate their effects on the sensory quality (SQ) and signal to noise ratio (S/N) of the optimized product. To determine the optimun levels and relative magnitude of the effects of each parameter L9 3(4) orthogonal array with nine design points and two replications each totalizing eighteen experimental runs was used. Results were analyzed using differences between the average values of each factor according to the working level and also analysis of variance (ANOVA). The desired characteristics were the maxima SQ and S/R responses, so Taguchi "the larger the better" performance formula was used. Optimun conditions turn out to be DCHF 24.3%; QF 7.1%; AB 0.6%; BT 22 minutes. Among the chemical characteristics highlighted components such as protein (8.9%) and fiber (12.7%). Regarding the prolamine content of 1.5 ppm its result was under the limit considered for CODEX (20 ppm) classifying this product as gluten free. On the other hand, the shelf life study expressed as conjugated dienes (CD) was 3.6% after 45 days at 30 degrees C storage conditions proving this product is stable to rancidness. Hedonic test data shown 100% approval, splitted as follow 75% (like very much) and 25% (like). Finally 100% of celiac peoples inquired in this study were well disposed to buy this product.

  3. Three-dimensional representations of complex carbohydrates and polysaccharides--SweetUnityMol: a video game-based computer graphic software.

    PubMed

    Pérez, Serge; Tubiana, Thibault; Imberty, Anne; Baaden, Marc

    2015-05-01

    A molecular visualization program tailored to deal with the range of 3D structures of complex carbohydrates and polysaccharides, either alone or in their interactions with other biomacromolecules, has been developed using advanced technologies elaborated by the video games industry. All the specific structural features displayed by the simplest to the most complex carbohydrate molecules have been considered and can be depicted. This concerns the monosaccharide identification and classification, conformations, location in single or multiple branched chains, depiction of secondary structural elements and the essential constituting elements in very complex structures. Particular attention was given to cope with the accepted nomenclature and pictorial representation used in glycoscience. This achievement provides a continuum between the most popular ways to depict the primary structures of complex carbohydrates to visualizing their 3D structures while giving the users many options to select the most appropriate modes of representations including new features such as those provided by the use of textures to depict some molecular properties. These developments are incorporated in a stand-alone viewer capable of displaying molecular structures, biomacromolecule surfaces and complex interactions of biomacromolecules, with powerful, artistic and illustrative rendering methods. They result in an open source software compatible with multiple platforms, i.e., Windows, MacOS and Linux operating systems, web pages, and producing publication-quality figures. The algorithms and visualization enhancements are demonstrated using a variety of carbohydrate molecules, from glycan determinants to glycoproteins and complex protein-carbohydrate interactions, as well as very complex mega-oligosaccharides and bacterial polysaccharides and multi-stranded polysaccharide architectures.

  4. Influence of amorphous grain boundary phases on the superplastic behavior of 3-mol%-yttria-stabilized tetragonal zirconia polycrystals (3Y-TZP)

    SciTech Connect

    Gust, M.; Goo, G.; Wolfenstine, J.; Mecartney, M.L. . Dept. of Mechanical and Aerospace Engineering)

    1993-07-01

    Amorphous silicate grain boundary phases of varying chemistry and amounts were added to 3Y-TZP in order to determine their influence on the superplastic behavior between 1,200 and 1,300C and on the room-temperature mechanical properties. Strain rate enhancement at high temperatures was observed in 3Y-TZP containing a glassy grain boundary phase, even with as little as 0.1 wt% glass. Strain rate enhancement was greatest in 3Y-TZP with 5 wt% glass, but the room-temperature hardness, elastic modulus, and fracture toughness were degraded. The addition of glassy grain boundary phases did not significantly affect the stress exponent of 3Y-TZP, but did lower the activation energy for superplastic flow. Strain rate enhancement was highest in samples containing the grain boundary phase with the highest solubility for Y[sub 2]O[sub 3] and ZrO[sub 2], but the strain rate did not scale inversely with the viscosity of the silicae phases. Grain boundary sliding accommodated by diffusional creep controlled by an interface reaction is proposed as the mechanism for superplastic deformation in 3Y-TZP with and without glassy grain boundary phases.

  5. Corrigendum to ;Monoalkylated barbiturate derivatives: X-ray crystal structure, theoretical studies, and biological activities; [J. Mol. Struct. 1141 (2017) 624-633

    NASA Astrophysics Data System (ADS)

    Barakat, Assem; Al-Majid, Abdullah Mohammed; Soliman, Saied M.; Islam, Mohammad Shahidul; Ghawas, Hussain Mansur; Yousuf, Sammer; Choudhary, M. Iqbal; Wadood, Abdul

    2017-09-01

    ;The correct CCDC reference for the compound 3k is 1546475 instead of 1024287 as mentioned in the text on page 625. The authors regret this error and would like to apologize for any inconvenience caused to anyone.;

  6. Étude de la transition entre le gaz atomique et le gaz moléculaire dans deux cirrus de la boucle céleste nord

    NASA Astrophysics Data System (ADS)

    Barriault, Léo

    2010-11-01

    The infrared (IR) cirrus clouds observed at high Galactic latitude are excellent candidates to study the transition between the atomic gas and the molecular gas. In this thesis, two potential sites of H2 formation have been discovered in the North Celestial Loop (l = 135°, b = 40°) through examining the far-IR-Hl ratio and looking for an excess over that expected from an atomic medium. I call these sites the Spider and Ursa Major fields. The comparison between the IR excess map and the 12CO (J - 1 - 0) data from the Five College Radio Astronomical Observatory (resolution = 45 arcsec) shows that the IR excess peaks do not coincide with the 12CO peaks. The absence of coincidence is explained by (i) a density too small to allow CO excitation, (ii) insufficient CO self-shielding or (iii) variations of the dust properties. The comparison between 12CO data and Hi data from the Dominion Radio Astrophysical Observatory (resolution = 1 arcmin) is in agreement with the models! that predict CO formation where large velocity shears and turbulence dissipation are observed. OH observations of 108 locations over the two diffuse clouds from the Green Bank Telescope (resolution = 7 arcmin) are analyzed. OH is a precursor molecule to CO and its formation requires H2. The coincidence between the OH emission peak and the IR excess peak indicates that OH could be a better tracer of H2 than CO in these low-density regions. 12CO (7 = 1-0) and 13CO (J = 1 -0) observations from the Institut de Radioastronomie Millimétrique and 12CO ( J = 2 - 1) observations from the James Clerk Maxwell Telescope (resolution = 20 arcsec) are analyzed on a small number of fields in both regions. Using a large velocity gradient model, we found smaller densities at the location of the IR excess peak while self-shielding should be efficient given the computed column densities.

  7. Corrigendum to "Synthesis, crystal structure and electrochemical and DNA binding studies of oxygen bridged-copper(II) carboxylate" [J. Mol. Struct. 1093 (2015) 135-143

    NASA Astrophysics Data System (ADS)

    Iqbal, Muhammad; Ali, Saqib; Tahir, Muhammad Nawaz; Muhammad, Niaz; Shah, Naseer Ali; Sohail, Manzar; Pandarinathan, Vedapriya

    2017-04-01

    The authors regret to inform that Scheme 1 in the article titled 'Synthesis, crystal structure and electrochemical and DNA binding studies of oxygen bridged-copper(II) carboxylate' in vol. 1093 of the Journal of Molecular Structure is incorrect. The corrected scheme is as shown in this correction. This is purely a copy error. The error does not affect the conclusion in paper. The authors would like to apologize for any inconvenience caused.

  8. Ouverture mécanique de la molécule d'ADN par micro-manipulation et mesure de force

    NASA Astrophysics Data System (ADS)

    Bockelmann, Ulrich; Essevaz-Roulet, B.; Thomen, Philippe; Heslot, François

    In this paper we summarize part of our work on the mechanical unzipping of DNA. We have prepared molecular constructions which allow us to attach the two complementary strands of one end of a single DNA molecule of the bacteriophage λ separately to a glass microscope slide and a microscopic bead. In a first series of experiments, a soft microneedle acting as a force sensor is attached to the bead and its deflection is measured with an optical microscope. In a second series, we use an optical trapping interferometer to capture the bead and to measure its displacement to nm resolution. The sample is slowly displaced with respect to the force measurement device, leading to a progressive opening of the double helix. The force measured during this mechanical opening shows a characteristic variation which is related to the base pair sequence of the DNA molecule. To cite this article: U. Bockelmann et al., C. R. Physique 3 (2002) 585-594.

  9. Modulation of Advanced Glycation End Products, Sorbitol, and Aldose Reductase by Hydroalcohol Extract of Lagenaria siceraria Mol Standl in Diabetic Complications: An In Vitro Approach.

    PubMed

    Kajal, Anu; Singh, Randhir

    2017-09-28

    Herbal medicines have become a core interest, and they are used widely. Lagenaria siceraria is known for its antihyperglycemic, antidyslipidemic, antioxidant potential, and the present study was designed to explore the possible role of L. siceraria in attenuation of diabetic complications via in vitro modulation of advanced glycation end products (AGEs), sorbitol, and aldose reductase (ALR)-three major biomarkers of diabetic complications. To the best of our knowledge, no study has yet been carried out to explore L. siceraria to inhibit these biomarkers. Hydroalcohol extract of L. siceraria (LHA) was evaluated for its ability to scavenge 2,2-diphenyl-1-picrylhydrazyl (DPPH), hydrogen peroxide, nitric oxide, and superoxide radicals, total antioxidant capacity, and reducing-power assay. Antiglycation activity was carried out by bovine serum albumin (BSA) fluorescence method. Sorbitol accumulation was evaluated in red blood cells (RBCs) and ALR1 was obtained from kidney of rat to carry out the study. Quercetin was also quantified by high-performance liquid chromatography (HPLC) analysis with 14.3 mg per 100 g of LHA. LHA exhibited 854 mg/g gallic acid equivalent of phenol content and 104 mg/g quercetin equivalent of flavonoids and was found to be significantly active against the antioxidant assays evaluated. LHA has shown 80.12% inhibition of AGE formation. LHA was found to be effective against sorbitol accumulation and ALR1 inhibition with IC50 198.25 μg/ml and 6.24 μg/ml, respectively. These results reveal that LHA may exert beneficial effects against diabetic complications by its antioxidant and antiglycation potential.

  10. The effect of 2 mMol glutamine supplementation on HSP70 and TNF-α release by LPS stimulated blood from healthy children.

    PubMed

    Marino, L V; Pathan, N; Meyer, R; Wright, V J; Habibi, P

    2015-12-01

    Glutamine has been shown to promote heat shock protein 70 (HSP70) release both within experimental in vitro models of sepsis (2-10 mM) and in adults post trauma (0.5 g/kg), although the efficacy varies and is dependent on the model used. The effect of glutamine supplementation on HSP70 release in children is less clear. Therefore, the aim of this study was to investigate the effect of 2 mM glutamine added to incubation media on HSP70 and inflammatory mediator release in an in vitro model of paediatric sepsis using whole blood from healthy paediatric volunteers. An in vitro whole blood endotoxin stimulation model using 1 μg/ml lipopolysaccharide (LPS) over a 24 h time period was used to investigate the effects of 2 mM glutamine on HSP70 and inflammatory mediator release in healthy children. The addition of 2 mM glutamine to the incubation media significantly increased HSP70 release over time (p < 0.05). This was associated with an early pro-inflammatory effect on TNF-α release at 4 h (p < 0.005) which was not seen at 24 h. There was a non significant trend towards higher levels of IL-6 and IL-10 following the addition of 2 mM glutamine, which appears to differ from the response reported in adult and animal models. Glutamine supplementation of incubation media promotes HSP70 and early TNF- α release in an in vitro model using blood samples from healthy children. Copyright © 2014 Elsevier Ltd and European Society for Clinical Nutrition and Metabolism. All rights reserved.

  11. Structural and Dielectric Investigation on the Nature of the Transition in a Copolymer of Vinylidene Fluoride and Trifluoroethylene (52/48 Mol %).

    DTIC Science & Technology

    1981-11-01

    94305 472:CAU: 716:Lab 78u472-608 TECHNICAL REV."Itr 01S70.T3U-r0-o I S-. 356A Ito. ~@ Dr. C. Cieri. Dr, . . anson XiZ Research lasce..tute UaCerials...Annapolis, .aryland 21401 Building 5, Cameron Station I Alexandria, Virginia 22314 12 Naval Ocean Systems Center Attn: Dr. S. Yamamoto, Yarine Dr. Fred

  12. Crystal and mol­ecular structures of two silver(I) amidinates, including an unexpected co-crystal with a lithium amidinate

    PubMed Central

    Wang, Sida; Harmgarth, Nicole; Liebing, Phil; Edelmann, Frank T.

    2016-01-01

    The silver(I) amidinates bis­[μ-N 1,N 2-bis­(propan-2-yl)benzamidinato-κ2 N 1:N 2]disilver(I), [Ag2(C13H19N2)2] or [Ag{PhC(NiPr)2}]2 (1), and bis­(μ-N 1,N 2-di­cyclohexyl-3-cyclo­propyl­propynamidinato-κ2 N 1:N 2)disilver(I), [Ag2(C18H27N2)2] or [Ag{cyclo-C3H5–C≡C–C(NCy)2}]2 (2a), exist as centrosymmetric dimers with a planar Ag2N4C2 ring and a common linear coordination of the metal atoms in the crystalline state. Moiety 2a forms a co-crystal with the related lithium amidinate, namely bis­(μ-N 1,N 2-di­cyclo­hexyl-3-cyclo­propyl­propynamidinato-κ2 N 1:N 2)disilver(I) bis­(μ-N 1,N 2-di­cyclo­hexyl-3-cyclo­propyl­propynamidinato-κ3 N 1,N 2:N 1)bis­(tetra­hydro­furan-κO)lithium(I) toluene monosolvate, [Ag2(C18H27N2)2][Li2(C18H27N2)2(C4H8O)2]·C7H8 or [Ag{cyclo-C3H5–C≡C–C(NCy)2}]2[Li{cyclo-C3H5–C≡C–C(NCy)2}(THF)]2·C7H8, composed as 2a × 2b × toluene. The lithium moiety 2b features a typical ladder-type dimeric structure with a distorted tetra­hedral coordination of the metal atoms. In the silver(I) derivatives 1 and 2a, the amidinate ligand adopts a μ-κN:κN′ coordination, while it is a μ-κN:κN:κN′-coordination in the case of lithium derivative 2b. PMID:27980831

  13. Corrigendum to "Synthesis, structural features, and methyl methacrylate polymerisation of binuclear zinc(II) complexes with tetradentate pyrazolyl ligands" [J. Mol. Struct. 1063 (2014) 70-76

    NASA Astrophysics Data System (ADS)

    Kim, Sunghoon; Kim, Dongil; Lee, Ha-Jin; Lee, Hyosun

    2015-05-01

    The authors regret to inform that 4,4‧-bis-(N,N-di(1H-pyrazolyl-1-methyl)phenyl)methane (L2) and its binuclear 4,4‧-bis-(N,N-di-(1H-pyrazolyl-1-methyl)phenyl)methane(dichloro)Zn(II) complex, namely, [L2Zn2Cl4] in the paper were published as the thesis for the degree of master in the Department of Chemistry at Kyungpook National University in 2003.

  14. ExoMol molecular line lists XIX: high-accuracy computed hot line lists for H218O and H217O

    NASA Astrophysics Data System (ADS)

    Polyansky, Oleg L.; Kyuberis, Aleksandra A.; Lodi, Lorenzo; Tennyson, Jonathan; Yurchenko, Sergei N.; Ovsyannikov, Roman I.; Zobov, Nikolai F.

    2017-04-01

    Hot line lists for two isotopologues of water, H218O and H217O, are presented. The calculations employ newly constructed potential energy surfaces (PES), which take advantage of a novel method for using the large set of experimental energy levels for H216O to give high-quality predictions for H218O and H217O. This procedure greatly extends the energy range for which a PES can be accurately determined, allowing an accurate prediction of higher lying energy levels than are currently known from direct laboratory measurements. This PES is combined with a high-accuracy, ab initio dipole moment surface of water in the computation of all energy levels, transition frequencies and associated Einstein A coefficients for states with rotational excitation up to J = 50 and energies up to 30 000 cm-1. The resulting HotWat78 line lists complement the well-used BT2 H216O line list. Full line lists are made available online as Supporting Information and at www.exomol.com.

  15. The production of W-0.35HfC (Mol %) wirebar by arc melting and high energy rate extrusion of small diameter ingots

    NASA Astrophysics Data System (ADS)

    Buckman, R. William; Begg, Lester L.

    1991-01-01

    Tungsten alloy fiber reinforced tungsten is a candidate emitter material for space nuclear thermionic multi-kilowatt power systems. Fuel swelling which results in emitter deformation has been a primary concern for being able to achieve long lived (7 years or greater) thermionic fuel elements (TFE) operating at temperatures at or above 1900 K. The tungsten alloy (W-0.35 mo/%HfC) has extremely attractive mechanical properties above 1900 K and is a candidate reinforcement of tungsten for emitters. Because of its high strength, processing of the W-035HfC alloy to small diameter (0.38mm) wire has been difficult and the yield of useable product has been low. The purpose of this work was to demonstrate that by vacuum arc melting 38mm diameter ingots and high energy rate extrusions, small diameter (18mm) rod could be produced which is more compatible with swaging equipment used in tungsten wire production. Six 38 mm diameter ingots of W-0.35 HfC were produced by consumable electrode vacuum arc melting. The ingots were clad in 46 mm diameter molybdenum heated to 2270K and successfully extruded through a zirconia coated die at a reduction ratio of 7:1. The microstructure of the as-extruded bars is highly worked and should be amenable to processing to small diameter wire.

  16. The production of W-0. 35HfC (Mol %) wirebar by arc melting and high energy rate extrusion of small diameter ingots

    SciTech Connect

    Buckman, R.W. Jr. ); Begg, L.L. )

    1991-01-01

    Tungsten alloy fiber reinforced tungsten is a candidate emitter material for space nuclear thermionic multi-kilowatt power systems. Fuel swelling which results in emitter deformation has been a primary concern for being able to achieve long lived (7 years or greater) thermionic fuel elements (TFE) operating at temperatures at or above 1900 K. The tungsten alloy (W-0.35 mo/%HfC) has extremely attractive mechanical properties above 1900 K and is a candidate reinforcement of tungsten for emitters. Because of its high strength, processing of the W-035HfC alloy to small diameter (0.38mm) wire has been difficult and the yield of useable product has been low. The purpose of this work was to demonstrate that by vacuum arc melting 38mm diameter ingots and high energy rate extrusions, small diameter (18mm) rod could be produced which is more compatible with swaging equipment used in tungsten wire production. Six 38 mm diameter ingots of W-0.35 HfC were produced by consumable electrode vacuum arc melting. The ingots were clad in 46 mm diameter molybdenum heated to 2270K and successfully extruded through a zirconia coated die at a reduction ratio of 7:1. The microstructure of the as-extruded bars is highly worked and should be amenable to processing to small diameter wire.

  17. Vibrations et relaxations dans les molécules biologiques. Apports de la diffusion incohérente inélastique de neutrons

    NASA Astrophysics Data System (ADS)

    Zanotti, J.-M.

    2005-11-01

    Le présent document ne se veut pas un article de revue mais plutôt un élément d'initiation à une technique encore marginale en Biologie. Le lecteur est supposé être un non spécialiste de la diffusion de neutrons poursuivant une thématique à connotation biologique ou biophysique mettant en jeu des phénomènes dynamiques. En raison de la forte section de diffusion incohérente de l'atome d'hydrogène et de l'abondance de cet élément dans les protéines, la diffusion incohérente inélastique de neutrons est une technique irremplaçable pour sonder la dynamique interne des macromolécules biologiques. Après un rappel succinct des éléments théoriques de base, nous décrivons le fonctionnement de différents types de spectromètres inélastiques par temps de vol sur source continue ou pulsée et discutons leurs mérites respectifs. Les deux alternatives utilisées pour décrire la dynamique des protéines sont abordées: (i)l'une en termes de physique statistique, issue de la physique des verres, (ii) la seconde est une interprétation mécanistique. Nous montrons dans ce cas, comment mettre à profit les complémentarités de domaines en vecteur de diffusion et de résolution en énergie de différents spectromètres inélastiques de neutrons (temps de vol, backscattering et spin-écho) pour accéder, à l'aide d'un modèle physique simple, à la dynamique des protéines sur une échelle de temps allant d'une fraction de picoseconde à quelques nanosecondes.

  18. The hydrolysis and precipitation of Pd(II) in 0.6 mol kg-1 NaCl: A potentiometric, spectrophotometric, and EXAFS study

    SciTech Connect

    Boily, Jean F.; Seward, Terry M.; Charnock, John M.

    2007-10-15

    The hydrolysis of palladium was investigated in 0.6 mol•kg-1 NaCl at 298.2 K. Potentiometric titrations of solutions at various total concentrations of palladium(II) revealed that dilute (millimolar) conditions can be used to monitor the proton release due to hydrolysis reactions up to 2 protons per palladium(II) as long as the equilibration time is kept small. Spectrophotometric titrations were used to corroborate the homogeneous changes in speciation for the PdCl3OH2- species and to extract its correlative molar absorption coefficients in the 210-320 nm range. The molar absorption coefficients are similar to those of PdCl42- but exhibit a broader distribution of excitation energies resulting from the blue shift of the dominant charge transfer bands due to the presence of OH-. The longer-term potentiometric titrations systematically yielded, on the other hand, precipitates which matured over a period of 6 weeks and resulted in a more extensive release of protons to the solution. Precipitation experiments at six different total palladium(II) concentrations in the 3-11 pH range showed the dominant precipitating phase as Pd(OH)1.72Cl0.28. The coordination environment of Pd in this solid was investigated by extended X-ray absorption fine structure spectroscopy (EXAFS) and yielded an average 1.75 O and 0.25 Cl per Pd atoms with a Pd-O distance of 2.0 Å and Pd-Cl of 2.1 Å. Finally, the precipitation experiments showed the final products to be of larger solubility than a literature Pd(OH)2 solubility study in which the KCl media induced a solid phase transformation to Pd(OH)1.72Cl0.28. Polynuclear complexes Pdq(OH)r2q-r with q=r=[3,9] explain the combined precipitation and hydrolysis data and may represent subsets of [Pd(OH)2]n and/or [Pd(OH)1.72Cl0.28]n chains coiled into nanometer-sized spheroids previously described in the literature.

  19. Corrigendum to "Electronic structure and photoelectron spectra of nickel (II) acetylacetonate and its thio- and amino-substituted analogues" [J. Mol. Struct. 1099 (2015) 579-587

    NASA Astrophysics Data System (ADS)

    Vovna, Vitaliy I.; Korochentsev, Vladimir V.; Komissarov, Alexander A.; L'vov, Igor B.; Myshakina, Nataliya S.

    2016-01-01

    The authors regret to inform that it was given erroneous spelling of Vitaliy I. Vovna author name in the published version of the article. It was written "Vitaliy V. Vovna" instead of "Vitaliy I. Vovna".

  20. pH- and mol-ratio dependent formation of zinc(II) coordination polymers with iminodiacetic acid: Synthesis, spectroscopic, crystal structure and thermal studies

    SciTech Connect

    Ni Lubin; Zhang Ronghua; Liu Qiongxin; Xia Wensheng; Wang Hongxin; Zhou Zhaohui

    2009-10-15

    Three novel zinc coordination polymers (NH{sub 4}){sub n}[Zn(Hida)Cl{sub 2}]{sub n} (1), [Zn(ida)(H{sub 2}O){sub 2}]{sub n} (2), [Zn(Hida){sub 2}]{sub n}.4nH{sub 2}O (3) (H{sub 2}ida=iminodiacetic acid) and a monomeric complex [Zn(ida)(phen)(H{sub 2}O)].2H{sub 2}O (4) (phen=1,10-phenanthroline) have been synthesized and characterized by X-ray diffraction methods. 1 and 2 form one-dimensional (1-D) chain structures, whereas 3 exhibits a three-dimensional (3-D) diamondoid framework with an open channel. The mononuclear complex 4 is extended into a 3-D supramolecular architecture through hydrogen bonds and pi-pi stacking. Interestingly, cyclic nonplanar tetrameric water clusters are observed that encapsulated in the 3-D lattice of 4. Based on {sup 1}H and {sup 13}C NMR observations, there is obvious coordination of complex 2 in solution, while 1 and 3 decompose into free iminodiacetate ligand. Monomer [Zn(ida)(H{sub 2}O){sub 3}] (5) is considered as a possible discrete species from 2. These coordination polymers can serve as good molecular precursors for zinc oxide. - Text3: Reaction of zinc salt with iminodiacetic acid afforded three new coordination polymers 1-3 and a monomer 4, which is dependent on pH value and molar ratio of the reactants.

  1. The Multiple Forms of alpha-Amylase Enzyme of the Araucaria Species of South America: A. araucana (Mol.) Koch and A. angustifolia (Bert.) O. Kutz : A Comparative Study.

    PubMed

    Salas, E; Cardemil, L

    1986-08-01

    alpha-Amylase is one of the major enzymes present in the seeds of both Araucaria species of South America and it initiates starch hydrolysis during germination and early seedling growth. The pattern of the multiple forms of alpha-amylase of the two Araucaria species was investigated by electrophoresis and isoelectrofocusing of the native enzyme in polyacrylamide gels. The enzyme forms were compared in the embryo and megagametophyte of quiescent seeds and of seeds imbibed for 18, 48, and 90 hours. Specific alpha-amylase enzyme forms appear and disappear during these imbibition periods showing both similarities and differences between tissues and species. Before imbibition, there are five alpha-amylase forms identical in both tissues, but different between species. After 18 hours of imbibition, there are two enzyme forms in both tissues of Araucaria araucana seeds, only one form in the embryo of Araucaria angustifolia but two forms in the megagametophyte of this specie. After 48 hours of seed imbibition, most of the enzyme forms present in quiescent seeds reappear. At 90 hours of imbibition different enzyme forms are detected in the embryo with respect to the gametophyte. The changes in form patterns of alpha-amylase are discussed according to a possible regulation of gene expression by endogenous gibberellins.

  2. The Multiple Forms of α-Amylase Enzyme of the Araucaria Species of South America: A. araucana (Mol.) Koch and A. angustifolia (Bert.) O. Kutz 1

    PubMed Central

    Salas, Elizabeth; Cardemil, Liliana

    1986-01-01

    α-Amylase is one of the major enzymes present in the seeds of both Araucaria species of South America and it initiates starch hydrolysis during germination and early seedling growth. The pattern of the multiple forms of α-amylase of the two Araucaria species was investigated by electrophoresis and isoelectrofocusing of the native enzyme in polyacrylamide gels. The enzyme forms were compared in the embryo and megagametophyte of quiescent seeds and of seeds imbibed for 18, 48, and 90 hours. Specific α-amylase enzyme forms appear and disappear during these imbibition periods showing both similarities and differences between tissues and species. Before imbibition, there are five α-amylase forms identical in both tissues, but different between species. After 18 hours of imbibition, there are two enzyme forms in both tissues of Araucaria araucana seeds, only one form in the embryo of Araucaria angustifolia but two forms in the megagametophyte of this specie. After 48 hours of seed imbibition, most of the enzyme forms present in quiescent seeds reappear. At 90 hours of imbibition different enzyme forms are detected in the embryo with respect to the gametophyte. The changes in form patterns of α-amylase are discussed according to a possible regulation of gene expression by endogenous gibberellins. Images Fig. 1 Fig. 2 Fig. 3 PMID:16664944

  3. Crystal structure of zwitterionic 4-(ammonio­methyl)­benzoate: a simple mol­ecule giving rise to a complex supra­molecular structure

    PubMed Central

    Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo

    2014-01-01

    The asymmetric unit of the title compound, C8H9NO2·H2O consists of an isolated 4-(ammonio­meth­yl)benzoate zwitterion derived from 4-amino­methyl­benzoic acid through the migration of the acidic proton, together with a water molecule of crystallization that is disordered over three sites with occupancy ratios (0.50:0.35:0.15). In the crystal structure, N—H⋯O hydrogen bonds together with π–π stacking of the benzene rings [centroid–centroid distance = 3.8602 (18) Å] result in a strongly linked, compact three-dimensional structure. PMID:25484753

  4. Crystal and mol-ecular structures of two silver(I) amidinates, including an unexpected co-crystal with a lithium amidinate.

    PubMed

    Wang, Sida; Harmgarth, Nicole; Liebing, Phil; Edelmann, Frank T

    2016-12-01

    The silver(I) amidinates bis-[μ-N(1),N(2)-bis-(propan-2-yl)benzamidinato-κ(2)N(1):N(2)]disilver(I), [Ag2(C13H19N2)2] or [Ag{PhC(N (i) Pr)2}]2 (1), and bis-(μ-N(1),N(2)-di-cyclohexyl-3-cyclo-propyl-propynamidinato-κ(2)N(1):N(2))disilver(I), [Ag2(C18H27N2)2] or [Ag{cyclo-C3H5-C≡C-C(NCy)2}]2 (2a), exist as centrosymmetric dimers with a planar Ag2N4C2 ring and a common linear coordination of the metal atoms in the crystalline state. Moiety 2a forms a co-crystal with the related lithium amidinate, namely bis-(μ-N(1),N(2)-di-cyclo-hexyl-3-cyclo-propyl-propynamidinato-κ(2)N(1):N(2))disilver(I) bis-(μ-N(1),N(2)-di-cyclo-hexyl-3-cyclo-propyl-propynamidinato-κ(3)N(1),N(2):N(1))bis-(tetra-hydro-furan-κO)lithium(I) toluene monosolvate, [Ag2(C18H27N2)2][Li2(C18H27N2)2(C4H8O)2]·C7H8 or [Ag{cyclo-C3H5-C≡C-C(NCy)2}]2[Li{cyclo-C3H5-C≡C-C(NCy)2}(THF)]2·C7H8, composed as 2a × 2b × toluene. The lithium moiety 2b features a typical ladder-type dimeric structure with a distorted tetra-hedral coordination of the metal atoms. In the silver(I) derivatives 1 and 2a, the amidinate ligand adopts a μ-κN:κN' coordination, while it is a μ-κN:κN:κN'-coordination in the case of lithium derivative 2b.

  5. Corrigendum to "The importance of suppressing spin diffusion effects in the accurate determination of the spatial structure of a flexible molecule by nuclear Overhauser effect spectroscopy" [J. Mol. Struct. 1106 (2016) 373-381

    NASA Astrophysics Data System (ADS)

    Khodov, I. A.; Efimov, S. V.; Kiselev, M. G.; Batista de Carvalho, L. A. E.; Klochkov, V. V.

    2016-06-01

    The original article to which this erratum refers was published in Journal of Molecular Structure, vol. 1106 (2016) [1]. In the original version of this article, Table 1 contained an error in column 10 (interatom distance averaging following the (r6)-algorithm, proton pairs H9-H5 and H7-H9). Analogous mistype was also present in Table 2 in Ref. [2] for distances H7-H9. Values present in Refs. [1,2] were far too small, but they were presented only for the sake of comparison of different averaging methods and did not influence the final conformer distribution. The Table 1 is reproduced below with the error corrected.

  6. Corrigendum to "Synthesis and spectral characterization of new homologous 1,3,5-triaryl-2-pyrazolines: Influence of alkyloxy chain length on fluorescence" [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 133 (2014) 182-189

    NASA Astrophysics Data System (ADS)

    Abbas, Asghar; Hussain, Safdar; Hafeez, Noureen; Naseer, Muhammad Moazzam

    2015-03-01

    The authors regret to inform that the affiliation of one of the authors, namely, Noureen Hafeez has been written as Department of Forensic Medicine & Toxicology, Rawalpindi Institute of Health Sciences (RIHS), Bahria University, Islamabad, Pakistan in the published article. The correct address is shown above.

  7. Corrigendum to ;New model for prediction binary mixture of antihistamine decongestant using artificial neural networks and least squares support vector machine by spectrophotometry method; [Spectrochim. Acta A Mol. Biomol. Spectrosc. 182 (2017) 105-115

    NASA Astrophysics Data System (ADS)

    Mofavvaz, Shirin; Sohrabi, Mahmoud Reza; Nezamzadeh-Ejhieh, Alireza

    2017-10-01

    In the original publication the affiliations of Dr. Shirin Mofavvaz and Dr. Alireza Nezamzadeh-Ejhieh were presented with a mistake. The correct affiliations are: Shirin Mofavvaza, Mahmoud Reza Sohrabib,*, Alireza Nezamzadeh-Ejhieha.

  8. Corrigendum to "Line shape parameters measurement and computations for self-broadened carbon dioxide transitions in the 30012 ← 00001 and 30013 ← 00001 bands, line mixing, and speed dependence" [J. Mol. Spectrosc. 245 (2007) 34-51

    NASA Astrophysics Data System (ADS)

    Predoi-Cross, A.; Unni, A. V.; Liu, W.; Schofield, I.; Holladay, C.; McKellar, A. R. W.; Hurtmans, D.

    2016-04-01

    The authors have been notified that there may be errors in the spectroscopic analysis presented in this published article. While the authors are re-analysing the spectra in a different approach, we would like to ask the readers to ignore the discussion of line parameters other than line positions. We would like to assure the readers that we are preparing follow-up manuscripts where we will compare our new results with those published earlier. These manuscripts will be submitted for publication in the same journal.

  9. Polyarginine and PEG-AEYLR comodified nanostructured lipid carrier: 10mol% uncleavable PEG-AEYLR showed no shielding effect to polyarginine in vitro while maintaining good tumor targeting in vivo.

    PubMed

    Sun, Mingshuang; Zhu, Zhihong; Wang, Huixin; Jin, Shanshan; Yang, Xinggang; Han, Cuiyan; Pan, Weisan

    2017-03-30

    We constructed a dual ligands-modified nanostructured lipid carrier (NLC) called PAR-NLC, in which the epidermal growth factor receptor (EGFR)-targeted small peptide AEYLR was attached to the distal end of PEG2000 anchored on the NLC surface naming PEG-AEYLR, and poly-arginine (R8) as a classic cell-penetrating peptide was attached directly to the NLC surface. PAR-NLC was near-spherical particle with average size ∼50 nm and zeta potential at +14.09 mV; the cellular uptake of PAR-NLC showed synergistic effect of the two peptides, presented as significant superior cellular uptake in EGFR-positive cells NCI-H1299 and S180 over EGFR-negative cell K562. In the animal optical imaging study, 2 h after the administration of the Dir-loaded PAR-NLC, maximum Dir signal appeared in tumor tissue, indicating prompt tumor targeting effect, as time prolonged to 48 h, the Dir signal attenuated in the organs except tumor, suggesting constant clearance from the body. In the in vivo antitumor study, in premise of the same dose, paclitaxel-loaded PAR-NLC exhibited better antitumor and safety effect than Taxol, the body weight of the mice was more stable and tumor size was smaller. In summary, PAR-NLC was a potential drug carrier to deliver anticancer drugs safely and effectively.

  10. Erratum to "A novel strategy for spectrophotometric simultaneous determination of amitriptyline and nortriptyline based on derivation with a quinonoid compound in serum samples" [Spectrochim. Acta A Mol. Biomol. Spectrosc. 168, 2016, 235-243

    NASA Astrophysics Data System (ADS)

    Farnoudiyan-Habibi, Amir; Massoumi, Bakhshali; Jaymand, Mehdi

    2017-04-01

    The authors regret that the surname of author Amir Farnoudiyan-Habibi was misspelt as Amir Farnoudian-Habibi. In addition, the affiliation for the author was incorrect and should have been ;Young Researchers and Elite Club, Tabriz Branch, Islamic Azad University, P.O. Box: 5157944533, Tabriz, Islamic Republic of Iran;.

  11. Corrigendum to "Direct measurement of additional Ar-H2O vibration-rotation-tunneling bands in the millimeter-submillimeter range" [J. Mol. Spectrosc. 324 (2016) 12-19

    NASA Astrophysics Data System (ADS)

    Zou, Luyao; Widicus Weaver, Susanna L.

    2016-10-01

    Some of the centrifugal distortion constants listed in Table 7 are inconsistent with the values listed in Table 6. The values in Table 6 are the correct values. The corrected version of Table 7 is as follows:

  12. Corrigendum: The creation, destruction, and transfer of multipole moments in electron- and proton-impact ionization of atoms and ions (2013 J. Phys. B: At. Mol. Opt. Phys. 46 245202)

    SciTech Connect

    Csanak, George; Inal, Mokhtar K; Fontes, Christopher John; Kilcrease, David Parker

    2015-04-15

    The present corrigendum is dedicated to correcting unfortunate errors made in certain equations of our paper [1]. We should first stress the point that those errors have no serious consequences on the main results of the paper and most derived equations remain valid. This is a follow-up to the first corrigendum which was reported in reference [2] to correct errors of a similar nature in another previously reported work [3]. The source of all those errors resides in the treatment of charged-particle scattering and the subtle manipulations made to obtain some of the equations in both references [1, 3]. All equation numbers cited here correspond to those of [1] unless specified otherwise.

  13. Modélisation théorique des expériences de molécules uniques sur l'ADN et l'ARN : de l'élasticité au dégraffage des bases

    NASA Astrophysics Data System (ADS)

    Cocco, Simona; Marko, John F.; Monasson, Rémi

    We review statistical-mechanical theories of single-molecule micromanipulation experiments on nucleic acids. Firstly, models for describing polymer elasticity are introduced. We then review how these models are used to interpret single-molecule force-extension experiments on single-stranded and double-stranded DNA. Depending on the force and the molecules used, both smooth elastic behavior and abrupt structural transitions are observed. Thirdly, we show how combining the elasticity of two single nucleic acid strands with a description of the base-pairing interactions between them explains much of the phenomenology and kinetics of RNA and DNA 'unzipping' experiments. To cite this article: S. Cocco et al., C. R. Physique 3 (2002) 569-584.

  14. Corrigendum: The creation, destruction, and transfer of multipole moments in electron- and proton-impact ionization of atoms and ions (2013 J. Phys. B: At. Mol. Opt. Phys. 46 245202)

    DOE PAGES

    Csanak, George; Inal, Mokhtar K; Fontes, Christopher John; ...

    2015-04-15

    The present corrigendum is dedicated to correcting unfortunate errors made in certain equations of our paper [1]. We should first stress the point that those errors have no serious consequences on the main results of the paper and most derived equations remain valid. This is a follow-up to the first corrigendum which was reported in reference [2] to correct errors of a similar nature in another previously reported work [3]. The source of all those errors resides in the treatment of charged-particle scattering and the subtle manipulations made to obtain some of the equations in both references [1, 3]. Allmore » equation numbers cited here correspond to those of [1] unless specified otherwise.« less

  15. Corrigendum to ;Dipole moment and solvatochromism of benzoic acid liquid crystals: Tuning the dipole moment and molecular orbital energies by substituted Au under external electric field; [J. Mol. Struct. 1137 (2017) 440-452

    NASA Astrophysics Data System (ADS)

    Sıdır, Yadigar Gülseven; Sıdır, İsa; Demiray, Ferhat

    2017-08-01

    The authors regret to inform that three references in the article titled ;Dipole moment and solvatochromism of benzoic acid liquid crystals: Tuning the dipole moment and molecular orbital energies by substituted Au under external electric field; are not given in the manuscript. This is purely an oversight mistake. The references are as shown in this correction. The authors would like to apologize for any inconvenience caused.

  16. Simulation théorique du spectre d'absorption UV du carbazole et de quelques molécules analogues. Theoretical simulation of UV absorption spectrum of carbazole and some homocyclic analogues

    NASA Astrophysics Data System (ADS)

    Kabouchi, B.; Kenfack Assongo, C.; Cazeau-Dubroca, C.

    2001-04-01

    The UV absorption spectra structures of carbazole, fluorene and dibenzofurane are studied using the atom monopole-dipole interaction (AMDI) model and atomic dipolar polarisabilities and effective charge given by Fraga. The absorption spectra corresponding to these molecules and their self-associations are presented. The original obtained results are discussed and compared to previous works.

  17. Correction: Xie, H.; et al. 3D QSAR studies, pharmacophore modeling and virtual screening on a series of steroidal aromatase inhibitors. Int. J. Mol. Sci. 2014, 15, 20927-20947.

    PubMed

    Xie, Huiding; Qiu, Kaixiong; Xie, Xiaoguang

    2015-03-05

    A number of sentences in the first paragraph of the introduction of [28] were copied verbatim from [21,22,25,29]. Although [21,22,25] were cited in the text, [29] was omitted and it was not made sufficiently clear that direct quotations were used. The authors wish to apologize to the authors of [21,22,25,29] and to the readers of the journal for any inconvenience.

  18. Final report on COOMET.QM-K76 (COOMET project no 484/RU/09): Key comparison of primary standard gas mixtures: SO2 in nitrogen (100 µmol/mol)

    NASA Astrophysics Data System (ADS)

    Konopelko, L. A.; Kustikov, Y. A.; Kolobova, A. V.; Shor, N. B.; Efremova, O. V.; Rozhnov, M. S.; Melnyk, D. M.; Kozia, V. G.; Shpilnyi, S. A.; Petryshyn, P. V.; Iakubov, S. E.; Kluchits, A. S.; Ananyin, V. N.; Mironchik, A. M.; Mokhnach, M. V.; Valkova, M.; Stovcik, V.

    2014-01-01

    Sulfur dioxide is one of the main contaminants present in the atmosphere due to burning of coal, oil and natural gas, smelting of base metals and production of sulfuric acid. Sulfur dioxide has been the subject of three previous CCQM key comparisons: CCQM-K1.d in 1997, CCQM-K26.b in 2005 and CCQM-K76 in 2010. VNIIM proposed a new COOMET project (No 484/RU/09) in this field, which was registered in the KCDB as key comparison COOMET.QM-K76. It was found that all results were consistent with the reference (gravimetric) values, with observed differences not exceeding ±0.60% and not exceeding either the appropriate assigned expanded uncertainties. VNIIM is the linking laboratory to CCQM-K76. SMU has improved the results obtained in CCQM-K76. The mixtures prepared for this exercise were found to be stable during about one year within the uncertainty of the measurements. Main text. To reach the main text of this paper, click on Final Report. Note that this text is that which appears in Appendix B of the BIPM key comparison database kcdb.bipm.org/. The final report has been peer-reviewed and approved for publication by the CCQM, according to the provisions of the CIPM Mutual Recognition Arrangement (CIPM MRA).

  19. A Potentiometric, Spectrophotometric and Pitzer Ion-Interaction Study of Reaction Equilibria in the Aqueous H+-Al3+, H+-Oxalate and H+-Al3+-Oxalate Systems up to 5 mol*dm-3 NaCl

    SciTech Connect

    Boily, Jean F.; Qafoku, Odeta; Felmy, Andrew R.

    2007-12-01

    Aluminium-oxalate complexation was determined in acidic media of aqueous NaCl solutions ranging from 0.1-5.0 mol•dm-3. Complexation in the H+-Al3+ and H+-Oxalate systems was also studied to provide a set of internally consistent thermodynamic data. The ionic strength dependent formation constants describing the stabilities of the Al3+, AlOH2+, Al3(OH)45+, Al13O4(OH)247+, H2L, HL-, L2-, AlL+, AlL2- and AlL33- species (where L is the oxalate ion) was also described using a Pitzer ion interaction model. The derived parameters can be used to predict chemical speciation in the H+-Al3+-Oxalate system in the 0.1-5.0 mol•dm-3 NaCl range.

  20. Étude d'espèces moléculaires par la technique de spectroscopie CRLAS, application à la spectroscopie et à la dynamique de NO2 en jet supersonique

    NASA Astrophysics Data System (ADS)

    Dupré, Patrick

    2001-09-01

    The Cavity Ringdown Laser Absorption Spectroscopy (CRLAS or CRDS) technique has acquired a enviable audience in the spectroscopy community during the past decade. Based on a high- Q optical cavity, it largely bypasses the advantages of multipass absorption cells, offering ppm range sensitivities or better, and emulates rapid developments of the experimental configurations. The basic idea consists of measuring the intracavity electromagnetic field time behavior which reflects the cavity optical properties and medium losses. This article is divided in three main parts. The first one is devoted to the description of the CRLAS technique, including: (i) a brief formalism about the principles of an empty high- Q cavity (Fabry-Perot) coupled to an incoming electromagnetic field and (ii) the absorption model allowing one to deal with absorbing species inserted inside the cavity. The second part succinctly reviews and compares some of the usual highly sensitive spectroscopy techniques and the main applications of the CRLAS technique are presented. The last part of the paper reports the recent results obtained at the laboratory concerning the NO 2 molecular species excited by a CW single mode laser source and under slit jet expansion conditions. Two energy ranges are primarily investigated, firstly the region around 800 nm in which three kinds of behaviors are identified: Doppler-limited linear absorption, Doppler-free two-photon absorption and saturation absorption. Secondly, by using radiation at 397 nm, the lowest photodissociation threshold of NO 2 is interrogated in order to address the unimolecular reaction processes.

  1. Computer experiments on aqueous solutions. VI. Potential energy function for tert-butyl alcohol dimer and molecular dynamics calculation of 3 mol % aqueous solution of tert-butyl alcohol

    NASA Astrophysics Data System (ADS)

    Tanaka, Hideki; Nakanishi, Koichiro; Touhara, Hidekazu

    1984-11-01

    Molecular dynamics (MD) calculation has been carried out for a dilute aqueous solution of tert-butyl alcohol (TBA) at 298.15 K and with experimental density value by the use of constant temperature technique developed previously. The total number of molecule is 216, seven of which are TBA. The mole fraction of TBA is thus 0.032. For water-water and TBA-water interactions, the MCY (Matsuoka-Clementi-Yoshimine) potential and previously reported potential determined by MO calculation are used. A new potential for TBA-TBA is determined by ab initio LCAO SCF calculations for more than 500 different configurations with an STO-3G basis set and subsequent multiparameter fitting of the MO data to a 12-6-3-1 type potential energy function. The MD calculation is extended up to 84 000 time steps (26 ps) and final 60 000 time steps are used to calculate both static and dynamic properties of the system. Both hydrophobic hydration and interaction due to TBA molecules are proved to be stronger than those of methanol studied previously. Structural promotion of water is clearly observed in radial distribution functions and trajectories of each molecule. The configuration and trajectory of all the molecules in solution indicate clearly the association of TBA molecules. It is also found from pair interaction distribution functions that no hydrogen bonding interaction occurs between two TBA molecules. The self-diffusion coefficient of water in the solution is appreciably smaller than that in pure water.

  2. Activité optique non linéaire des molécules chirales : génération de second harmonique en surface et dichroïsme circulaire non linéaire

    NASA Astrophysics Data System (ADS)

    Hache, François; Schanne-Klein, Marie-Claire; Mesnil, Hugues; Alexandre, Magali; Lemercier, Gilles; Andraud, Chantal

    Nonlinear optical activity in chiral molecules is investigated. We first examine the importance of the nonlocality of the light-matter interaction in optical activity and extend this concept to second-order (surface second harmonic generation) and third-order (nonlinear circular dichroism) nonlinear optical phenomena. Microscopic models are also discussed. Various phenomena derived from these considerations are demonstrated experimentally with specially-synthesized chiral molecules. To cite this article: F. Hache et al., C. R. Physique 3 (2002) 429-437.

  3. Corrigendum to "Pharmaceutical analysis in solids using front face fluorescence spectroscopy and multivariate calibration with matrix correction by piecewise direct standardization" [Spectrochim. Acta Part A: Mol. Biomol. Spectrosc. 103 (2013) 311-318

    NASA Astrophysics Data System (ADS)

    Alves, Julio Cesar L.; Poppi, Ronei J.

    2014-03-01

    The authors regret to inform that the tick labels of the ternary diagram axes in Fig. 1 were shown from 0% to 1.0% instead of 0% to 100%. The correct values of 0% to 100% are shown in the corrected Fig. 1 (see below). The right contents of the active ingredients in the sample sets shown in the diagram are now in agreement with the stated throughout the paper.

  4. Floral Morphology and Development in Quillajaceae and Surianaceae (Fabales), the Species-poor Relatives of Leguminosae and Polygalaceae

    PubMed Central

    Bello, M. A.; Hawkins, J. A.; Rudall, P. J.

    2007-01-01

    Background and Aims Molecular phylogenies have suggested a new circumscription for Fabales to include Leguminosae, Quillajaceae, Surianaceae and Polygalaceae. However, recent attempts to reconstruct the interfamilial relationships of the order have resulted in several alternative hypotheses, including a sister relationship between Quillajaceae and Surianaceae, the two species-poor families of Fabales. Here, floral morphology and ontogeny of these two families are investigated to explore evidence of a potential relationship between them. Floral traits are discussed with respect to early radiation in the order. Method Floral buds of representatives of Quillajaceae and Surianaceae were dissected and observed using light microscopy and scanning electron microscopy. Key Results Quillajaceae and Surianaceae possess some common traits, such as inflorescence morphology and perianth initiation, but development and organization of their reproductive whorls differ. In Quillaja, initiation of the diplostemonous androecium is unidirectional, overlapping with the petal primordia. In contrast, Suriana is obdiplostemonous, and floral organ initiation is simultaneous. Independent initiation of five carpels is common to both Quillaja and Suriana, but subsequent development differs; the antesepalous carpels of Quillaja become fused proximally and exhibit two rows of ovules, and in Suriana the gynoecium is apocarpous, gynobasic, with antepetalous biovulate carpels. Conclusions Differences in the reproductive development and organization of Quillajaceae and Surianaceae cast doubt on their potential sister relationship. Instead, Quillaja resembles Leguminosae in some floral traits, a hypothesis not suggested by molecular-based phylogenies. Despite implicit associations of zygomorphy with species-rich clades and actinomorphy with species-poor families in Fabales, this correlation sometimes fails due to high variation in floral symmetry. Studies considering specific derived clades and

  5. Floral morphology and development in Quillajaceae and Surianaceae (Fabales), the species-poor relatives of Leguminosae and Polygalaceae.

    PubMed

    Bello, M A; Hawkins, J A; Rudall, P J

    2007-12-01

    Molecular phylogenies have suggested a new circumscription for Fabales to include Leguminosae, Quillajaceae, Surianaceae and Polygalaceae. However, recent attempts to reconstruct the interfamilial relationships of the order have resulted in several alternative hypotheses, including a sister relationship between Quillajaceae and Surianaceae, the two species-poor families of Fabales. Here, floral morphology and ontogeny of these two families are investigated to explore evidence of a potential relationship between them. Floral traits are discussed with respect to early radiation in the order. Floral buds of representatives of Quillajaceae and Surianaceae were dissected and observed using light microscopy and scanning electron microscopy. Quillajaceae and Surianaceae possess some common traits, such as inflorescence morphology and perianth initiation, but development and organization of their reproductive whorls differ. In Quillaja, initiation of the diplostemonous androecium is unidirectional, overlapping with the petal primordia. In contrast, Suriana is obdiplostemonous, and floral organ initiation is simultaneous. Independent initiation of five carpels is common to both Quillaja and Suriana, but subsequent development differs; the antesepalous carpels of Quillaja become fused proximally and exhibit two rows of ovules, and in Suriana the gynoecium is apocarpous, gynobasic, with antepetalous biovulate carpels. Differences in the reproductive development and organization of Quillajaceae and Surianaceae cast doubt on their potential sister relationship. Instead, Quillaja resembles Leguminosae in some floral traits, a hypothesis not suggested by molecular-based phylogenies. Despite implicit associations of zygomorphy with species-rich clades and actinomorphy with species-poor families in Fabales, this correlation sometimes fails due to high variation in floral symmetry. Studies considering specific derived clades and reproductive biology could address more precise

  6. Floral morphology and development in Quillajaceae and Surianaceae (Fabales), the species-poor relatives of Leguminosae and Polygalaceae.

    PubMed

    Bello, M A; Hawkins, J A; Rudall, P J

    2008-06-01

    Molecular phylogenies have suggested a new circumscription for Fabales to include Leguminosae, Quillajaceae, Surianaceae and Polygalaceae. However, recent attempts to reconstruct the interfamilial relationships of the order have resulted in several alternative hypotheses, including a sister relationship between Quillajaceae and Surianaceae, the two species-poor families of Fabales. Here, floral morphology and ontogeny of these two families are investigated to explore evidence of a potential relationship between them. Floral traits are discussed with respect to early radiation in the order. Floral buds of representatives of Quillajaceae and Surianaceae were dissected and observed using light microscopy and scanning electron microscopy. Quillajaceae and Surianaceae possess some common traits, such as inflorescence morphology and perianth initiation, but development and organization of their reproductive whorls differ. In Quillaja, initiation of the diplostemonous androecium is unidirectional, overlapping with the petal primordia. In contrast, Suriana is obdiplostemonous, and floral organ initiation is simultaneous. Independent initiation of five carpels is common to both Quillaja and Suriana, but subsequent development differs; the antesepalous carpels of Quillaja become fused proximally and exhibit two rows of ovules, and in Suriana the gynoecium is apocarpous, gynobasic, with antepetalous biovulate carpels. Differences in the reproductive development and organization of Quillajaceae and Surianaceae cast doubt on their potential sister relationship. Instead, Quillaja resembles Leguminosae in some floral traits, a hypothesis not suggested by molecular-based phylogenies. Despite implicit associations of zygomorphy with species-rich clades and actinomorphy with species-poor families in Fabales, this correlation sometimes fails due to high variation in floral symmetry. Studies considering specific derived clades and reproductive biology could address more precise

  7. Inactivation of Alicyclobacillus acidoterrestris in orange juice by saponin extracts combined with heat-treatment.

    PubMed

    Alberice, Juliana Vieira; Funes-Huacca, Maribel Elizabeth; Guterres, Sheila Barreto; Carrilho, Emanuel

    2012-10-01

    Alicyclobacillus acidoterrestris is a spoilage-causing bacterium in fruit juices. The inactivation of this bacterium by commercial saponin and saponin purified extract from Sapindus saponaria fruits combined with heat-treatment is described. We investigated heat treatment (87, 90, 95, and 99°C) with incubation time ranging from 0 to 50min, in both concentrated and reconstituted juice. Juices were inoculated with 1.0×10(4)CFU/mL of A. acidoterrestris spores for the evaluation of the best temperature for inactivation. For the temperatures of 87, 90, and 95°C counts of cell viability decreased rapidly within the first 10 to 20min of incubation in both concentrated and reconstituted juices; inactivation at 99°C ensued within 1 and 2min. Combination of commercial saponin (100mg/L) with a very short incubation time (1min) at 99°C showed a reduction of 2.34 log cycle for concentrated juice A. acidoterrestris spores (1.0×10(4)CFU/mL) in the first 24h of incubation after treatments. The most efficient treatment was reached with 300, 400 or 500mg/L of purified extract of saponins from S. saponaria after 5days of incubation in concentrated juice, and after 5days with 300 and 400mg/L or 72h with 500mg/L in reconstituted juice. Commercial saponin and purified extracts from S. saponaria had similar inactivation power on A. acidoterrestris spores, without significant differences (P>0.05). Therefore, purified extract of saponins can be an alternative for the control of A. acidoterrestris in fruit juices.

  8. Cross-linking oppositely charged oil-in-water emulsions to enhance heteroaggregate stability.

    PubMed

    Maier, Christiane; Oechsle, Anja M; Weiss, Jochen

    2015-11-01

    The formation and subsequent enzymatic and chemical cross-linking of heteroaggregates from oppositely charged oil-in-water (O/W) emulsions was investigated. For this purpose, 10% (w/w) oil-in-water emulsions (d43<1 μm) were prepared at pH 4 using a positively charged emulsifier (Nα-lauroyl-L-arginine ethyl ester (LAE), cold water fish gelatin, or whey protein isolate) or a negatively charged one (sugar beet pectin or Quillaja saponins). The oppositely charged emulsions were then combined at a volume ratio of 1:1 and treated with laccase or glutaraldehyde in order to further stabilize the electrostatically attached aggregates by covalently cross-linking the oppositely charged membranes. Emulsions and heteroaggregates were characterized by their rheological properties, their surface charge, particle size distribution, and microstructure using dynamic and static light scattering as well as confocal laser scanning microscopy. Prior to cross-linking, the emulsifiers' stabilization mechanism were found to greatly influence the formation of heteroaggregates. Laccase treatment (1.34 mU/mL) increased aggregate expansion by ca. 30% for the combined emulsions stabilized by Quillaja saponins/whey protein isolate, while combined Quillaja saponins/fish gelatin stabilized emulsions remained unaffected. When combined emulsions were treated with 50mM glutaraldehyde, aggregate size significantly increased 2- and 3-fold, respectively. Thus, our study provides novel insights into the enzymatic and chemical cross-linking of heteroaggregates composed of oppositely charged O/W emulsions. Copyright © 2015 Elsevier B.V. All rights reserved.

  9. Use of meristem tip culture to eliminate carnation latent virus from carnation plants.

    PubMed

    Mangal, Manisha; Bhardwaj, S V; Sharma, D R; Kaur, R; Mangal, A K

    2002-01-01

    A successful protocol for meristem tip culture to eliminate carnation latent virus from carnation cv. scania has been described . The virus was found to be mechanically transmissible to Chenopodium quinoa, C. amaranticolor, Dianthus barbatus and Saponaria vaccaria. Murashige and Skoog'smedium (MS) supplemented with NAA (1.0 microM) and Kn (20.0 microM) proved best for meristem establishment and microshoots were rooted in MS medium supplemented with IBA (5.0 microM). Meristems measuring 0.1 and-0.2 mm yielded virus free plants and larger meristems were not effective.

  10. On the preparation, microscopic investigation and application of ISCOMs.

    PubMed

    Myschik, Julia; Lendemans, Dirk G; McBurney, Warren T; Demana, Patrick H; Hook, Sarah; Rades, Thomas

    2006-01-01

    ISCOM matrices constitute colloidal structures formed from Quillaja saponins, cholesterol and phospholipid. Addition of protein antigens to these matrices leads to the formation of ISCOMs. In this review we report on microscopic investigations of ISCOM matrices and ISCOMs as well as related colloidal structures, such as helices, worm-like micelles, ring-like micelles, and lamellae structures. We briefly outline the immunologic basis for the use of ISCOMs as vaccine delivery systems, and describe the various methods to form ISCOMs. Negative staining transmission electron micrographs of all colloidal structures are presented and described. On the basis of our microscopic investigations, different formation mechanisms of ISCOMS are discussed.

  11. ESR, optical absorption, IR and Raman studies of xTeO{sub 2} + (70 - x)B{sub 2}O{sub 3} + 5TiO{sub 2} + 24R{sub 2}O:1CuO (x = 10, 35 and 60 mol%; R = Li, Na and K) quaternary glass system

    SciTech Connect

    Suresh, S.; Gayathri Pavani, P.; Chandra Mouli, V.

    2012-03-15

    Highlights: Black-Right-Pointing-Pointer Peak of Cu{sup 2+} is found to be maximum at around 794 nm for lithium boro tellurite glasses. Black-Right-Pointing-Pointer Variation in g{sub ||} and A{sub ||} values is due to change in environment of Cu{sup 2+} ion due to the structural change in the glass. Black-Right-Pointing-Pointer BO{sub 3}-BO{sub 4}{sup -} ring structure is interconnected by TeO{sub 3}{sup -} and TeO{sub 4}{sup -} groups, where the BO{sub 4}{sup -} groups are neighbors of TeO{sub 3}{sup -}groups. Black-Right-Pointing-Pointer The structure comprising, isolate a BO{sub 3}{sup -}, B{sub 2}O{sub 5}, BO{sub 4}{sup -}, and metaborates, which enables glass forming for Borate rich glasses. Black-Right-Pointing-Pointer Distorted TeO{sub 4/2} network with BO{sub 3}{sup -}-BO{sub 4}{sup -} ring structure and TeO{sub 3}{sup -} group is enables glass forming for tellurite rich glasses. -- Abstract: xTeO{sub 2} + (70 - x)B{sub 2}O{sub 3} + 5TiO{sub 2} + 24R{sub 2}O:1CuO (x = 10, 35 and 60; R = Li, Na and K) glass system were studied by spectroscopic techniques such as ESR, optical absorption, Raman and IR. From ESR spectra, the spin Hamiltonian parameter values indicate that the ground state of Cu{sup 2+} is d{sub x{sup 2}-y{sup 2}} and the site symmetry around the Cu{sup 2+} ion is tetragonally distorted octahedral coordination. Bonding parameters calculated from optical absorption and ESR data are found to change with alkali oxide and TeO{sub 2} content. Bonding parameters indicate a slight covalency for the in-plane {sigma} bonding as compared to in-plane and out-of-plane {pi} bonds. Both Raman and IR results show that glass network consists of TeO{sub 3}, TeO{sub 4}, BO{sub 3}, BO{sub 4} and RiO{sub 4} group as basic structural groups. BO{sub 3}-BO{sub 4}{sup -} ring structure interconnected by TeO{sub 3}{sup -} and TeO{sub 4}{sup -} groups, where the BO{sub 4}{sup -} groups are neighbors of the TeO{sub 3}{sup -} groups. BO{sub 3} {yields} BO{sub 4} transition is also observed, which correlates with the transition of TeO{sub 4} {yields} TeO{sub 3} via TeO{sub 3+1}.

  12. Letter to the Editor Reply to commentary by G. Sikri and S. Dua on the article "Correlation between single nucleotide polymorphisms in hypoxia-related genes and susceptibility to acute high-altitude pulmonary edema" published in Genetics and Molecular Research 14 (3): 11562-11572 to the letter published in Genet. Mol. Res. 14 (4): 15904-15905.

    PubMed

    Wu, L J

    2016-03-24

    The object in this study was a Han Chinese population in Lhasa, with 3658 m in altitude from Chengdu, which has 505 m in altitude by air. Within 24 to 48 h before the subjects arrived in the plateau, they completed a basic situation questionnaire, under the guidance of medical staff. Within 24 to 48 h after they reached the plateau, the subjects completed an acute plateau disease questionnaire. The diagnostic standard of HAPE and the diagnosis of acute plateau disease were adopted by the Lake Louise diagnostic standards in 1991 and the Chinese Medical Association promulgated the domestic diagnostic criteria on the Third National Plateau Medical Academic Seminar. Other diseases that cause acute symptoms of altitude sickness, such as plateau pulmonary edema, plateau cerebral edema, acute respiratory infections and neurosis, were excluded. According to the Lake Louise standard, questionnaire and symptom score values >3 points were diagnosed as HAPE. According to the national standard, the questionnaire and symptom score values >5 points were diagnosed as HAPE. At the present, morbidity of HAPE remains relatively high in China. The research shows that usually in the case of not taking preventive measures, according to the factors such as altitude, speed, and time of arrival, the incidence of HAPE is 30% to 90%. Epidemiological survey shows that HAPE happens at an altitude of 2500 m above the plateau. And an altitude of 3000 m above the plateau of China is occupied 1/6 of the total land area, the population of permanent residents is more than sixty million. We detected the 200 cases who adapted to plateau and the 106 cases of patients with HAPE susceptibility genes SNP locus, and got the key SNP loci of HAPE susceptibility genes. We maked the corresponding gene chip diagnostic kits.

  13. Diagnostic moléculaire du Cytomégalovirus (CMV), de l’herpès virus humain de type 6 (HHV6) et d’Epstein-Barr virus (EBV) par PCR en temps réel chez les femmes enceintes VIH séropositives et séronégatives à Ouagadougou, Burkina Faso

    PubMed Central

    Ouedraogo, Alice Rogomenoma; Kabre, Madeleine; Bisseye, Cyrille; Zohoncon, Théodora Mahoukèdè; Asshi, Maleki; Soubeiga, Serge Théophile; Diarra, Birama; Traore, Lassina; Djigma, Florencia Wendkuuni; Ouermi, Djénéba; Pietra, Virginio; Barro, Nicolas; Simpore, Jacques

    2016-01-01

    Introduction Les herpès virus EBV, CMV et HHV-6 sont des virus qui évoluent sous le modèle pandémique et sont responsables d’infections congénitales pouvant provoquer des séquelles graves chez les nouveau-nés. L’objectif de cette étude était de déterminer les prévalences de CMV, EBV et HHV-6 chez les femmes enceintes VIH(+) et VIH(-) à Ouagadougou. Méthodes Dans cette étude 200 échantillons de plasma sanguin de femmes enceintes dont 100 femmes VIH(+) et 100 femmes VIH(-) ont été diagnostiqués par PCR multiplex en temps réel pour les trois infections (EBV, CMV et HHV-6). Résultats Sur l’ensemble des 200 échantillons analysés, 18 (9,0%) étaient positifs à au moins un des trois virus, 12 (6,0%) étaient positifs au EBV, 13 (6,5%) au CMV et 12 (6,0%) positifs au HHV-6. Parmi les 18 cas d’infections, nous avons trouvé 10 cas (55,6%) de coïnfections dont 90,0% (9/10) d’infection multiple EBV/CMV/HHV6 et 10,0% de coinfection EBV/HHV6. Le taux d’infection HHVs était plus élevé chez les femmes VIH(-) que celles VIH(+) (12,0% versus 6,0%). Parmi les VIH(+), la PCR a révélé 7,1% (soit 6/85) d’infection HHVs chez celles qui n’étaient pas sous ARV contre 0% chez celles sous ARV. Conclusion Les herpès virus sont fréquents chez les femmes enceintes au Burkina Faso et pourraient constituer une menace chez ces dernières à cause des complications et des risques d’infection pour le nouveau-né. PMID:27800078

  14. Estudio de la fotoabsorción y fotoionización de la molécula de alta relevancia atmosférica no a través de los estados Rydberg con la metodología MQDO

    NASA Astrophysics Data System (ADS)

    Bustos, E.; Velasco, A. M.; Martín, I.; Lavín, C.

    Los procesos de fotoionización son de una importancia fundamental [1] y encuentran aplicación en un gran número de contextos científicos: Astrofísica [2], química de las radiaciones, biología. Los investigadores de dichos campos, necesitan de valores de fiables de secciones eficaces para la fotoionización parcial, la Fotoabsorción, así como para los procesos de fotofragmentación en amplios intervalos espectrales, particularmente en estudios de modelización [3-5]. En este trabajo se ha centrado la atención sobre el oxido nítrico, que se ha considerado apropiado y relevante por varios motivos: por el trascendental papel que representa en la física y química de la alta atmosfera [6], aparte de por estar íntimamente relacionado con los problemas de contaminación. Los procesos de recombinación disociativa [7] del NO, donde los estados Rydberg se encuentran directamente implicados, son relevantes, por ejemplo, en las regiones E y F de la ionosfera [7]. En este trabajo se estudia la fotoionización del NO desde el estado fundamental con la versión molecular del método del orbital de defecto cuántico (MQDO). Para ello se calcula el diferencial de las fuerzas de oscilador parciales que constituyen los canales de fotoionización del NO desde el estado fundamental. La continuidad del diferencial de fuerza de oscilador calculada a través del umbral de fotoionización, esto es, en las regiones del espectro discreta y del continua, se adopta como criterio de calidad la escasez de datos comparativos [8].

  15. The Effects of the Addition of Silica Mol Fraction (x = 1.5; 2; 2.5) as a Solid Electrolyte on Ion Conductivity of NASICON (Na1-xZr2SixP3-xO12) Using Solid-State Method

    NASA Astrophysics Data System (ADS)

    Pratiwi, V. M.; Purwaningsih, H.; Widyastuti; Fajarin, R.; Setyawan, H.

    2017-05-01

    Energy is a very important in modern life and need innovations to develop it. One innovation is the application of energyfor storage devices, such as batteries, capacitors, fuel cells, etc. For 30 years, the application of the NASICON (Na1+xZr2SixP3-xO12) into the NASICON gas sensor material was successfully prepared by using solid-state method. The raw materials such as SiO2, Na2CO3, ZrO2, and NaH2PO4 with a little methanol were mixed in Ballmill equipment. The silica powder was made by the extraction of bagasse ash by using sol-gel method. The x-ray diffraction patternshowedthat the result of silica extraction was amorphous and the NASICON structure wassynthesizedto bemonoclinic. The scanning electron microscopy results indicated that silica had non-uniform surface morphology and the NASICON had good surface morphology only on the form of Na3Zr2Si2PO12. The ionic conductivty of NASICON wasshown on LCR Nyquist plot of the three compositions. The highest NASICON conductivity was found inthe composition of x = 2.0, i.e. 1.142x10-8 S/m.

  16. Corrigendum to "Synthesis, characterization and crystal structure of a 1D thiocyanato bridged [Cu(en)2Zn(NCS)4]ṡH2O. Comparison of the three structures with the same [Cu(en)2Zn(NCS)4] unit - different in structural terms" [J. Mol. Struct. 1083 (2015) 374-380

    NASA Astrophysics Data System (ADS)

    Wrzeszcz, Grzegorz; Muzioł, Tadeusz M.; Tereba, Natalia

    2015-07-01

    The authors regret to inform that in the above article Ref. [7] was cited incorrectly. This reference is crucial in our article and we refer to it as much as 12 times throughout the text, and also in the abstract.

  17. Extracellular enzymatic profiles and taxonomic identification of endophytic fungi isolated from four plant species.

    PubMed

    Alberto, R N; Costa, A T; Polonio, J C; Santos, M S; Rhoden, S A; Azevedo, J L; Pamphile, J A

    2016-11-03

    Plants of medicinal and economic importance have been studied to investigate the presence of enzyme-producing endophytic fungi. The characterization of isolates with distinct enzyme production potential may identify suitable alternatives for specialized industry. At Universidade Estadual de Maringá Laboratory of Microbial Biotechnology, approximately 500 isolates of endophytic fungi have been studied over the last decade from various host plants, including medicinally and economically important species, such as Luehea divaricata (Martius et Zuccarini), Trichilia elegans A. Juss, Sapindus saponaria L., Piper hispidum Swartz, and Saccharum spp. However, only a fraction of these endophytes have been identified and evaluated for their biotechnological application, having been initially grouped by morphological characteristics, with at least one representative of each morphogroup tested. In the current study, several fungal strains from four plants (L. divaricata, T. elegans, S. saponaria, and Saccharum spp) were identified by ribosomal DNA typing and evaluated semi-quantitatively for their enzymatic properties, including amylase, cellulase, pectinase, and protease activity. Phylogenetic analysis revealed the presence of four genera of endophytic fungi (Diaporthe, Saccharicola, Bipolaris, and Phoma) in the plants examined. According to enzymatic tests, 62% of the isolates exhibited amylase, approximately 93% cellulase, 50% pectinase, and 64% protease activity. Our results verified that the composition and abundance of endophytic fungi differed between the plants tested, and that these endophytes are a potential enzyme production resource of commercial and biotechnological value.

  18. Sugar Beet Extract (Beta vulgaris L.) as a New Natural Emulsifier: Emulsion Formation.

    PubMed

    Ralla, Theo; Salminen, Hanna; Edelmann, Matthias; Dawid, Corinna; Hofmann, Thomas; Weiss, Jochen

    2017-05-24

    The interfacial and emulsion-forming properties of sugar beet extract (Beta vulgaris L.) were examined and compared to a Quillaja extract that is widely used within the food industry. We investigated the influence of extract concentration on surface activity at oil-water and air-water interfaces and on the formation of oil-in-water emulsions (10% w/w, pH 7). Sugar beet extract reduced the interfacial tension up to 38% at the oil-water interface, and the surface tension up to 33% at the air-water surface. The generated emulsions were negatively charged (ζ ≈ -46 mV) and had the smallest particle sizes (d43) of ∼1.3 μm at a low emulsifier-to-oil ratio of 0.75:10. Applying lower or higher extract concentrations increased the mean particle sizes. The smallest emulsions were formed at an optimum homogenization pressure of 69 MPa. Higher homogenization pressures led to increased particle sizes. Overall, sugar beet extract showed high surface activity. Furthermore, the formation of small emulsion droplets was successful; however, the droplets were bigger compared to those from the Quillaja extract. These results indicate sugar beet as an effective natural emulsifier that may be utilized for a variety of food and beverage applications.

  19. 21 CFR 176.200 - Defoaming agents used in coatings.

    Code of Federal Regulations, 2014 CFR

    2014-04-01

    ... (min. mol. wt. 3,700) Polyoxyethylated (min. 3 mols) cetyl alcohol Polyoxyethylated (min. 5 mols) oleyl alcohol Polyoxyethylated (min. 1.5 mols) tridecyl alcohol Polyoxyethylene (min. 15 mols) ester of rosin Polyoxyethylene (min. 8 mols) monooleate Polyoxyethylene (40) stearate Polyoxypropylated (min. 20 mols) butyl...

  20. REMOTE SENSING OF CH4 BY COMBINING LIDAR AND OPTICAL CORRELATION SPECTROSCOPY : FIRST EXPERIMENTAL RESULTS B. Thomas1, A. Miffre1, G. David1, J.P. Cariou2, P. Rairoux1 1Laboratoire de Spectrométrie Ionique et Moléculaire, CNRS, UMR 5579 Université Lyon 1, 10 rue Ada Byron, 69622 Villeurbanne, France, patrick.rairoux@univ-lyon1.fr 2Leosphere France, 14-16 rue Jean Rostand, 91400 Orsay, France, jpcariou@leosphere.fr

    NASA Astrophysics Data System (ADS)

    Thomas, B.; Miffre, A.; David, G.; Cariou, J.; Rairoux, P.

    2012-12-01

    In this contribution, we present a new methodology, called OCS-lidar, to remotely evaluate trace gas concentrations in the atmosphere (B. Thomas et al, 2012), as well as the first methane concentration measurements using this methodology. It is based on combining the Optical Correlation Spectroscopy (OCS) method with laser remote sensing technique (lidar). As displayed on figure 1, an Acoustic Optical Programmable Dispersive Filter is coupled with spectrally broadened femtosecond laser pulses to achieve the optical correlation between the emitted laser pulse and the methane absorption cross-section. In a first time, statistical and systematical errors of the OCS-lidar methodology have been evaluated thanks to a numerical model. The detection noise, interfering trace gases, temperature and pressure variations as well as laser pulse-to-pulse fluctuations have been considered. OCS-lidar simulations for methane concentration measurements have been achieved for background concentration (1.5 to 3 ppm), low (tens of ppm) and high sources (hundreds of ppm). Results show that background measurements are possible in the hour range while sources assessment and localization can be achieved in 10 minutes range up to 3 km range. Then, first methane concentration experimental measurements by using the OCS-lidar methodology will be presented. The laser source is an Oscillator Parametric Amplifier with emitting wavelength from 1.1 to 2 μm with 0.2 mJ at 1 kHz repetition rate. An AOPDF is used to generate correlated and non-correlated (or reference) signal. Experimental results on background methane concentration and on remote point source measurements will be presented, showing the achieved sensitivity and accuracy in both geophysical conditions.igure 1. Scheme of the OCS-Lidar principle. A broadened laser source centered on λ0-wavelength, with power spectral density P0, is used to create spectrally shaped power density P0M1 and P0M2, which are respectively correlated and anti-correlated to the target gas absorption cross-section σ(λ), (M1 and M2 are the wavelength dependent AOPDF-transmissions). In the atmosphere, these two emitted laser pulses, which undergo different absorptions due to the target gas presence, methane in our case, give rise to the output OCS-Lidar signals P1 and P2, after collection by a Lidar receiver and detection on an optical detector D.

  1. Composition of epiphytic bacterial communities differs on petals and leaves.

    PubMed

    Junker, R R; Loewel, C; Gross, R; Dötterl, S; Keller, A; Blüthgen, N

    2011-11-01

    The epiphytic bacterial communities colonising roots and leaves have been described for many plant species. In contrast, microbiologists have rarely considered flowers of naturally growing plants. We identified bacteria isolated from the surface of petals and leaves of two plant species, Saponaria officinalis (Caryophyllaceae) and Lotus corniculatus (Fabaceae). The bacterial diversity was much lower on petals than on leaves of the same plants. Moreover, the bacterial communities differed strongly in composition: while Pseudomonadaceae and Microbacteriaceae were the most abundant families on leaves, Enterobacteriaceae dominated the floral communities. We hypothesise that antibacterial floral volatiles trigger the low diversity on petals, which is supported by agar diffusion assays using substances emitted by flowers and leaves of S. officinalis. These results suggest that bacteria should be included in the interpretation of floral traits, and possible effects of bacteria on pollination are proposed and discussed.

  2. Possible Molecular Mechanisms by Which an Essential Oil Blend from Star Anise, Rosemary, Thyme, and Oregano and Saponins Increase the Performance and Ileal Protein Digestibility of Growing Broilers.

    PubMed

    Reyer, Henry; Zentek, Jürgen; Männer, Klaus; Youssef, Ibrahim M I; Aumiller, Tobias; Weghuber, Julian; Wimmers, Klaus; Mueller, Andreas S

    2017-08-16

    Phytogenic feed additives represent a potential alternative to antibiotics with attributed health and growth-promoting effects. Chickens supplemented with an essential oil blend, a Quillaja saponin blend, or a combination of both phytogenic preparations showed a comprehensively and significantly improved apparent ileal digestibility of crude protein and amino acids compared to control birds. Accordingly, holistic transcriptomic analyses of jejunum and liver samples indicated alterations of macromolecule transporters and processing pathways likely culminating in an increased uptake and metabolizing of carbohydrates and fatty acids. Complementary analyses in Caco-2 showed a significant increase in transporter recruitment to the membrane (SGLT1 and PEPT1) after addition of essential oils and saponins. Although the penetrance of effects differed for the used phytogenic feed additives, the results indicate for an overlapping mode of action including local effects at the intestinal border and systemic alterations of macronutrient metabolism resulting in an improved performance of broilers.

  3. Nanoemulsion delivery systems for oil-soluble vitamins: Influence of carrier oil type on lipid digestion and vitamin D3 bioaccessibility.

    PubMed

    Ozturk, Bengu; Argin, Sanem; Ozilgen, Mustafa; McClements, David Julian

    2015-11-15

    The influence of carrier oil type on the bioaccessibility of vitamin D3 encapsulated within oil-in-water nanoemulsions prepared using a natural surfactant (quillaja saponin) was studied using a simulated gastrointestinal tract (GIT) model: mouth; stomach; small intestine. The rate of free fatty acid release during lipid digestion decreased in the following order: medium chain triglycerides (MCT) > corn oil ≈ fish oil > orange oil > mineral oil. Conversely, the measured bioaccessibility of vitamin D3 decreased in the following order: corn oil ≈ fish oil > orange oil > mineral oil > MCT. These results show that carrier oil type has a considerable impact on lipid digestion and vitamin bioaccessibility, which was attributed to differences in the release of bioactives from lipid droplets, and their solubilization in mixed micelles. Nanoemulsions prepared using long chain triglycerides (corn or fish oil) were most effective at increasing vitamin bioaccessibility.

  4. Influence of encapsulated functional lipids on crystal structure and chemical stability in solid lipid nanoparticles: Towards bioactive-based design of delivery systems.

    PubMed

    Salminen, Hanna; Gömmel, Christina; Leuenberger, Bruno H; Weiss, Jochen

    2016-01-01

    We investigated the influence of physicochemical properties of encapsulated functional lipids--vitamin A, β-carotene and ω-3 fish oil--on the structural arrangement of solid lipid nanoparticles (SLN). The relationship between the crystal structure and chemical stability of the incorporated bioactive lipids was evaluated with different emulsifier compositions of a saponin-rich, food-grade Quillaja extract alone or combined with high-melting or low-melting lecithins. The major factors influencing the structural arrangement and chemical stability of functional lipids in solid lipid dispersions were their solubility in the aqueous phase and their crystallization temperature in relation to that of the carrier lipid. The results showed that the stabilization of the α-subcell crystals in the lattice of the carrier lipid is a key parameter for forming stable solid lipid dispersions. This study contributes to a better understanding of SLN as a function of the bioactive lipid. Copyright © 2015 Elsevier Ltd. All rights reserved.

  5. Metal concentrations in the soils and native plants surrounding the old flotation tailings pond of the copper mining and smelting complex Bor (Serbia).

    PubMed

    Antonijević, M M; Dimitrijević, M D; Milić, S M; Nujkić, M M

    2012-03-01

    In this study concentrations of metals in the native plants and soils surrounding the old flotation tailings pond of the copper mine were determined. It has been established that the soil is heavily contaminated with copper, iron and arsenic, the mean concentrations being 1585.6, 29,462.5 and 171.7 mg kg(-1) respectively. All the plants, except manganese, accumulated metallic elements in concentrations which were either in the range of critical and phytotoxic values (Pb and As) or higher (Zn), and even much higher (Cu and Fe) than these values. Otherwise, the accumulation of Mn, Pb and As was considerably lower than that of Cu, Fe and Zn. In most plants the accumulation of target metals was highest in the root. Several plant species showed high bioaccumulation and translocation factor values, which classify them into species for potential use in phytoextraction. The BCF and TF values determined in Prunus persica were 1.20 and 3.95 for Cu, 1.5 and 6.0 for Zn and 1.96 and 5.44 for Pb. In Saponaria officinalis these values were 2.53 and 1.27 for Zn, and in Juglans regia L. they were 8.76 and 17.75 for Zn. The translocation factor in most plants, for most metals, was higher than one, whereas the highest value was determined in Populus nigra for Zn, amounting to 17.8. Among several tolerant species, the most suitable ones for phytostabilization proved to be Robinia pseudoacacia L. for Zn and Verbascum phlomoides L., Saponaria officinalis and Centaurea jacea L. for Mn, Pb and As.

  6. Production of highly concentrated oil-in-water emulsions using dual-channel microfluidization: Use of individual and mixed natural emulsifiers (saponin and lecithin).

    PubMed

    Luo, Xiang; Zhou, Yanyan; Bai, Long; Liu, Fuguo; Zhang, Ruojie; Zhang, Zipei; Zheng, Bingjing; Deng, Yihui; McClements, David Julian

    2017-06-01

    The fabrication of concentrated oil-in-water emulsions is useful for reducing storage and transportation costs, as well as for providing desirable textural, optical, stability, and release characteristics in commercial products. In this study, 50wt% oil-in-water emulsions were produced from natural emulsifiers using high-pressure dual-channel microfluidization (89.6MPa, 1 pass). The particle size and charge characteristics of emulsions stabilized using a hydrophilic biosurfactant (quillaja saponin) or mixtures of hydrophilic and hydrophobic biosurfactants (quillaja saponin+soy lecithin) were measured. The physical stability of the emulsions was determined during storage under quiescent conditions (pH7, 25°C). The mean droplet diameter and polydispersity decreased with increasing hydrophilic and hydrophobic biosurfactant concentration. Surface potential measurements indicated that interfacial composition depended on the amount of hydrophilic and hydrophobic biosurfactant present. The inclusion of hydrophobic emulsifier in the oil phase and hydrophilic emulsifier in the aqueous phase prior to homogenization, led to the formation of smaller oil droplets than using the hydrophilic emulsifier alone. The relatively small size and polydispersity of the droplets in the mixed-emulsifier systems led to a higher emulsion viscosity and a better aggregation stability, i.e., there was a smaller change in particle size during storage. However, some creaming was still observed in the emulsions due to the presence of a fraction of relatively large droplets. In summary, concentrated emulsions stabilized by mixed biosurfactants may be advantageous for commercial application in certain food, beverage, and pharmaceutical products. Copyright © 2017. Published by Elsevier Ltd.

  7. Investigations into aggregate formation with oppositely charged oil-in-water emulsions at different pH values.

    PubMed

    Maier, Christiane; Zeeb, Benjamin; Weiss, Jochen

    2014-05-01

    The pH-dependent formation and stability of food-grade heteroaggregates from oppositely charged oil-in-water (O/W) emulsions was investigated. After screening suitable emulsifiers, 10% (w/w) oil in-water emulsions (d32≈1 μm) were prepared at pH 3-7 using a positively charged emulsifier (Na-lauroyl-l-arginine ethyl ester; LAE) and four negatively charged ones (citric esters of mono- and diglycerides, soy lecithin, sugar beet pectin, and Quillaja saponin). The oppositely charged emulsions were then combined at constant pH values at a volume flow rate ratio of 1:1. Emulsions and heteroaggregates were characterized by their surface charge, particle size distribution and microstructure using dynamic and static light scattering as well as confocal laser scanning microscopy. The emulsifier type was found to greatly influence the type of heteroaggregates formed, as well as the pH value, specifically in combined LAE/Quillaja saponin emulsions. Larger aggregates particularly were formed with increasing pH values (2.71±1.21 to 46.53±4.30 μm from pH 3 to 7, respectively), while LAE/pectin aggregates appeared not to be affected by pH over the full pH range investigated (3.80±2.89 to 3.94±2.78 μm from pH 3 to 7, respectively). Our study thus provides valuable first insights into the mechanism of the formation of food-grade heteroaggregates for later use in food systems. Copyright © 2014 Elsevier B.V. All rights reserved.

  8. 21 CFR 176.200 - Defoaming agents used in coatings.

    Code of Federal Regulations, 2012 CFR

    2012-04-01

    ... Polyoxybutylene-polyoxypropylene-polyoxyethylene glycol (min. mol. wt. 3,700) Polyoxyethylated (min. 3 mols) cetyl alcohol Polyoxyethylated (min. 5 mols) oleyl alcohol Polyoxyethylated (min. 1.5 mols) tridecyl alcohol Polyoxyethylene (min. 15 mols) ester of rosin Polyoxyethylene (min. 8 mols) monooleate Polyoxyethylene (40...

  9. 21 CFR 176.200 - Defoaming agents used in coatings.

    Code of Federal Regulations, 2013 CFR

    2013-04-01

    ... Polyoxybutylene-polyoxypropylene-polyoxyethylene glycol (min. mol. wt. 3,700) Polyoxyethylated (min. 3 mols) cetyl alcohol Polyoxyethylated (min. 5 mols) oleyl alcohol Polyoxyethylated (min. 1.5 mols) tridecyl alcohol Polyoxyethylene (min. 15 mols) ester of rosin Polyoxyethylene (min. 8 mols) monooleate Polyoxyethylene (40...

  10. Parameters affecting solvent production by Clostridium pasteurianum

    SciTech Connect

    Dabrock, B.; Bahl, H.; Gottschalk, G. )

    1992-04-01

    The effect of pH, growth rate, phosphate and iron limitation, carbon monoxide, and carbon source on product formation by Clostridium pasteurianum was determined. Under phosphate limitation, glucose was fermented almost exclusively to acetate and butyrate independently of the pH and growth rate. Iron limitation caused lactate production (38 mol/100 mol) from glucose in batch and continuous culture. At 15% (vol/vol) carbon monoxide in the atmosphere, glucose was fermented to ethanol (24 mol/100 mol), lactate (32 mol/100 mol), and butanol (36 mol/100 mol) in addition to the usual products, acetate (38 mol/100 mol) and butyrate (17 mol/100 mol). During glycerol fermentation, a completely different product pattern was found. In continuous culture under phosphate limitation, acetate and butyrate were produced only in trace amounts, whereas ethanol (30 mol/10 mol), butanol (18 mol/100 mol), and 1,3-propanediol (18 mol/100 mol) were the major products. Under iron limitation, the ratio of these products could be changed in favor of 1,3-propanediol (34 mol/100 mol). In addition, lactate was produced in significant amounts (25 mol/100 mol). The tolerance of C. pasteurianum to glycerol was remarkably high; growth was not inhibited by glycerol concentrations up to 17% (wt/vol). Increasing glycerol concentrations favored the production of 1,3-propanediol.

  11. Electrical and Thermal Transport Property Studies of High-Temperature Thermoelectric Materials.

    DTIC Science & Technology

    1985-06-01

    15, Cr0.83)03 AF-42 (La0.9, Ca0 .1)(A1 0 .15’ Cr0.85)03 FCCP -166 30 mol% PrO2, 70 mol% ZrO 2 FCCP -54 9.0 mol% In2 03 , 39.9 mol% PrO 2, 51.1 molZ ZrO...2 FCCP -144 75 mol% In203, 25 mol% ZrO 2 FCCP -160 18.2 mol% In203, 58.7 mol% PrO , 23.1 mol% ZrO 2 FCCP -93 20.1 mol% In2 0 39.6 mol% PrO2, 40.3 mol...ZrO 2 FCCP -52 23.0 mol% In0, 34.3 mol% PrO 42.7 molZ ZrO 2231 2’ FCCP -51 36.6 mol% In2 0 28.6 mol% PrO 2, 34.8 molZ ZrO2 3.2 TABLE 3.1. Sample

  12. 76 FR 37766 - Specified Commodities Imported Into the United States, Exempt From Import Regulations; Request...

    Federal Register 2010, 2011, 2012, 2013, 2014

    2011-06-28

    ... Marketing Order Online System (MOLS). Launched in August 2008, MOLS is an Internet- based application... MOLS, he will receive and be able to print a certificate that accompanies the shipment. Data...

  13. Meta-analysis on Methane Mitigating Properties of Saponin-rich Sources in the Rumen: Influence of Addition Levels and Plant Sources

    PubMed Central

    Jayanegara, Anuraga; Wina, Elizabeth; Takahashi, Junichi

    2014-01-01

    Saponins have been considered as promising natural substances for mitigating methane emissions from ruminants. However, studies reported that addition of saponin-rich sources often arrived at contrasting results, i.e. either it decreased methane or it did not. The aim of the present study was to assess ruminal methane emissions through a meta-analytical approach of integrating related studies from published papers which described various levels of different saponin-rich sources being added to ruminant feed. A database was constructed from published literature reporting the addition of saponin-rich sources at various levels and then monitoring ruminal methane emissions in vitro. Accordingly, levels of saponin-rich source additions as well as different saponin sources were specified in the database. Apart from methane, other related rumen fermentation parameters were also included in the database, i.e. organic matter digestibility, gas production, pH, ammonia concentration, short-chain fatty acid profiles and protozoal count. A total of 23 studies comprised of 89 data points met the inclusion criteria. The data obtained were subsequently subjected to a statistical meta-analysis based on mixed model methodology. Accordingly, different studies were treated as random effects whereas levels of saponin-rich source additions or different saponin sources were considered as fixed effects. Model statistics used were p-value and root mean square error. Results showed that an addition of increasing levels of a saponin-rich source decreased methane emission per unit of substrate incubated as well as per unit of total gas produced (p<0.05). There was a decrease in acetate proportion (linear pattern; p<0.001) and an increase in propionate proportion (linear pattern; p<0.001) with increasing levels of saponin. Log protozoal count decreased (p<0.05) at higher saponin levels. Comparing between different saponin-rich sources, all saponin sources, i.e. quillaja, tea and yucca saponins

  14. Characterisation and quantification of changes in odorants from litter headspace of meat chickens fed diets varying in protein levels and additives.

    PubMed

    Sharma, Nishchal K; Choct, Mingan; Dunlop, Mark W; Wu, Shu-Biao; Castada, Hardy Z; Swick, Robert A

    2016-09-23

    The effect of dietary crude protein (CP) and additives on odor flux from meat chicken litter was investigated using 180 day-old Ross 308 male chicks randomly allocated to five dietary treatments with three replicates of 12 birds each. A 5 × 3 factorial arrangement of treatments was employed. Factors were: diet (low CP, high CP, high CP+antibiotic, high CP+probiotic, high CP+saponin) and age (15, 29, 35 days). The antibiotic used was Zn bacitracin, the probiotic was a blend of three Bacillus subtilis strains and the saponin came from a blend of Yucca and Quillaja. Odorants were collected from litter headspace with a flux hood and measured using selective ion flow tube mass spectrometry (SIFT-MS). Litter moisture, water activity (Aw), and litter headspace odorant concentrations were correlated. The results showed that low CP group produced lower flux of dimethyl amine, trimethyl amine, H2S, NH3, and phenol in litter compared to high CP group (P < 0.05). Similarly, high CP+probiotic group produced lower flux of H2S (P < 0.05) and high CP+saponin group produced lower flux of trimethylamine and phenol in litter compared to high CP group (P < 0.05). The dietary treatments tended (P = 0.065) to have higher flux of methanethiol in high CP group compared to others. There was a diet × age interaction for litter flux of diacetyl, 3-hydroxy-2-butanone (acetoin), 3-methyl-1-butanol, 3-methylbutanal, ethanethiol, propionic acid, and hexane (P < 0.05). Concentrations of diacetyl, acetoin, propionic acid, and hexane in litter were higher from low CP group compared to all other treatments on d 35 (P < 0.05) but not on d 15 and 29. A high litter moisture increased water activity (P < 0.01) and favored the emissions of methyl mercaptan, hydrogen sulfide, dimethyl sulfide, ammonia, trimethyl amine, phenol, indole, and 3-methylindole over others. Thus, the low CP diet, Bacillus subtilis based probiotic and the blend of Yucca/Quillaja saponin were effective in reducing the emissions

  15. Meta-analysis on Methane Mitigating Properties of Saponin-rich Sources in the Rumen: Influence of Addition Levels and Plant Sources.

    PubMed

    Jayanegara, Anuraga; Wina, Elizabeth; Takahashi, Junichi

    2014-10-01

    Saponins have been considered as promising natural substances for mitigating methane emissions from ruminants. However, studies reported that addition of saponin-rich sources often arrived at contrasting results, i.e. either it decreased methane or it did not. The aim of the present study was to assess ruminal methane emissions through a meta-analytical approach of integrating related studies from published papers which described various levels of different saponin-rich sources being added to ruminant feed. A database was constructed from published literature reporting the addition of saponin-rich sources at various levels and then monitoring ruminal methane emissions in vitro. Accordingly, levels of saponin-rich source additions as well as different saponin sources were specified in the database. Apart from methane, other related rumen fermentation parameters were also included in the database, i.e. organic matter digestibility, gas production, pH, ammonia concentration, short-chain fatty acid profiles and protozoal count. A total of 23 studies comprised of 89 data points met the inclusion criteria. The data obtained were subsequently subjected to a statistical meta-analysis based on mixed model methodology. Accordingly, different studies were treated as random effects whereas levels of saponin-rich source additions or different saponin sources were considered as fixed effects. Model statistics used were p-value and root mean square error. Results showed that an addition of increasing levels of a saponin-rich source decreased methane emission per unit of substrate incubated as well as per unit of total gas produced (p<0.05). There was a decrease in acetate proportion (linear pattern; p<0.001) and an increase in propionate proportion (linear pattern; p<0.001) with increasing levels of saponin. Log protozoal count decreased (p<0.05) at higher saponin levels. Comparing between different saponin-rich sources, all saponin sources, i.e. quillaja, tea and yucca saponins

  16. Arginine catabolism by Thermanaerovibrio acidaminovorans.

    PubMed

    Plugge, C M; Stams, A J

    2001-02-20

    The arginine catabolism of Thermanaerovibrio acidaminovorans was investigated. T. acidaminovorans was able to produce approximately 0.4--0.5 mol citrulline and 0.5--0.6 mol ornithine from 1 mol of arginine. However, in a methanogenic coculture with Methanobacterium thermoautotrophicum Z245 1 mol arginine was converted to approximately 1 mol of propionate, 0.5 mol acetate, 4 mol ammonia and 4 mol hydrogen; citrulline and ornithine were not formed. Enzyme measurements indicated the presence of the arginine deiminase pathway (ADI) in cells of T. acidaminovorans growing on arginine.

  17. Occurrence, types and distribution of calcium oxalate crystals in leaves and stems of some species of poisonous plants.

    PubMed

    Tütüncü Konyar, Sevil; Öztürk, Necla; Dane, Feruzan

    2014-12-01

    Calcium oxalate crystals, which are found in many organs of plants, have different morphological forms: as druses, prism, styloids, raphides and crystal sand. In this study, the distribution, type and specific location of calcium oxalate crystals in the leaves and stems of the eight species of poisonous plants and one species of nonpoisonous plant were investigated with light microscopy. During study special attention was given to the possible correlation between the presence and types of calcium oxalate crystals and toxic plant organs. The plants examined in this study were Hedera helix L. (Araliaceae), Aristolochia clematitis L. (Aristolochiaceae), Humulus lupulus L. (Cannabaceae), Saponaria officinalis L. (Caryophyllaceae), Chelidonium majus L. (Papaveraceae), Hypericum perforatum L. (Hypericaceae), Tribulus terrestris L. (Zygophyllaceae), Cynanchum acutum L. (Asclepiadaceae), and Nerium oleander L. (Apocynaceae). Three types of crystals: druses, prismatic crystals and crystal sands were observed. Druses were identified in the leaves and stems of six species of studied plants. In contrast to druses, crystal sands and prismatic crystals were rare. Prismatic crystals were observed in the leaf mesophlly cells of both Nerium oleander and Cynanchum acutum. However, crystal sands were observed only in the pith tissue of Humulus lupulus. On the other hand, leaves and stems of Chelidonium majus, Aristolochia clematitis and Hypericum perforatum were devoid of crystals. There is no absolute correlation between the presence and type of calcium oxalate crystals and toxic plant organs. However druse crystals may function as main irritant in toxic organs of the plants.

  18. Role of Myzus persicae (Hemiptera: Aphididae) and its secondary hosts in plum pox virus propagation.

    PubMed

    Manachini, B; Casati, P; Cinanni, L; Bianco, P

    2007-08-01

    Plum pox virus (family Potyviridae, genus Potyvirus, PPV) is one of the most important viral pathogens of plants in the genus Prunus, particularly Prunus persica L. The role of the Myzus persicae (Sulzer) (Hemiptera: Aphididae) as a vector of PPV-M, and its role in spreading PPV-M, was investigated. PPV-M-infected peach trees were used as inoculum sources, and transmission to 15 herbaceous species commonly present in and around peach orchards was evaluated. The presence of PPV-M in secondary hosts after aphid transmission was verified by reverse transcription-polymerase chain reaction tests. The results indicate that Saponaria ocymoides L., Pisum sativum L., Trifolium repens L., Trifolium pratense L., Lepidium sativum L., Matricaria chamomilla L., Centaurea cyanus L., Bellis perennis L., Papaver rhoeas L., and Zinnia elegans L. became infected. Although Lupinus polyphyllus Lindley, Taraxacum officinale L., Achillea millefolium L., Amaranthus retroflexus L., and Linum rubrum L. did not become infected, they are hosts of M. persicae. Among the 10 positive species that were infected, the species most common in peach orchards, T. pratense, T. repens, B. perennis, and M. chamomilla, were used as source plants for the transmission studies to the peach tree. Our study reveals the ability of M. persicae to transmit PPV-M from herbaceous hosts to peach trees, describes PPV-M symptoms in herbaceous species, and discusses the role of M. persicae and its hosts as a source of PPV-M in peach orchards.

  19. Balsamin, a novel ribosome-inactivating protein from the seeds of Balsam apple Momordica balsamina.

    PubMed

    Kaur, Inderdeep; Yadav, Santosh K; Hariprasad, Gururao; Gupta, R C; Srinivasan, Alagiri; Batra, Janendra K; Puri, Munish

    2012-08-01

    Plant seeds, a rich source of proteins, are considered important for their application as functional ingredients in a food system. A novel ribosome-inactivating protein (RIP), balsamin was purified from the seeds of Balsam apple, Momordica balsamina. Balsamin was purified by ion exchange chromatography on CM Sepharose and gel filtration on superdex-75. It has a molecular weight of 28 kDa as shown by SDS-PAGE analysis. Balsamin inhibits protein synthesis in a rabbit reticulocyte lysate-based cell free translation assay with an IC(50) of 90.6 ng ml(-1). It has RNA N-glycosidase activity and releases a 400-base long fragment termed the Endo fragment from 28S rRNA in the same manner as does saporin-6 from Saponaria officinalis. The N-terminal sequence analysis of the first 12 amino acids of balsamin revealed that it shares 83% similarity with type I RIP α-MMC from Momordica charantia and 50% similarity with β-MMC (from Momordica charantia), bryodin I (from Bryonia dioica) and luffin a (from Luffa cylindrica). Balsamin was further characterized by mass spectrometry. CD spectroscopic studies indicate that secondary structure of balsamin contains helix (23.5%), β-strand (24.6%), turn (20%) and random coil (31.9%). Thus RIPs activity expressed in vegetables like Momordica sp. advocates its usage in diet.

  20. Use of Random Amplified Polymorphic DNA (RAPD) Technique to Study the Genetic Diversity of Eight Aloe Species.

    PubMed

    Ezzat, Shahira M; El Sayed, Abeer M; Salama, Maha M

    2016-10-01

    The genus Aloe comprises over 400 species of flowering succulent plants. Aloe leaves are used in the treatment of asthma, gastrointestinal ulcers, cardiovascular disease, tumors, burns, and diabetes. They are rich in anthraquinones, such as aloin, aloe-emodin, chrysophanol, aloinoside A, and aloinoside B. The various species of Aloe show chemical and morphological similarity and diversity, which depend on the genotype and environmental conditions. In a continuity to our interest in the genus Aloe, this study targets the authentication of eight different Aloe species, Aloe vera (A1), Aloe arborescens (A2), Aloe eru (A3), Aloe grandidentata (A4), Aloe perfoliata (A5), Aloe brevifolia (A6), Aloe saponaria (A7), and Aloe ferox (A8), grown in Egypt by using the technique of random amplified polymorphic DNA. Twelve decamer primers were screened in amplification with genomic DNA extracted from all species, of which five primers yielded species-specific reproducible bands. Out of 156 loci detected, the polymorphic, monomorphic, and unique loci were 107, 26, and 23, respectively. Based on a dendrogram and similarity matrix, the eight Aloe species were differentiated from each other and showed more divergence. Aloe species prevailed similarity coefficients of 54-70 % by which they could be classified into three major groups. Thus, this technique may contribute to the identification of these Aloe species that have great morphological similarity in the Egyptian local markets.

  1. Ribosome-inactivating proteins from plant cells in culture.

    PubMed Central

    Barbieri, L; Bolognesi, A; Cenini, P; Falasca, A I; Minghetti, A; Garofano, L; Guicciardi, A; Lappi, D; Miller, S P; Stirpe, F

    1989-01-01

    1. Ribosome-inactivating proteins were found in high amounts in one line of cells of Phytolacca americana (pokeweed) cultured in vitro and, in less quantity, in lines of Saponaria officinalis (soapwort) and of Zea mays (corn) cells. 2. The main ribosome-inactivating protein from pokeweed cells was purified to homogeneity. It is a protein with Mr 29,000 and basic pI, similar to the 'pokeweed antiviral protein' (PAP), a ribosome-inactivating protein from pokeweed leaves. We propose to call the pokeweed antiviral protein isolated from pokeweed cells PAP-C. 3. PAP-C inactivates ribosomes in a less-than-equimolar ratio, thus inhibiting protein synthesis by a rabbit reticulocyte lysate with an IC50 (concentration causing 50% inhibition) of 0.067 nM (2 ng/ml), and modifies rRNA in a manner apparently identical to that of ricin and other ribosome-inactivating proteins. It inhibits protein synthesis by intact cells with an IC50 of 0.7-3.4 microM, and is toxic to mice with an LD50 of 0.95 mg/kg. Images Fig. 1. Fig. 3. Fig. 4. PMID:2930487

  2. Transition State Analogues Rescue Ribosomes from Saporin-L1 Ribosome Inactivating Protein†

    PubMed Central

    Sturm, Matthew B.; Tyler, Peter C.; Evans, Gary B.; Schramm, Vern L.

    2009-01-01

    Ribosome-inactivating proteins (RIPs) catalyze the hydrolytic depurination of one or more adenosine residues from eukaryotic ribosomes. Depurination of the ribosomal sarcin-ricin tetraloop (GAGA) causes inhibition of protein synthesis and cellular death. We characterized the catalytic properties of saporin-L1 from Saponaria officinalis (soapwort) leaves and demonstrate robust activity against defined nucleic acid substrates and mammalian ribosomes. Transition state analogue mimics of small oligonucleotide substrates of saporin-L1 are powerful, slow-onset inhibitors when adenosine is replaced with the transition state mimic 9-deazaadenine-9-methylene-N-hydroxypyrrolidine (DADMeA). Linear, cyclic and stem-loop oligonucleotide inhibitors containing DADMeA and based on the GAGA sarcin-ricin tetraloop gave slow-onset tight-binding inhibition constants (Ki*) of 2.3 to 8.7 nM at physiological conditions and bind up to 40,000-fold tighter than RNA substrates. Saporin-L1 inhibition of rabbit reticulocyte translation was protected by these inhibitors. Transition state analogues of saporin-L1 have potential in cancer therapy that employs saporin-L1 linked immunotoxins. PMID:19764816

  3. Saporin-S6: A Useful Tool in Cancer Therapy

    PubMed Central

    Polito, Letizia; Bortolotti, Massimo; Mercatelli, Daniele; Battelli, Maria Giulia; Bolognesi, Andrea

    2013-01-01

    Thirty years ago, the type 1 ribosome-inactivating protein (RIP) saporin-S6 (also known as saporin) was isolated from Saponaria officinalis L. seeds. Since then, the properties and mechanisms of action of saporin-S6 have been well characterized, and it has been widely employed in the construction of conjugates and immunotoxins for different purposes. These immunotoxins have shown many interesting results when used in cancer therapy, particularly in hematological tumors. The high enzymatic activity, stability and resistance to conjugation procedures and blood proteases make saporin-S6 a very useful tool in cancer therapy. High efficacy has been reported in clinical trials with saporin-S6-containing immunotoxins, at dosages that induced only mild and transient side effects, which were mainly fever, myalgias, hepatotoxicity, thrombocytopenia and vascular leak syndrome. Moreover, saporin-S6 triggers multiple cell death pathways, rendering impossible the selection of RIP-resistant mutants. In this review, some aspects of saporin-S6, such as the chemico-physical characteristics, the structural properties, its endocytosis, its intracellular routing and the pathogenetic mechanisms of the cell damage, are reported. In addition, the recent progress and developments of saporin-S6-containing immunotoxins in cancer immunotherapy are summarized, including in vitro and in vivo pre-clinical studies and clinical trials. PMID:24105401

  4. Stabilization of natural colors and nutraceuticals: Inhibition of anthocyanin degradation in model beverages using polyphenols.

    PubMed

    Chung, Cheryl; Rojanasasithara, Thananunt; Mutilangi, William; McClements, David Julian

    2016-12-01

    Anthocyanins are widely used as natural colorants in foods, but they are highly susceptible to chemical degradation during storage leading to color fading. This study examined the potential of natural quillaja saponin and polyphenols (vanillin, epigallocatechin gallate, green tea extract, and protocatechualdehyde) at inhibiting color fading of anthocyanins in model beverages. The purple carrot anthocyanin (0.025%) in model beverages (citric acid, pH 3.0) containing l-ascorbic acid (0.050%) degraded with a first-order reaction rate during storage (40°C/7days in light). The addition of polyphenols (0.2%) delayed color fading, with the most notable improvement observed with green tea extract addition. The half-life for anthocyanin color fading increased from 2.9 to 6.7days with green tea extract. Fluorescence quenching measurements showed that the green tea extract contained components that interacted with anthocyanins probably through hydrophobic interactions. Overall, this study provides valuable information about enhancing the stability of anthocyanins in beverage systems using polyphenols. Copyright © 2016 Elsevier Ltd. All rights reserved.

  5. Dry-powder form of chitosan nanospheres containing influenza virus and adjuvants for nasal immunization.

    PubMed

    Dehghan, S; Tavassoti Kheiri, M; Tabatabaiean, M; Darzi, S; Tafaghodi, M

    2013-08-01

    The objective of this study was to develop and statistically optimize chitosan nanospheres. For this purpose chitosan powder was turned into nanospheres using tripolyphosphate as a crosslinker and through ionic gelation. D-optimal response surface design was applied to optimize the nanospheres. Their size and polydispersity index (PDI) were measured as the dependant variables. Then the inactivated influenza virus and/or CpG ODN or Quillaja saponin (QS) were incorporated into the chitosan nanospheres. The release profiles of the antigen and both adjuvants were obtained. The toxicity of the formulations was tested by XTT using Calu 6 cell lines. The size distribution and PDI of plain chitosan nanospheres was 581.1 ± 32.6 and 0.478 ± 0.04. After 4 h the release of antigen, QS and CpG from the chitosan matrix were 33, 36 and 62%, respectively. The inactivated virus remained intact during preparation, as revealed by the SDS-PAGE method. Differential scanning calorimetry and Fourier Transform Infrared Spectroscopy indicated no serious structural changes in the chitosan carrier in the presence of either the antigen or the immunoadjuvants. Although the antigen loaded into chitosan nanospheres showed slight cytotoxicity on lung-cancer cells, co-encapsulation of the adjuvant (especially CpG) lowered this effect. The results demonstrated that chitosan as a carrier and immunostimulator, along with CpG or QS adjuvants, creates a potential influenza vaccine delivery system which can be administered nasally.

  6. The quality of meat from sheep treated with tannin- and saponin-based remedies as a natural strategy for parasite control.

    PubMed

    Brogna, D M R; Tansawat, R; Cornforth, D; Ward, R; Bella, M; Luciano, G; Priolo, A; Villalba, J

    2014-02-01

    Lambs were assigned to four groups of seven and treated as follows for 12 days: control group (BP) was fed beet pulp; group T (tannin remedy) received the BP diet including 80 g/kg of quebracho extract; group S (saponin remedy) received the BP diet including 15 g/kg of quillaja extract; and group C had a free choice between T and S remedies. Lipid oxidation was lower in meat from S lambs compared to T lambs (P<0.05). Among the volatile compounds, lactate was lower in meat from S lambs compared to T animals (P=0.05). Metabolomic analysis showed that the T treatment increased ribose, fructose, glucose and sorbitol concentration in meat (P<0.05), while cholesterol was decreased by S and C treatments. The T treatment increased the concentration of C14:1 cis-9 (P<0.05). These findings indicate that treatments for parasite control containing tannins and saponins do not detrimentally affect sheep meat quality.

  7. Phytosterol structured algae oil nanoemulsions and powders: improving antioxidant and flavor properties.

    PubMed

    Chen, Xiao-Wei; Chen, Ya-Jun; Wang, Jin-Mei; Guo, Jian; Yin, Shou-Wei; Yang, Xiao-Quan

    2016-09-14

    Algae oil, enriched with omega-3 long-chain polyunsaturated fatty acids (ω-3 LC-PUFA), is known for its health benefits. However, protection against lipid oxidation as well as masking of unpleasant fishy malodors in algae oil enriched foods is a big challenge to achieve. In this study, we firstly achieved a one-pot ultrasound emulsification strategy (alternative heating-homogenization) to prepare phytosterol structured thermosensitive algae oil-in-water nanoemulsion stabilized by quillaja saponin. After spray drying, the resulting algae oil powders from the structured nanoemulsion templates exhibit an excellent reconstructed behavior, even after 30 d of storage. Furthermore, an enhanced oxidative stability was obtained by reducing both the primary and secondary oxidation products through formulation with β-sitosterol and γ-oryzanol, which are natural antioxidants. Following the results of headspace volatiles using dynamic headspace-gas chromatography-mass spectrometry (DHS-GC-MS), it was clear that the structured algae oil-loaded nanoemulsion and powder had lower levels of fishy off-flavour (e.g., (Z)-heptenal, decanal, ethanone, and hexadecenoic acid), whereas the control emulsion and oil powder without structure performed worse. This study demonstrated that the structure from phytosterols is an effective strategy to minimize the fishy off-flavour and maximize oxidative stability of both algae oil nanoemulsions and spray-dried powders, and opens up the possibility of formulation design in polyunsaturated oil encapsulates as novel delivery systems to apply in functional foods and beverages.

  8. Physical properties of botanical surfactants.

    PubMed

    Müller, Lillian Espíndola; Schiedeck, Gustavo

    2017-08-24

    Some vegetal species have saponins in their composition with great potential to be used as natural surfactants in organic crops. This work aims to evaluate some surfactants physical properties of Quillaja brasiliensis and Agave angustifolia, based on different methods of preparation and concentration. The vegetal samples were prepared by drying and grinding, frozen and after chopped or used fresh and chopped. The neutral bar soap was used as a positive control. The drying and grinding of samples were the preparation method that resulted in higher foam column height in both species but Q. brasiliensis was superior to A. angustifolia in all comparisons and foam index was 2756 and 1017 respectively. Critical micelle concentration of Q. brasiliensis was 0.39% with the superficial tension of 54.40mNm(-1) while neutral bar soap was 0.15% with 34.96mNm(-1). Aspects such as genetic characteristics of the species, environmental conditions, and analytical methods make it difficult to compare the results with other studies, but Q. brasiliensis powder has potential to be explored as a natural surfactant in organic farming. Not only the surfactants physical properties of botanical saponins should be taken into account but also its effect on insects and diseases control when decided using them. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Vitamin E-enriched nanoemulsions formed by emulsion phase inversion: factors influencing droplet size and stability.

    PubMed

    Mayer, Sinja; Weiss, Jochen; McClements, David Julian

    2013-07-15

    There is considerable interest in using nanoemulsions as delivery systems for lipophilic bioactive ingredients, such as oil-soluble vitamins. Nanoemulsions can be fabricated using either high-energy or low-energy methods, but the latter offer advantages in terms of low cost, higher energy efficiency, and simplicity of implementation. In this study, the emulsion phase inversion (EPI) method was used to produce food-grade nanoemulsions enriched with vitamin E acetate. The EPI method simply involves titrating water into a mixture containing oil and surfactant, which initially leads to the formation of a water-in-oil emulsion that then inverts into an oil-in-water emulsion. Oil composition, surfactant type, and surfactant-to-oil ratio (SOR) were all found to influence the particle size distribution of the systems produced. Nanoemulsions with a mean particle diameter of 40 nm could be produced at a final system composition of 2 wt% MCT, 8 wt%vitamin E acetate, and 20 wt% Tween 80. The EPI method was shown to be unsuitable for producing nanoemulsions from label-friendly surfactants, such as Quillaja saponin, whey protein, casein, and sucrose monoesters. The EPI method was more effective at producing nanoemulsions at high SOR than microfluidization, but much less effective at low SOR. Copyright © 2013 Elsevier Inc. All rights reserved.

  10. Chromium recovery from tannery sludge with saponin and oxidative remediation.

    PubMed

    Kiliç, Eylem; Font, Joaquim; Puig, Rita; Colak, Selime; Celik, Deniz

    2011-01-15

    Two new methods for treatment of tannery sludge were studied to achieve cost-effective and environmentally acceptable remediation solutions for high chromium containing tannery sludge. Quillaja bark saponin, a plant derived biosurfactant, was applied to dewatered tannery sludge for chromium recovery and a comparative assessment with H(2)O(2) oxidative treatment method is presented. Tannery sludge samples were treated on a laboratory scale with saponin in the pH range 2-3. The effects of various factors like time, concentration of saponin, pH, and temperature on the extraction of chromium were studied. The treatment with saponin extracted 24% of Cr from tannery sludge at a pH around2, performing multiple wash of 6h, at 33 °C. On the other hand, the H(2)O(2) treatment, which include Cr(III) oxidation to Cr(VI) and extraction with sulfuric acid solution at pH 2, enabled to extract 70% of chromium within less than 4h at room temperature (21 °C). The results indicate that the extraction efficiency of saponin was strongly dependent on the organic matter content of the sample, which affects chromium mobility by its high adsorption capacity. On the other hand hydrogen peroxide treatment is effective and the duration of the process is short and requires cheap chemicals and moderate conditions.

  11. Vitamin E bioaccessibility: influence of carrier oil type on digestion and release of emulsified α-tocopherol acetate.

    PubMed

    Yang, Ying; McClements, David Julian

    2013-11-01

    Vitamin E is an essential micronutrient for humans and animals due to its antioxidant and non-antioxidant biological activities. The α-tocopherol acetate form is often used in foods and other products due to its high biological activity and chemical stability. In this study, we examined the influence of carrier oil type on the bioaccessibility and molecular form of emulsified vitamin E using a simulated gastrointestinal model. Oil-in-water emulsions containing α-tocopherol acetate were prepared using quillaja saponin as a natural surfactant, and either long chain triacylglycerols (LCT) or medium chain triacylglycerols (MCT) as carrier oils. The rate and extent of lipid digestion was higher for MCT- than LCT-emulsions, which was attributed to differences in the water dispersibility of the free fatty acids formed during lipolysis. Conversely, the total bioaccessibility of vitamin E after digestion was higher for LCT- than MCT-emulsions, which was attributed to the greater solubilisation capacity of mixed micelles formed from long chain fatty acids. The conversion of α-tocopherol acetate to α-tocopherol after in vitro digestion was also considerably higher for LCT- than MCT-emulsions, which may impact the subsequent absorption of vitamin E. Overall, this research has important implications for the design and fabrication of effective emulsion-based delivery systems for increasing the bioavailability of vitamin E.

  12. Fabrication of Concentrated Fish Oil Emulsions Using Dual-Channel Microfluidization: Impact of Droplet Concentration on Physical Properties and Lipid Oxidation.

    PubMed

    Liu, Fuguo; Zhu, Zhenbao; Ma, Cuicui; Luo, Xiang; Bai, Long; Decker, Eric Andrew; Gao, Yanxiang; McClements, David Julian

    2016-12-21

    Chemically unstable lipophilic bioactives, such as polyunsaturated lipids, often have to be encapsulated in emulsion-based delivery systems before they can be incorporated into foods, supplements, and pharmaceuticals. The objective of this study was to develop highly concentrated emulsion-based fish oil delivery systems using natural emulsifiers. Fish oil-in-water emulsions were fabricated using a highly efficient dual-channel high-pressure microfluidizer. The impact of oil concentration on the formation, physical properties, and oxidative stability of fish oil emulsions prepared using two natural emulsifiers (quillaja saponins and rhamnolipids) and one synthetic emulsifier (Tween-80) was examined. The mean droplet size, polydispersity, and apparent viscosity of the fish oil emulsions increased with increasing oil content. However, physically stable emulsions with high fish oil levels (30 or 40 wt %) could be produced using all three emulsifiers, with rhamnolipids giving the smallest droplet size (d < 160 nm). The stability of the emulsions to lipid oxidation increased as the oil content increased. The oxidative stability of the emulsions also depended on the nature of the emulsifier coating the lipid droplets, with the oxidative stability decreasing in the following order: rhamnolipids > saponins ≈ Tween-80. These results suggest that rhamnolipids may be particularly effective at producing emulsions containing high concentrations of ω-3 polyunsaturated fatty acids-rich fish oil.

  13. Nanostructured self assembled lipid materials for drug delivery and tissue engineering.

    PubMed

    Shanmugam, Thanigaivel; Banerjee, Rinti

    2011-11-01

    Every living organism comprises of lipids as basic building blocks in addition to other components. Utilizing these lipids for pharmaceutical and biomedical applications can overcome biocompatibility and biodegradability issues. A well known example is liposomes (lipids arranged in lamellar structures), but other than that there are additional unique mesophasic structures of lipids formed as a result of lipid polymorphisms, which include cubic-, hexagonal- or sponge-phase structures. These structures provide the advantages of stability and production feasibility compared with liposomes. Cubosomes, which exist in a cubic structure, have improved stability, bioadhesivity and biocompatibility. Hexagonal phases or hexosomes exhibit hexagonal arrangements and can encapsulate different drugs with high stability. Lipids also forms tube-like structures known as tubules and ribbons that are also utilized in different biomedical applications, especially in tissue engineering. Immune stimulating complexes are nanocage-like structures formed as a result of interactions of lipid, antigen and Quillaja saponin. These lipidic mesophasic structures have been utilized for gene, vaccine and drug delivery. This article addresses lipid self-assembled supramolecular nanostructures, including cubosomes, hexosomes, tubules, ribbons, cochleates, lipoplexes and immune stimulating complexes and their biomedical applications.

  14. 40 CFR 1065.750 - Analytical gases.

    Code of Federal Regulations, 2011 CFR

    2011-07-01

    ... Purified N2 1 THC (C1 equivalent) ≤ 0.05 µmol/mol ≤ 0.05 µmol/mol. CO ≤ 1 µmol/mol ≤ 1 µmol/mol. CO2 ≤ 10... testing. (iv) FID propane span gas. Span and calibrate THC FID with span concentrations of propane, C3H8...

  15. CO2 AND N-FERTILIZATION EFFECTS ON FINE ROOT LENGTH, PRODUCTION, AND MORTALITY: A 4-YEAR PONDEROSA PINE STUDY

    EPA Science Inventory

    We conducted a 4-year study of Pinus ponderosa fine root (<2 mm) responses to atmospheric CO2 and N-fertilization. Seedlings were grown in open-top chambers at 3 CO2 levels (ambient, ambient+175 mol/mol, ambient+350 mol/mol) and 3 N-fertilization levels (0, 10, 20 g?m-2?yr-1). ...

  16. CO2 AND N-FERTILIZATION EFFECTS ON FINE ROOT LENGTH, PRODUCTION, AND MORTALITY: A 4-YEAR PONDEROSA PINE STUDY

    EPA Science Inventory

    We conducted a 4-year study of Pinus ponderosa fine root (<2 mm) responses to atmospheric CO2 and N-fertilization. Seedlings were grown in open-top chambers at 3 CO2 levels (ambient, ambient+175 mol/mol, ambient+350 mol/mol) and 3 N-fertilization levels (0, 10, 20 g?m-2?yr-1). ...

  17. EFFECTS OF ELEVATED CO2 AND N-FERTILIZATION ON SURVIVAL OF PONDEROSA PINE FINE ROOTS

    EPA Science Inventory

    We used minihizaotrons to assess the effects of elevated CO2N and season on the life-span of ponderosa pine (Pinus ponderosa Dougl. Ex Laws.) fine roots. CO2 levels were ambient air (A), ambient air + 175 ?mol mol-1 (A+175) and ambient air + 350 ?mol mol-1 (A+350). N treatments ...

  18. Improving rice models for more reliable prediction of responses of rice yield to CO2 and temperature elevaton

    USDA-ARS?s Scientific Manuscript database

    Materials and Methods The simulation exercise and model improvement were implemented in phase-wise. In the first modelling activities, the model sensitivities were evaluated to given CO2 concentrations varying from 360 to 720 'mol mol-1 at an interval of 90 'mol mol-1 and air temperature increments...

  19. EFFECTS OF ELEVATED CO2 AND N-FERTILIZATION ON SURVIVAL OF PONDEROSA PINE FINE ROOTS

    EPA Science Inventory

    We used minihizaotrons to assess the effects of elevated CO2N and season on the life-span of ponderosa pine (Pinus ponderosa Dougl. Ex Laws.) fine roots. CO2 levels were ambient air (A), ambient air + 175 ?mol mol-1 (A+175) and ambient air + 350 ?mol mol-1 (A+350). N treatments ...

  20. Effects of CO2 Concentration on Leaf Photosynthesis and Stomatal Conductance of Potatoes Grown Under Different Irradiance Levels and Photoperiods

    NASA Technical Reports Server (NTRS)

    Wheeler, R. M.; Fitzpatrick, A. H.; Tibbitts, T. W.

    2012-01-01

    Potato (Solanum tuberosum L.) cvs. Russet Burbank, Denali, and Norland, were grown in environmental rooms controlled at approx 350 micro mol/mol (ambient during years 1987/1988) and 1000 micro mol/mol (enriched) CO2 concentrations. Plants and electric lamps were arranged to provide two irradiance zones, 400 and 800 micro mol/mol/square m/S PPF and studies were repeated using two photoperiods (12-h light / 12-h dark and continuous light). Leaf photosynthetic rates and leaf stomatal conductance were measured using fully expanded, upper canopy leaves at weekly intervals throughout growth (21 through 84 days after transplanting). Increasing the CO2 from approx 350 to 1000 micro mol/mol under the 12-h photoperiod increased leaf photosynthetic rates by 39% at 400 micro mol/mol/square m/S PPF and 27% at 800 micro mol/mol/square m/S PPF. Increasing the CO2 from approx 350 to 1000 micro mol/mol under continuous light decreased leaf photosynthetic rates by 7% at 400 micro mol/mol/square m/S PPF and 13% at 800 micro mol/mol/square m/S PPF. Increasing the CO2 from approx 350 to 1000 micro mol/mol under the 12-h photoperiod plants decreased stomatal conductance by an average of 26% at 400 micro mol/mol/square m/S PPF and 42% at 800 micro mol/mol/square m/S PPF. Under continuous light, CO2 enrichment resulted in a small increase (2%) of stomatal conductance at 400 micro mol/mol/square m/S PPF, and a small decrease (3%) at 800 micro mol/mol/square m/S PPF. Results indicate that CO2 enrichment under the 12-h photoperiod showed the expected increase in photosynthesis and decrease in stomatal conductance for a C3 species like potato, but the decreases in leaf photosynthetic rates and minimal effect on conductance from CO2 enrichment under continuous light were not expected. The plant leaves under continuous light showed more chlorosis and some rusty flecking versus plants under the 12-h photoperiod, suggesting the continuous light was more stressful on the plants. The increased