Science.gov

Sample records for proton structure functions

  1. Proton structure functions at small x

    SciTech Connect

    Hentschinski, Martin

    2015-01-01

    Proton structure functions are measured in electron-proton collision through inelastic scattering of virtual photons with virtuality Q on protons; x denotes the momentum fraction carried by the struck parton. Proton structure functions are currently described with excellent accuracy in terms of scale dependent parton distribution functions, defined in terms of collinear factorization and DGLAP evolution in Q. With decreasing x however, parton densities increase and are ultimately expected to saturate. In this regime DGLAP evolution will finally break down and non-linear evolution equations w.r.t x are expected to take over. In the first part of the talk we present recent result on an implementation of physical DGLAP evolution. Unlike the conventional description in terms of parton distribution functions, the former describes directly the Q dependence of the measured structure functions. It is therefore physical insensitive to factorization scheme and scale ambiguities. It therefore provides a more stringent test of DGLAP evolution and eases the manifestation of (non-linear) small x effects. It however requires a precise measurement of both structure functions F2 and FL, which will be only possible at future facilities, such as an Electron Ion Collider. In the second part we present a recent analysis of the small x region of the combined HERA data on the structure function F2. We demonstrate that (linear) next-to-leading order BFKL evolution describes the effective Pomeron intercept, determined from the combined HERA data, once a resummation of collinear enhanced terms is included and the renormalization scale is fixed using the BLM optimal scale setting procedure. We also provide a detailed description of the Q and x dependence of the full structure functions F2 in the small x region, as measured at HERA. As a result, predictions for the structure function FL are found to be in agreement with the existing HERA

  2. Proton structure functions at small x

    DOE PAGESBeta

    Hentschinski, Martin

    2015-01-01

    Proton structure functions are measured in electron-proton collision through inelastic scattering of virtual photons with virtuality Q on protons; x denotes the momentum fraction carried by the struck parton. Proton structure functions are currently described with excellent accuracy in terms of scale dependent parton distribution functions, defined in terms of collinear factorization and DGLAP evolution in Q. With decreasing x however, parton densities increase and are ultimately expected to saturate. In this regime DGLAP evolution will finally break down and non-linear evolution equations w.r.t x are expected to take over. In the first part of the talk we present recentmore » result on an implementation of physical DGLAP evolution. Unlike the conventional description in terms of parton distribution functions, the former describes directly the Q dependence of the measured structure functions. It is therefore physical insensitive to factorization scheme and scale ambiguities. It therefore provides a more stringent test of DGLAP evolution and eases the manifestation of (non-linear) small x effects. It however requires a precise measurement of both structure functions F2 and FL, which will be only possible at future facilities, such as an Electron Ion Collider. In the second part we present a recent analysis of the small x region of the combined HERA data on the structure function F2. We demonstrate that (linear) next-to-leading order BFKL evolution describes the effective Pomeron intercept, determined from the combined HERA data, once a resummation of collinear enhanced terms is included and the renormalization scale is fixed using the BLM optimal scale setting procedure. We also provide a detailed description of the Q and x dependence of the full structure functions F2 in the small x region, as measured at HERA. As a result, predictions for the structure function FL are found to be in agreement with the existing HERA data.« less

  3. Sub-structures in hadrons and proton structure functions

    NASA Astrophysics Data System (ADS)

    Arash, Firooz; Khorramian, Ali N.

    2001-04-01

    We calculate the partonic structure of constituent quark in the Next-to-Leading Order. Using a convolution method, Structure function of proton is presented. While the constituent quark structure is generated purely perturbatively and accounts for the most part of the hadronic structure, there is a few percent contributions coming from the nonperturbative sector in the hadronic structure. This contribution plays the key role in explaining the SU(2) symmetry breaking of the nucleon sea and the observed violation of Gottfried sum rule. Excellent agreement with data in a wide range of x = [10 -6, 1] and Q2 = [0.5, 5000] GeV2 for Fp2 is reached.

  4. Spin structure functions: Proton / deuteron measurements in the resonance region

    SciTech Connect

    Mark Jones; RSS Collaboration

    2006-02-01

    The RSS experiment ran in Hall C at Jefferson Lab and measured the proton and deuteron beam-target asymmetries for parallel and perpendicular target fields over a W range from pion threshold to 1.9 GeV at Q{sup 2} {approx} 1.3 GeV{sup 2}. Preliminary results for the proton spin structure functions g{sub 1} and g{sub 2} are presented.

  5. Polarized Structure Functions: Proton/Deuteron Measurements in Hall C

    SciTech Connect

    Oscar A. Rondon

    2005-02-01

    The study of the nucleon polarized structure functions has matured beyond the inclusive measurements of the past to the investigation of all eight quark distribution functions in the nucleon. Jefferson Lab's Hall C program of polarized structure functions studies started with a measurement of the proton and deuteron spin structure in the resonances at Q2 {approx} 1.3 [GeV/c]2. This work will be extended for the proton to more than 5 [GeV/c]2 for both DIS and the resonances in the upcoming SANE experiment. SANE will use a novel non-magnetic very large solid angle detector, BETA. Semi-inclusive asymmetries will be measured to determine the flavor composition of the nucleon spin in the recently approved Semi-SANE experiment. The 11 GeV energy upgrade will open new opportunities to study other functions, such as the transversity, Collins and Sievers functions, using vertical polarized targets.

  6. Polarized Structure Functions: Proton/Deuteron Measurements in Hall C

    SciTech Connect

    Rondon, Oscar A.

    2005-02-10

    The study of the nucleon polarized structure functions has matured beyond the inclusive measurements of the past to the investigation of all eight quark distribution functions in the nucleon. Jefferson Lab's Hall C program of polarized structure functions studies started with a measurement of the proton and deuteron spin structure in the resonances at Q2 {approx} 1.3 [GeV/c]2. This work will be extended for the proton to more than 5 [GeV/c]2 for both DIS and the resonances in the upcoming SANE experiment. SANE will use a novel non-magnetic very large solid angle detector, BETA. Semi-inclusive asymmetries will be measured to determine the flavor composition of the nucleon spin in the recently approved Semi -- SANE experiment. The 11 GeV energy upgrade will open new opportunities to study other functions, such as the transversity, Collins and Sievers functions, using vertical polarized targets.

  7. The proton and deuteron F2 structure function at low Q2

    SciTech Connect

    Tvaskis, Vladas; Asaturyan, Razmik; Baker, Oliver; Blok, Henk; Bosted, Peter; Boswell, Melissa; Bruell, Antje; Christy, Michael; Cochran, Anthony; Ent, Rolf; Filippone, Bradley; Gasparian, Ashot; Keppel, Cynthia; Kinney, Edward; Lapikas, L; Lorenzon, Wolfgang; Mammei, Juliette; Martin, J W; Mkrtchyan, Hamlet; Niculescu, Maria-Ioana; Piercey, Rodney; Potterveld, David; Smith, Gregory; Spurlock, Kurt; Van der Steenhoven, Gerard; Stepanyan, Stepan; Tadevosyan, Vardan; Wood, Stephen

    2010-06-01

    Measurements of the proton and deuteron F2 structure functions are presented. The data, taken at Je erson Lab Hall C, span the four-momentum transfer range 0:06 < Q2 < 2:8 GeV2, and Bjorken x values from 0.009 to 0.45, thus extending the knowledge of F2 to low values of Q2 at low x. Next-to-next-to-leading order calculations using recent parton distribution functions start to deviate from the data for Q2 < 2 GeV2 at the low and high x-values. Down to the lowest value of Q2, the structure function is in good agreement with a parameterization of F2 based on data that have been taken at much higher values of Q2 or much lower values of x, and which is constrained by data at the photon point. The ratio of the deuteron and proton structure functions at low x remains well described by a logarithmic dependence on Q2 at low Q2.

  8. Proton and deuteron spin structure function measurements in the resonance region

    SciTech Connect

    F.R. Wesselmann

    2003-07-01

    The RSS collaboration has measured the spin structure functions of the proton and the deuteron at Jefferson Lab using the Hall C HMS spectrometer, a polarized electron beam and a polarized solid target. The asymmetries A and A were measured in the region of the nucleon resonances (0.82 GeV < W < 1.98 GeV) at an average four momentum transfer of Q2 = 1.3 GeV2. The extracted spin structure functions and their kinematic dependence will make a significant contribution in the study of higher-twist effects and polarized duality tests. A description of the experiment and the latest findings of the analysis will be presented.

  9. Advances in functional and structural imaging of the human lung using proton MRI.

    PubMed

    Miller, G Wilson; Mugler, John P; Sá, Rui C; Altes, Talissa A; Prisk, G Kim; Hopkins, Susan R

    2014-12-01

    The field of proton lung MRI is advancing on a variety of fronts. In the realm of functional imaging, it is now possible to use arterial spin labeling (ASL) and oxygen-enhanced imaging techniques to quantify regional perfusion and ventilation, respectively, in standard units of measurement. By combining these techniques into a single scan, it is also possible to quantify the local ventilation-perfusion ratio, which is the most important determinant of gas-exchange efficiency in the lung. To demonstrate potential for accurate and meaningful measurements of lung function, this technique was used to study gravitational gradients of ventilation, perfusion, and ventilation-perfusion ratio in healthy subjects, yielding quantitative results consistent with expected regional variations. Such techniques can also be applied in the time domain, providing new tools for studying temporal dynamics of lung function. Temporal ASL measurements showed increased spatial-temporal heterogeneity of pulmonary blood flow in healthy subjects exposed to hypoxia, suggesting sensitivity to active control mechanisms such as hypoxic pulmonary vasoconstriction, and illustrating that to fully examine the factors that govern lung function it is necessary to consider temporal as well as spatial variability. Further development to increase spatial coverage and improve robustness would enhance the clinical applicability of these new functional imaging tools. In the realm of structural imaging, pulse sequence techniques such as ultrashort echo-time radial k-space acquisition, ultrafast steady-state free precession, and imaging-based diaphragm triggering can be combined to overcome the significant challenges associated with proton MRI in the lung, enabling high-quality three-dimensional imaging of the whole lung in a clinically reasonable scan time. Images of healthy and cystic fibrosis subjects using these techniques demonstrate substantial promise for non-contrast pulmonary angiography and detailed

  10. The role of N7 protonation of guanine in determining the structure, stability and function of RNA base pairs.

    PubMed

    Halder, Antarip; Bhattacharya, Sohini; Datta, Ayan; Bhattacharyya, Dhananjay; Mitra, Abhijit

    2015-10-21

    The roles of protonated nucleobases in stabilizing different structural motifs and in facilitating catalytic functions of RNA are well known. Among different polar sites of all the nucleobases, N7 of guanine has the highest protonation propensity at physiological pH. However, unlike other easily protonable sites such as N1 and N3 of adenine or N3 of cytosine, N7 protonation of guanine does not lead to the stabilization of base pairs involving its protonated Hoogsteen edge. It also does not facilitate its participation in any acid-base catalysis process. To explore the possible roles of N7 protonated guanine, we have studied its base pairing potentials involving WatsonCrick and sugar edges, which undergo major charge redistribution upon N7 protonation. We have carried out quantum chemical geometry optimization at the M05-2X/6-311G+(2d,2p) level, followed by interaction energy calculation at the MP2/aug-cc-pVDZ level, along with the analysis of the context of occurrence for selected base pairs involving the sugar edge or the WatsonCrick edge of guanine within a non-redundant set of 167 RNA crystal structures. Our results suggest that, four base pairs - G:C W:W trans, G:rC W:S cis, G:G W:H cis and G:G S:H trans may involve N7 protonated guanine. These base pairs deviate significantly from their respective experimental geometries upon QM optimization, but they retain their experimental geometries if guanine N7 protonation is considered during optimization. Our study also reveals the role of guanine N7 protonation (i) in stabilizing important RNA structural motifs, (ii) in providing a framework for designing pH driven molecular motors and (iii) in providing an alternative strategy to mimic the effect of post-transcriptional changes. PMID:26382322

  11. Measurement of the proton structure function F2 at very low Q2 at HERA

    NASA Astrophysics Data System (ADS)

    Breitweg, J.; Chekanov, S.; Derrick, M.; Krakauer, D.; Magill, S.; Musgrave, B.; Pellegrino, A.; Repond, J.; Stanek, R.; Yoshida, R.; Mattingly, M. C. K.; Abbiendi, G.; Anselmo, F.; Antonioli, P.; Bari, G.; Basile, M.; Bellagamba, L.; Boscherini, D.; Bruni, A.; Bruni, G.; Cara Romeo, G.; Castellini, G.; Cifarelli, L.; Cindolo, F.; Contin, A.; Coppola, N.; Corradi, M.; De Pasquale, S.; Giusti, P.; Iacobucci, G.; Laurenti, G.; Levi, G.; Margotti, A.; Massam, T.; Nania, R.; Palmonari, F.; Pesci, A.; Polini, A.; Sartorelli, G.; Zamora Garcia, Y.; Zichichi, A.; Amelung, C.; Bornheim, A.; Brock, I.; Coböken, K.; Crittenden, J.; Deffner, R.; Hartmann, H.; Heinloth, K.; Hilger, E.; Irrgang, P.; Jakob, H.-P.; Kappes, A.; Katz, U. F.; Kerger, R.; Paul, E.; Schnurbusch, H.; Stifutkin, A.; Tandler, J.; Voss, K. C.; Weber, A.; Wieber, H.; Bailey, D. S.; Barret, O.; Brook, N. H.; Foster, B.; Heath, G. P.; Heath, H. F.; McFall, J. D.; Piccioni, D.; Rodrigues, E.; Scott, J.; Tapper, R. J.; Capua, M.; Mastroberardino, A.; Schioppa, M.; Susinno, G.; Jeoung, H. Y.; Kim, J. Y.; Lee, J. H.; Lim, I. T.; Ma, K. J.; Pac, M. Y.; Caldwell, A.; Liu, W.; Liu, X.; Mellado, B.; Paganis, S.; Sampson, S.; Schmidke, W. B.; Sciulli, F.; Chwastowski, J.; Eskreys, A.; Figiel, J.; Klimek, K.; Olkiewicz, K.; Piotrzkowski, K.; Przybycień, M. B.; Stopa, P.; Zawiejski, L.; Bednarek, B.; Jeleń, K.; Kisielewska, D.; Kowal, A. M.; Kowalski, T.; Przybycień, M.; Rulikowska-Zarȩbska, E.; Suszycki, L.; Szuba, D.; Kotański, A.; Bauerdick, L. A. T.; Behrens, U.; Bienlein, J. K.; Burgard, C.; Dannheim, D.; Desler, K.; Drews, G.; Fox-Murphy, A.; Fricke, U.; Goebel, F.; Göttlicher, P.; Graciani, R.; Haas, T.; Hain, W.; Hartner, G. F.; Hasell, D.; Hebbel, K.; Johnson, K. F.; Kasemann, M.; Koch, W.; Kötz, U.; Kowalski, H.; Lindemann, L.; Löhr, B.; Martínez, M.; Milite, M.; Monteiro, T.; Moritz, M.; Notz, D.; Pelucchi, F.; Petrucci, M. C.; Rohde, M.; Saull, P. R. B.; Savin, A. A.; Schneekloth, U.; Selonke, F.; Sievers, M.; Stonjek, S.; Tassi, E.; Wolf, G.; Wollmer, U.; Youngman, C.; Zeuner, W.; Coldewey, C.; Lopez-Duran Viani, A.; Meyer, A.; Schlenstedt, S.; Straub, P. B.; Barbagli, G.; Gallo, E.; Pelfer, P.; Maccarrone, G.; Votano, L.; Bamberger, A.; Benen, A.; Eisenhardt, S.; Markun, P.; Raach, H.; Wölfle, S.; Bussey, P. J.; Bell, M.; Doyle, A. T.; Lee, S. W.; Lupi, A.; Macdonald, N.; McCance, G. J.; Saxon, D. H.; Sinclair, L. E.; Skillicorn, I. O.; Waugh, R.; Bohnet, I.; Gendner, N.; Holm, U.; Meyer-Larsen, A.; Salehi, H.; Wick, K.; Garfagnini, A.; Gialas, I.; Gladilin, L. K.; Kçira, D.; Klanner, R.; Lohrmann, E.; Poelz, G.; Zetsche, F.; Goncalo, R.; Long, K. R.; Miller, D. B.; Tapper, A. D.; Walker, R.; Mallik, U.; Cloth, P.; Filges, D.; Ishii, T.; Kuze, M.; Nagano, K.; Tokushuku, K.; Yamada, S.; Yamazaki, Y.; Ahn, S. H.; Lee, S. B.; Park, S. K.; Lim, H.; Park, I. H.; Son, D.; Barreiro, F.; García, G.; Glasman, C.; González, O.; Labarga, L.; del Peso, J.; Redondo, I.; Terrón, J.; Barbi, M.; Corriveau, F.; Hanna, D. S.; Ochs, A.; Padhi, S.; Riveline, M.; Stairs, D. G.; Wing, M.; Tsurugai, T.; Antonov, A.; Bashkirov, V.; Danilov, M.; Dolgoshein, B. A.; Gladkov, D.; Sosnovtsev, V.; Suchkov, S.; Dementiev, R. K.; Ermolov, P. F.; Golubkov, Y. A.; Katkov, I. I.; Khein, L. A.; Korotkova, N. A.; Korzhavina, I. A.; Kuzmin, V. A.; Lukina, O. Y.; Proskuryakov, A. S.; Shcheglova, L. M.; Solomin, A. N.; Vlasov, N. N.; Zotkin, S. A.; Bokel, C.; Botje, M.; Brümmer, N.; Engelen, J.; Grijpink, S.; Koffeman, E.; Kooijman, P.; Schagen, S.; van Sighem, A.; Tiecke, H.; Tuning, N.; Velthuis, J. J.; Vossebeld, J.; Wiggers, L.; de Wolf, E.; Acosta, D.; Bylsma, B.; Durkin, L. S.; Gilmore, J.; Ginsburg, C. M.; Kim, C. L.; Ling, T. Y.; Boogert, S.; Cooper-Sarkar, A. M.; Devenish, R. C. E.; Große-Knetter, J.; Matsushita, T.; Quadt 11, A.; Ruske, O.; Sutton, M. R.; Walczak, R.; Bertolin, A.; Brugnera, R.; Carlin, R.; Dal Corso, F.; Dosselli, U.; Dusini, S.; Limentani, S.; Morandin, M.; Posocco, M.; Stanco, L.; Stroili, R.; Turcato, M.; Voci, C.; Adamczyk, L.; Iannotti, L.; Oh, B. Y.; Okrasiński, J. R.; Toothacker, W. S.; Whitmore, J. J.; Iga, Y.; D'Agostini, G.; Marini, G.; Nigro, A.; Cormack, C.; Hart, J. C.; McCubbin, N. A.; Shah, T. P.; Epperson, D.; Heusch, C.; Sadrozinski, H. F.-W.; Seiden, A.; Wichmann, R.; Williams, D. C.; Pavel, N.; Abramowicz, H.; Dagan, S.; Kananov, S.; Kreisel, A.; Levy, A.; Abe, T.; Fusayasu, T.; Umemori, K.; Yamashita, T.; Hamatsu, R.; Hirose, T.; Inuzuka, M.; Kitamura, S.; Nishimura, T.; Arneodo, M.; Cartiglia, N.; Cirio, R.; Costa, M.; Ferrero, M. I.; Maselli, S.; Monaco, V.; Peroni, C.; Ruspa, M.; Sacchi, R.; Solano, A.; Staiano, A.; Dardo, M.; Bailey, D. C.; Fagerstroem, C.-P.; Galea, R.; Koop, T.; Levman, G. M.; Martin, J. F.; Orr, R. S.; Polenz, S.; Sabetfakhri, A.; Simmons, D.; Butterworth, J. M.; Catterall, C. D.; Hayes, M. E.; Heaphy, E. A.; Jones, T. W.; Lane, J. B.; West, B. J.; Ciborowski, J.; Ciesielski, R.; Grzelak, G.; Nowak, R. J.; Pawlak, J. M.; Pawlak, R.; Smalska, B.; Tymieniecka, T.; Wróblewski, A. K.; Zakrzewski, J. A.; Z˙arnecki, A. F.; Adamus, M.; Gadaj, T.; Deppe, O.; Eisenberg, Y.; Hochman, D.; Karshon, U.; Badgett, W. F.; Chapin, D.; Cross, R.; Foudas, C.; Mattingly, S.; Reeder, D. D.; Smith, W. H.; Vaiciulis, A.; Wildschek, T.; Wodarczyk, M.; Deshpande, A.; Dhawan, S.; Hughes, V. W.; Bhadra, S.; Catterall, C.; Cole, J. E.; Frisken, W. R.; Hall-Wilton, R.; Khakzad, M.; Menary, S.

    2000-08-01

    A measurement of the proton structure function F2(x,Q2) is presented in the kinematic range 0.045GeV2

  12. Structural Basis for the Function and Inhibition of an Influenze Virus Proton Channel

    SciTech Connect

    Stouffer,A.; Acharya, R.; Salom, D.; Levine, A.; Di Costanzo, L.; Soto, C.; Tershko, V.; Nanda, V.; Stayrook, S.; DeGrado, W.

    2008-01-01

    The M2 protein from influenza A virus is a pH-activated proton channel that mediates acidification of the interior of viral particles entrapped in endosomes. M2 is the target of the anti-influenza drugs amantadine and rimantadine; recently, resistance to these drugs in humans, birds and pigs has reached more than 90% (ref. 1). Here we describe the crystal structure of the transmembrane-spanning region of the homotetrameric protein in the presence and absence of the channel-blocking drug amantadine. pH-dependent structural changes occur near a set of conserved His and Trp residues that are involved in proton gating2. The drug-binding site is lined by residues that are mutated in amantadine-resistant viruses3, 4. Binding of amantadine physically occludes the pore, and might also perturb the pKa of the critical His residue. The structure provides a starting point for solving the problem of resistance to M2-channel blockers.

  13. The Structure of the Proton

    DOE R&D Accomplishments Database

    Chambers, E. E.; Hofstadter, R.

    1956-04-01

    The structure and size of the proton have been studied by means of the methods of high-energy electron scattering. The elastic scattering of electrons from protons in polyethylene has been investigated at the following energies in the laboratory system: 200, 300, 400, 500, 550 Mev. The range of laboratory angles examined has been 30 degrees to 135 degrees. At the largest angles and the highest energy, the cross section for scattering shows a deviation below that expected from a point proton by a factor of about nine. The magnitude and variation with angle of the deviations determine a structure factor for the proton, and thereby determine the size and shape of the charge and magnetic-moment distributions within the proton. An interpretation, consistent at all energies and angles and agreeing with earlier results from this laboratory, fixes the rms radius at 0.77 {plus or minus} 0.10 x 10{sup -13} cm for each of the charge and moment distributions. The shape of the density function is not far from a Gaussian with rms radius 0.70 x 10{sup -13} cm or an exponential with rms radius 0.80 x 10 {sup -13} cm. An equivalent interpretation of the experiments would ascribe the apparent size to a breakdown of the Coulomb law and the conventional theory of electromagnetism.

  14. Measurement of the proton structure function F2 at low Q2 in QED Compton scattering at HERA

    NASA Astrophysics Data System (ADS)

    Aktas, A.; Andreev, V.; Anthonis, T.; Asmone, A.; Babaev, A.; Backovic, S.; Bähr, J.; Baranov, P.; Barrelet, E.; Bartel, W.; Baumgartner, S.; Becker, J.; Beckingham, M.; Behnke, O.; Behrendt, O.; Belousov, A.; Berger, Ch.; Berger, N.; Berndt, T.; Bizot, J. C.; Böhme, J.; Boenig, M.-O.; Boudry, V.; Bracinik, J.; Brisson, V.; Bröker, H.-B.; Brown, D. P.; Bruncko, D.; Büsser, F. W.; Bunyatyan, A.; Buschhorn, G.; Bystritskaya, L.; Campbell, A. J.; Caron, S.; Cassol-Brunner, F.; Cerny, K.; Chekelian, V.; Collard, C.; Contreras, J. G.; Coppens, Y. R.; Coughlan, J. A.; Cox, B. E.; Cozzika, G.; Cvach, J.; Dainton, J. B.; Dau, W. D.; Daum, K.; Delcourt, B.; Demirchyan, R.; De Roeck, A.; Desch, K.; De Wolf, E. A.; Diaconu, C.; Dingfelder, J.; Dodonov, V.; Dubak, A.; Duprel, C.; Eckerlin, G.; Efremenko, V.; Egli, S.; Eichler, R.; Eisele, F.; Ellerbrock, M.; Elsen, E.; Erdmann, M.; Erdmann, W.; Faulkner, P. J. W.; Favart, L.; Fedotov, A.; Felst, R.; Ferencei, J.; Fleischer, M.; Fleischmann, P.; Fleming, Y. H.; Flucke, G.; Flügge, G.; Fomenko, A.; Foresti, I.; Formánek, J.; Franke, G.; Frising, G.; Gabathuler, E.; Gabathuler, K.; Garutti, E.; Garvey, J.; Gayler, J.; Gerhards, R.; Gerlich, C.; Ghazaryan, S.; Goerlich, L.; Gogitidze, N.; Gorbounov, S.; Grab, C.; Grässler, H.; Greenshaw, T.; Gregori, M.; Grindhammer, G.; Gwilliam, C.; Haidt, D.; Hajduk, L.; Haller, J.; Hansson, M.; Heinzelmann, G.; Henderson, R. C. W.; Henschel, H.; Henshaw, O.; Heremans, R.; Herrera, G.; Herynek, I.; Heuer, R.-D.; Hildebrandt, M.; Hiller, K. H.; Höting, P.; Hoffmann, D.; Horisberger, R.; Hovhannisyan, A.; Ibbotson, M.; Ismail, M.; Jacquet, M.; Janauschek, L.; Janssen, X.; Jemanov, V.; Jönsson, L.; Johnson, D. P.; Jung, H.; Kant, D.; Kapichine, M.; Karlsson, M.; Katzy, J.; Keller, N.; Kennedy, J.; Kenyon, I. R.; Kiesling, C.; Klein, M.; Kleinwort, C.; Klimkovich, T.; Kluge, T.; Knies, G.; Knutsson, A.; Koblitz, B.; Korbel, V.; Kostka, P.; Koutouev, R.; Kropivnitskaya, A.; Kroseberg, J.; Kückens, J.; Kuhr, T.; Landon, M. P. J.; Lange, W.; Laštovička, T.; Laycock, P.; Lebedev, A.; Leißner, B.; Lemrani, R.; Lendermann, V.; Levonian, S.; Lindfeld, L.; Lipka, K.; List, B.; Lobodzinska, E.; Loktionova, N.; Lopez-Fernandez, R.; Lubimov, V.; Lueders, H.; Lüke, D.; Lux, T.; Lytkin, L.; Makankine, A.; Malden, N.; Malinovski, E.; Mangano, S.; Marage, P.; Marks, J.; Marshall, R.; Martisikova, M.; Martyn, H.-U.; Maxfield, S. J.; Meer, D.; Mehta, A.; Meier, K.; Meyer, A. B.; Meyer, H.; Meyer, J.; Michine, S.; Mikocki, S.; Milcewicz-Mika, I.; Milstead, D.; Mohamed, A.; Moreau, F.; Morozov, A.; Morozov, I.; Morris, J. V.; Mozer, M. U.; Müller, K.; Murín, P.; Nagovizin, V.; Naroska, B.; Naumann, J.; Naumann, Th.; Newman, P. R.; Niebuhr, C.; Nikiforov, A.; Nikitin, D.; Nowak, G.; Nozicka, M.; Oganezov, R.; Olivier, B.; Olsson, J. E.; Ossoskov, G.; Ozerov, D.; Pascaud, C.; Patel, G. D.; Peez, M.; Perez, E.; Perieanu, A.; Petrukhin, A.; Pitzl, D.; Plačakytė, R.; Pöschl, R.; Portheault, B.; Povh, B.; Raicevic, N.; Ratiani, Z.; Reimer, P.; Reisert, B.; Rimmer, A.; Risler, C.; Rizvi, E.; Robmann, P.; Roland, B.; Roosen, R.; Rostovtsev, A.; Rurikova, Z.; Rusakov, S.; Rybicki, K.; Sankey, D. P. C.; Sauvan, E.; Schätzel, S.; Scheins, J.; Schilling, F.-P.; Schleper, P.; Schmidt, S.; Schmitt, S.; Schneider, M.; Schoeffel, L.; Schöning, A.; Schröder, V.; Schultz-Coulon, H.-C.; Schwanenberger, C.; Sedlák, K.; Sefkow, F.; Sheviakov, I.; Shtarkov, L. N.; Sirois, Y.; Sloan, T.; Smirnov, P.; Soloviev, Y.; South, D.; Spaskov, V.; Specka, A.; Spitzer, H.; Stamen, R.; Stella, B.; Stiewe, J.; Strauch, I.; Straumann, U.; Tchoulakov, V.; Thompson, G.; Thompson, P. D.; Tomasz, F.; Traynor, D.; Truöl, P.; Tsipolitis, G.; Tsurin, I.; Turnau, J.; Tzamariudaki, E.; Uraev, A.; Urban, M.; Usik, A.; Utkin, D.; Valkár, S.; Valkárová, A.; Vallée, C.; Van Mechelen, P.; Van Remortel, N.; Vargas Trevino, A.; Vazdik, Y.; Veelken, C.; Vest, A.; Vinokurova, S.; Volchinski, V.; Wacker, K.; Wagner, J.; Weber, G.; Weber, R.; Wegener, D.; Werner, C.; Werner, N.; Wessels, M.; Wessling, B.; Winter, G.-G.; Wissing, Ch.; Woehrling, E.-E.; Wolf, R.; Wünsch, E.; Xella, S.; Yan, W.; Yeganov, V.; Žáček, J.; Zálešák, J.; Zhang, Z.; Zhokin, A.; Zohrabyan, H.; Zomer, F.; H1 Collaboration

    2004-09-01

    The proton structure function F2 (x,Q2) is measured in inelastic QED Compton scattering using data collected with the H1 detector at HERA. QED Compton events are used to access the kinematic range of very low virtualities of the exchanged photon, Q2, down to 0.5 GeV2, and Bjorken x up to ∼0.06, a region which has not been covered previously by inclusive measurements at HERA. The results are in agreement with the measurements from fixed target lepton-nucleon scattering experiments.

  15. Proposal to measure spin-structure functions and semi-exclusive asymmetries for the proton and neutron at HERA

    SciTech Connect

    Jackson, H.E.; Hansen, J.O.; Jones, C.E.

    1995-08-01

    Nucleon spin physics will be studied in the HERMES experiment, that will use polarized internal targets of essentially pure atomic H, D, and {sup 3}He in the HERA electron storage ring at DESY. A series of measurements of spin-dependent properties of the nucleon and few-body nuclei will be made; the spin structure function g{sub 1}(x) of the proton and neutron will be measured to test the Bjorken sum rule and study the fraction of the nucleon spin carried by quarks; the spin structure function g{sub 2}W, sensitive to quark-gluon correlations, and the structure functions b{sub 1}(x), and {Delta}(x), sensitive to nuclear binding effects, will be measured; and, using the particle identification capability of the HERMES detector, pions will be detected in coincidence with the scattered electrons. The coincident hadron measurements represent the most important extension that can be made at this time to the existing measurements on the nucleon spin structure functions because they provide information about the flavor-dependence of the quark spin distribution in the nucleon. Argonne is providing the Cerenkov counter to be used for particle identification and developing the drifilm coating technique for the ultrathin target cell required for this experiment. The HERMES collaboration intends to use polarized targets with the highest available figures of merit, and the Argonne laser-driven source offers the most promise for a significant advance in present-day targets.

  16. Proton-Proton Elastic Scattering Excitation Functions at Intermediate Energies

    SciTech Connect

    Bisplinghoff, J.; Daniel, R.; Diehl, O.; Engelhardt, H.; Ernst, J.; Eversheim, P.; Gro-Hardt, R.; Heider, S.; Heine, A.; Hinterberger, F.; Jahn, R.; Jeske, M.; Lahr, U.; Maschuw, R.; Mayer-Kuckuk, T.; Mosel, F.; Rohdje, H.; Rosendaal, D.; Ro, U.; Scheid, H.; Schulz-Rojahn, M.; Schwandt, F.; Schwarz, V.; Trelle, H.; Wiedmann, W.; Ziegler, R.; Albers, D.; Bollmann, R.; Bueer, K.; Dohrmann, F.; Gasthuber, M.; Greiff, J.; Gro, A.; Igelbrink, M.; Langkau, R.; Lindlein, J.; Mueller, M.; Muenstermann, M.; Schirm, N.; Scobel, W.; Wellinghausen, A.; Woller, K.; Cloth, P.; Gebel, R.; Maier, R.; Prasuhn, D.; von Rossen, P.; Sterzenbach, G.

    1997-03-01

    Excitation functions of proton-proton elastic scattering cross sections have been measured in narrow steps for projectile momenta p{sub p} (energies T{sub p}) from 1100 to 3300MeV/c (500 to 2500MeV) in the angular range 35{degree}{le}{Theta}{sub c.m.}{le}90{degree} with a detector providing {Delta}{Theta}{sub c.m.}{approx}1.4{degree} resolution. Measurements have been performed continuously during projectile acceleration in the cooler synchrotron COSY with an internal CH{sub 2} fiber target, taking particular care to monitor luminosity as a function of T{sub p}. The advantages of this experimental technique are demonstrated, and the excitation functions obtained are compared to existing cross section data. No evidence for narrow structures was found. {copyright} {ital 1997} {ital The American Physical Society}

  17. Precision Measurement of the Proton and Deuteron Spin Structure Functions g2

    SciTech Connect

    Rock, Stephen E.

    2003-02-27

    We measured the spin structure functions g{sub 2}{sup p} and g{sub 2}{sup d} in the range 0.02 {le} x {le} 0.8 and 0.7 {le} Q{sup 2} {le} 20 GeV{sup 2} by scattering 29.1 and 32.3 GeV longitudinally polarized electrons from transversely polarized NH{sub 3} and {sup 6}LiD targets. g{sub 2} approximately follows the twist-2 Wandzura-Wilczek calculation. The twist-3 reduced matrix elements d{sub 2}{sup p} and d{sub 2}{sup m} are less than two standard deviations from zero. The data are inconsistent with the Burkhardt-Cottingham sum rule if there is no pathological behavior as x {yields} 0. The Efremov-Leader-Teryaev integral is consistent with zero.

  18. The spin structure function g1p of the proton and a test of the Bjorken sum rule

    NASA Astrophysics Data System (ADS)

    Adolph, C.; Akhunzyanov, R.; Alexeev, M. G.; Alexeev, G. D.; Amoroso, A.; Andrieux, V.; Anosov, V.; Austregesilo, A.; Azevedo, C.; Badełek, B.; Balestra, F.; Barth, J.; Baum, G.; Beck, R.; Bedfer, Y.; Bernhard, J.; Bicker, K.; Bielert, E. R.; Birsa, R.; Bisplinghoff, J.; Bodlak, M.; Boer, M.; Bordalo, P.; Bradamante, F.; Braun, C.; Bressan, A.; Büchele, M.; Burtin, E.; Capozza, L.; Chang, W.-C.; Chiosso, M.; Choi, I.; Chung, S. U.; Cicuttin, A.; Crespo, M. L.; Curiel, Q.; Dalla Torre, S.; Dasgupta, S. S.; Dasgupta, S.; Denisov, O. Yu.; Dhara, L.; Donskov, S. V.; Doshita, N.; Duic, V.; Dziewiecki, M.; Efremov, A.; Eversheim, P. D.; Eyrich, W.; Ferrero, A.; Finger, M.; Finger, M.; Fischer, H.; Franco, C.; du Fresne von Hohenesche, N.; Friedrich, J. M.; Frolov, V.; Fuchey, E.; Gautheron, F.; Gavrichtchouk, O. P.; Gerassimov, S.; Giordano, F.; Gnesi, I.; Gorzellik, M.; Grabmüller, S.; Grasso, A.; Grosse-Perdekamp, M.; Grube, B.; Grussenmeyer, T.; Guskov, A.; Haas, F.; Hahne, D.; von Harrach, D.; Hashimoto, R.; Heinsius, F. H.; Herrmann, F.; Hinterberger, F.; Horikawa, N.; d'Hose, N.; -Yu Hsieh, C.; Huber, S.; Ishimoto, S.; Ivanov, A.; Ivanshin, Yu.; Iwata, T.; Jahn, R.; Jary, V.; Jörg, P.; Joosten, R.; Kabuß, E.; Ketzer, B.; Khaustov, G. V.; Khokhlov, Yu. A.; Kisselev, Yu.; Klein, F.; Klimaszewski, K.; Koivuniemi, J. H.; Kolosov, V. N.; Kondo, K.; Königsmann, K.; Konorov, I.; Konstantinov, V. F.; Kotzinian, A. M.; Kouznetsov, O.; Krämer, M.; Kremser, P.; Krinner, F.; Kroumchtein, Z. V.; Kuchinski, N.; Kunne, F.; Kurek, K.; Kurjata, R. P.; Lednev, A. A.; Lehmann, A.; Levillain, M.; Levorato, S.; Lichtenstadt, J.; Longo, R.; Maggiora, A.; Magnon, A.; Makins, N.; Makke, N.; Mallot, G. K.; Marchand, C.; Martin, A.; Marzec, J.; Matousek, J.; Matsuda, H.; Matsuda, T.; Meshcheryakov, G.; Meyer, W.; Michigami, T.; Mikhailov, Yu. V.; Miyachi, Y.; Nagaytsev, A.; Nagel, T.; Nerling, F.; Neyret, D.; Nikolaenko, V. I.; Novy, J.; Nowak, W.-D.; Nunes, A. S.; Olshevsky, A. G.; Orlov, I.; Ostrick, M.; Panzieri, D.; Parsamyan, B.; Paul, S.; Peng, J.-C.; Pereira, F.; Pesek, M.; Peshekhonov, D. V.; Platchkov, S.; Pochodzalla, J.; Polyakov, V. A.; Pretz, J.; Quaresma, M.; Quintans, C.; Ramos, S.; Regali, C.; Reicherz, G.; Riedl, C.; Rocco, E.; Rossiyskaya, N. S.; Ryabchikov, D. I.; Rychter, A.; Samoylenko, V. D.; Sandacz, A.; Santos, C.; Sarkar, S.; Savin, I. A.; Sbrizzai, G.; Schiavon, P.; Schmidt, K.; Schmieden, H.; Schönning, K.; Schopferer, S.; Selyunin, A.; Shevchenko, O. Yu.; Silva, L.; Sinha, L.; Sirtl, S.; Slunecka, M.; Sozzi, F.; Srnka, A.; Stolarski, M.; Sulc, M.; Suzuki, H.; Szabelski, A.; Szameitat, T.; Sznajder, P.; Takekawa, S.; ter Wolbeek, J.; Tessaro, S.; Tessarotto, F.; Thibaud, F.; Tosello, F.; Tskhay, V.; Uhl, S.; Veloso, J.; Virius, M.; Weisrock, T.; Wilfert, M.; Windmolders, R.; Zaremba, K.; Zavertyaev, M.; Zemlyanichkina, E.; Ziembicki, M.; Zink, A.

    2016-02-01

    New results for the double spin asymmetry A1p and the proton longitudinal spin structure function g1p are presented. They were obtained by the COMPASS Collaboration using polarised 200 GeV muons scattered off a longitudinally polarised NH3 target. The data were collected in 2011 and complement those recorded in 2007 at 160 GeV, in particular at lower values of x. They improve the statistical precision of g1p (x) by about a factor of two in the region x ≲ 0.02. A next-to-leading order QCD fit to the g1 world data is performed. It leads to a new determination of the quark spin contribution to the nucleon spin, ΔΣ, ranging from 0.26 to 0.36, and to a re-evaluation of the first moment of g1p. The uncertainty of ΔΣ is mostly due to the large uncertainty in the present determinations of the gluon helicity distribution. A new evaluation of the Bjorken sum rule based on the COMPASS results for the non-singlet structure function g1NS (x ,Q2) yields as ratio of the axial and vector coupling constants |gA /gV | = 1.22 ± 0.05 (stat.) ± 0.10 (syst.), which validates the sum rule to an accuracy of about 9%.

  19. The proton-linked monocarboxylate transporter (MCT) family: structure, function and regulation.

    PubMed Central

    Halestrap, A P; Price, N T

    1999-01-01

    Monocarboxylates such as lactate and pyruvate play a central role in cellular metabolism and metabolic communication between tissues. Essential to these roles is their rapid transport across the plasma membrane, which is catalysed by a recently identified family of proton-linked monocarboxylate transporters (MCTs). Nine MCT-related sequences have so far been identified in mammals, each having a different tissue distribution, whereas six related proteins can be recognized in Caenorhabditis elegans and 4 in Saccharomyces cerevisiae. Direct demonstration of proton-linked lactate and pyruvate transport has been demonstrated for mammalian MCT1-MCT4, but only for MCT1 and MCT2 have detailed analyses of substrate and inhibitor kinetics been described following heterologous expression in Xenopus oocytes. MCT1 is ubiquitously expressed, but is especially prominent in heart and red muscle, where it is up-regulated in response to increased work, suggesting a special role in lactic acid oxidation. By contrast, MCT4 is most evident in white muscle and other cells with a high glycolytic rate, such as tumour cells and white blood cells, suggesting it is expressed where lactic acid efflux predominates. MCT2 has a ten-fold higher affinity for substrates than MCT1 and MCT4 and is found in cells where rapid uptake at low substrate concentrations may be required, including the proximal kidney tubules, neurons and sperm tails. MCT3 is uniquely expressed in the retinal pigment epithelium. The mechanisms involved in regulating the expression of different MCT isoforms remain to be established. However, there is evidence for alternative splicing of the 5'- and 3'-untranslated regions and the use of alternative promoters for some isoforms. In addition, MCT1 and MCT4 have been shown to interact specifically with OX-47 (CD147), a member of the immunoglobulin superfamily with a single transmembrane helix. This interaction appears to assist MCT expression at the cell surface. There is still

  20. Functional polymers for anhydrous proton transport

    NASA Astrophysics Data System (ADS)

    Chikkannagari, Nagamani

    Anhydrous proton conducting polymers are highly sought after for applications in high temperature polymer electrolyte membrane fuel cells (PEMFCs). N-heterocycles (eg. imidazole, triazole, and benzimidazole), owing to their amphoteric nature, have been widely studied to develop efficient anhydrous proton transporting polymers. The proton conductivity of N-heterocyclic polymers is influenced by several factors and the design and development of polymers with a delicate balance among various synergistic and competing factors to provide appreciable proton conductivities has been a challenging task. In this thesis, the proton transport (PT) characteristics of polymers functionalized with two diverse classes of functional groups--- N-heterocycles and phenols have been investigated and efforts have been made to develop the molecular design criteria for the design and development of efficient proton transporting functional groups and polymers. The proton conduction pathway in 1H-1,2,3-triazole polymers is probed by employing structurally analogous N-heterocyclic (triazole, imidazole, and pyrazole) and benz-N-heterocyclic (benzotriazole, benzimidazole, and benzopyrazole) polymers. Imidazole-like pathway was found to dominate the proton conductivity of triazole and pyrazole-like pathway makes only a negligible contribution, if any. Polymers containing benz-N-heterocycles exhibited higher proton conductivity than those with the corresponding N-heterocycles. Pyrazole-like functional groups, i.e. the molecules with two nitrogen atoms adjacent to each other, were found not to be good candidates for PT applications. A new class of proton transporting functional groups, phenols, has been introduced for anhydrous PT. One of the highlighting features of phenols over N-heterocycles is that the hydrogen bond donor/acceptor reorientation can happen on a single -OH site, allowing for facile reorientational dynamics in Grotthuss PT and enhanced proton conductivities in phenolic polymers

  1. Measurement of the proton structure function F2 and σγ*ptot at low Q2 and very low x at HERA

    NASA Astrophysics Data System (ADS)

    Breitweg, J.; Derrick, M.; Krakauer, D.; Magill, S.; Mikunas, D.; Musgrave, B.; Repond, J.; Stanek, R.; Talaga, R. L.; Yoshida, R.; Zhang, H.; Mattingly, M. C. K.; Anselmo, F.; Antonioli, P.; Bari, G.; Basile, M.; Bellagamba, L.; Boscherini, D.; Bruni, A.; Bruni, G.; Romeo, G. Cara; Castellini, G.; Cifarelli, L.; Cindolo, F.; Contin, A.; Corradi, M.; de Pasquale, S.; Gialas, I.; Giusti, P.; Iacobucci, G.; Laurenti, G.; Levi, G.; Margotti, A.; Massam, T.; Nania, R.; Palmonari, F.; Pesci, A.; Polini, A.; Ricci, F.; Sartorelli, G.; Garcia, Y. Zamora; Zichichi, A.; Amelung, C.; Bornheim, A.; Brock, I.; Coböken, K.; Crittenden, J.; Deffner, R.; Eckert, M.; Grothe, M.; Hartmann, H.; Heinloth, K.; Heinz, L.; Hilger, E.; Jakob, H.-P.; Katz, U. F.; Kerger, R.; Paul, E.; Pfeiffer, M.; Rembser, Ch.; Stamm, J.; Wedemeyer, R.; Wieber, H.; Bailey, D. S.; Campbell-Robson, S.; Cottingham, W. N.; Foster, B.; Hall-Wilton, R.; Hayes, M. E.; Heath, G. P.; Heath, H. F.; Piccioni, D.; Roff, D. G.; Tapper, R. J.; Arneodo, M.; Ayad, R.; Capua, M.; Garfagnini, A.; Iannotti, L.; Schioppa, M.; Susinno, G.; Kim, J. Y.; Lee, J. H.; Lim, I. T.; Pac, M. Y.; Caldwell, A.; Cartiglia, N.; Jing, Z.; Liu, W.; Mellado, B.; Parsons, J. A.; Ritz, S.; Sampson, S.; Sciulli, F.; Straub, P. B.; Zhu, Q.; Borzemski, P.; Chwastowski, J.; Eskreys, A.; Jakubowski, Z.; Przybycień, M. B.; Zachara, M.; Zawiejski, L.; Adamczyk, L.; Bednarek, B.; Jeleń, J.; Kisielewska, D.; Kowalski, T.; Przybycień, M.; Rulikowska-Zarȩbska, E.; Suszycki, L.; Zajac, J.; Duliński, Z.; Kotański, A.; Abbiendi, G.; Bauerdick, L. A. T.; Behrens, U.; Beier, H.; Bienlein, J. K.; Cases, G.; Deppe, O.; Desler, K.; Drews, G.; Fricke, U.; Gilkinson, D. J.; Glasman, C.; Göttlicher, P.; Große-Knetter, J.; Haas, T.; Hain, W.; Hasell, D.; Johnson, K. F.; Kasemann, M.; Koch, W.; Kötz, U.; Kowalski, H.; Labs, J.; Lindemann, L.; Löhr, B.; Löwe, M.; Mańczak, O.; Milewski, J.; Monteiro, T.; Ng, J. S. T.; Notz, D.; Ohrenberg, K.; Park, I. H.; Pellegrino, A.; Pelucchi, F.; Piotrzkowski, K.; Roco, M.; Rohde, M.; Roldán, J.; Ryan, J. J.; Savin, A. A.; Schneekloth, U.; Selonke, F.; Surrow, B.; Tassi, E.; Voß, T.; Westphal, D.; Wolf, G.; Wollmer, U.; Youngman, C.; Żarnecki, A. F.; Zeuner, W.; Burow, B. D.; Grabosch, H. J.; Meyer, A.; Schlenstedt, S.; Barbagli, G.; Gallo, E.; Pelfer, P.; Maccarrone, G.; Votano, L.; Bamberger, A.; Eisenhardt, S.; Markun, P.; Trefzger, T.; Wölfle, S.; Bromley, J. T.; Brook, N. H.; Bussey, P. J.; Doyle, A. T.; Saxon, D. H.; Sinclair, L. E.; Strickland, E.; Utley, M. L.; Waugh, R.; Wilson, A. S.; Bohnet, I.; Gendner, N.; Holm, U.; Meyer-Larsen, A.; Salehi, H.; Wick, K.; Gladilin, L. K.; Horstmann, D.; Kçira, D.; Klanner, R.; Lohrmann, E.; Poelz, G.; Schott, W.; Zetsche, F.; Bacon, T. C.; Butterworth, I.; Cole, J. E.; Harris, V. L.; Howell, G.; Hung, B. H. Y.; Lamberti, L.; Long, K. R.; Miller, D. B.; Pavel, N.; Prinias, A.; Sedgbeer, J. K.; Sideris, D.; Whitfield, A. F.; Mallik, U.; Wang, S. M.; Wu, J. T.; Cloth, P.; Filges, D.; Fleck, J. I.; Ishii, T.; Kuze, M.; Nakao, M.; Tokushuku, K.; Yamada, S.; Yamazaki, Y.; An, S. H.; Lee, S. B.; Nam, S. W.; Park, H. S.; Park, S. K.; Barreiro, F.; Fernández, J. P.; García, G.; Graciani, R.; Hernández, J. M.; Hervás, L.; Labarga, L.; Martínez, M.; del Peso, J.; Puga, J.; Terrón, J.; de Trocóniz, J. F.; Corriveau, F.; Hanna, D. S.; Hartmann, J.; Hung, L. W.; Lim, J. N.; Murray, W. N.; Ochs, A.; Riveline, M.; Stairs, D. G.; St-Laurent, M.; Ullmann, R.; Tsurugai, T.; Bashkirov, V.; Dolgoshein, B. A.; Stifutkin, A.; Bashindzhagyan, G. L.; Ermolov, P. F.; Golubkov, Yu. A.; Khein, L. A.; Korotkova, N. A.; Korzhavina, I. A.; Kuzmin, V. A.; Lukina, O. Yu.; Proskuryakov, A. S.; Shcheglova, L. M.; Solomin, A. N.; Zotkin, S. A.; Bokel, C.; Botje, M.; Brümmer, N.; Chlebana, F.; Engelen, J.; Kooijman, P.; van Sighem, A.; Tiecke, H.; Tuning, N.; Verkerke, W.; Vossebeld, J.; Vreeswijk, M.; Wiggers, L.; de Wolf, E.; Acosta, D.; Bylsma, B.; Durkin, L. S.; Gilmore, J.; Ginsburg, C. M.; Kim, C. L.; Ling, T. Y.; Nylander, P.; Romanowski, T. A.; Blaikley, H. E.; Cashmore, R. J.; Cooper-Sarkar, A. M.; Devenish, R. C. E.; Edmonds, J. K.; Harnew, N.; Lancaster, M.; McFall, J. D.; Nath, C.; Noyes, V. A.; Quadt, A.; Ruske, O.; Tickner, J. R.; Uijterwaal, H.; Walczak, R.; Waters, D. S.; Bertolin, A.; Brugnera, R.; Carlin, R.; dal Corso, F.; Dosselli, U.; Limentani, S.; Morandin, M.; Posocco, M.; Stanco, L.; Stroili, R.; Voci, C.; Bulmahn, J.; Feild, R. G.; Oh, B. Y.; Okrasiński, J. R.; Whitmore, J. J.; Iga, Y.; D'Agostini, G.; Marini, G.; Nigro, A.; Raso, M.; Hart, J. C.; McCubbin, N. A.; Shah, T. P.; Epperson, D.; Heusch, C.; Rahn, J. T.; Sadrozinski, H. F.-W.; Seiden, A.; Williams, D. C.; Schwarzer, O.; Walenta, A. H.; Abramowicz, H.; Briskin, G.; Dagan, S.; Doeker, T.; Kananov, S.; Levy, A.; Abe, T.; Fusayasu, T.; Inuzuka, M.; Nagano, K.; Suzuki, I.; Umemori, K.; Yamashita, T.; Hamatsu, R.; Hirose, T.; Homma, K.; Kitamura, S.; Matsushita, T.; Yamauchi, K.; Cirio, R.; Costa, M.; Ferrero, M. I.; Maselli, S.; Monaco, V.; Peroni, C.; Petrucci, M. C.; Sacchi, R.; Solano, A.; Staiano, A.; Dardo, M.; Bailey, D. C.; Brkic, M.; Fagerstroem, C.-P.; Hartner, G. F.; Joo, K. K.; Levman, G. M.; Martin, J. F.; Orr, R. S.; Polenz, S.; Sampson, C. R.; Simmons, D.; Teuscher, R. J.; Butterworth, J. M.; Catterall, C. D.; Jones, T. W.; Kaziewicz, P. B.; Lane, J. B.; Saunders, R. L.; Shulman, J.; Sutton, M. R.; Lu, B.; Mo, L. W.; Ciborowski, J.; Grzelak, G.; Kasprzak, M.; Muchorowski, K.; Nowak, R. J.; Pawlak, J. M.; Pawlak, R.; Tymieniecka, T.; Wróblewski, A. K.; Zakrzewski, J. A.; Adamus, M.; Coldewey, C.; Eisenberg, Y.; Hochman, D.; Karshon, U.; Revel, D.; Badgett, W. F.; Chapin, D.; Cross, R.; Dasu, S.; Foudas, C.; Loveless, R. J.; Mattingly, S.; Reeder, D. D.; Smith, W. H.; Vaiciulis, A.; Wodarczyk, M.; Bhadra, S.; Frisken, W. R.; Khakzad, M.; Schmidke, W. B.

    1997-02-01

    A small electromagnetic sampling calorimeter, installed in the ZEUS experiment in 1995, significantly enhanced the acceptance for very low x and low Q2 inelastic neutral current scattering, e+p -> e+X, at HERA. A measurement of the proton structure function F2 and the total virtual photon-proton (γ*p) cross-section is presented for 0.11 <= Q2 <= 0.65 GeV2 and 2 × 10-6 <= x <= 6 × 10-5, corresponding to a range in the γ*p c.m. energy of 100 <= W <= 230 GeV. Comparisons with various models are also presented.

  2. Chemistry as a function of the fine-structure constant and the electron-proton mass ratio

    NASA Astrophysics Data System (ADS)

    King, Rollin A.; Siddiqi, Ali; Allen, Wesley D.; Schaefer, Henry F., III

    2010-04-01

    In standard computations in theoretical quantum chemistry the accepted values of the fundamental physical constants are assumed. Alternatively, the tools of computational quantum chemistry can be used to investigate hypothetical chemistry that would result from different values of these constants, given the same physical laws. In this work, the dependence of a variety of basic chemical quantities on the values of the fine-structure constant and the electron-proton mass ratio is explored. In chemistry, the accepted values of both constants may be considered small, in the sense that their increase must be substantial to seriously impact bond energies. It is found that if the fine-structure constant were larger, covalent bonds between light atoms would be weaker, and the dipole moment and hydrogen-bonding ability of water would be reduced. Conversely, an increase in the value of the electron-proton mass ratio increases dissociation energies in molecules such as H2, O2, and CO2. Specifically, a sevenfold increase in the fine-structure constant decreases the strength of the O-H bond in the water molecule by 7 kcal mol-1 while reducing its dipole moment by at least 10%, whereas a 100-fold increase in the electron-proton mass ratio increases the same bond energy by 11 kcal mol-1.

  3. Anatomy of the differential gluon structure function of the proton from the experimental data on F2p(x,Q2)

    NASA Astrophysics Data System (ADS)

    Ivanov, I. P.; Nikolaev, N. N.

    2002-03-01

    The differential gluon structure function of the proton F(x,Q2) introduced by Fadin, Kuraev, and Lipatov in 1975 is used in many applications of small-x QCD. We report here ready-to-use parametrizations of F(x,Q2) from the κ-factorization phenomenology of the experimental data on the small-x proton structure function F2p(x,Q2). These parametrizations are based partly on the available Dokshitzer-Gribov-Lipatov-Altarelli-Parisi (DGLAP) evolution fits [Glück-Reya-Vogt, Coordinated Theoretical/Experimental Project on QCD Phenomenology (CTEQ), and Martin-Roberts-Stirling] to parton distribution functions and on realistic extrapolations into a soft region. We discuss the impact of soft gluons on various observables. The x dependence of the F(x,Q2) so determined varies strongly with Q2 and does not exhibit simple Regge properties. Nonetheless, the hard-to-soft diffusion is found to give rise to a viable approximation of the proton structure function F2p(x,Q2) by the soft and hard Regge components with intercepts Δsoft=0 and Δhard~0.4.

  4. Structural investigation of protonated azidothymidine and protonated dimer.

    PubMed

    Ziegler, Blake E; Marta, Rick A; Burt, Michael B; Martens, Sabrina M; Martens, Jonathan K; McMahon, Terry B

    2014-02-01

    Infrared multiple photon dissociation (IRMPD) spectroscopy experiments and quantum chemical calculations have been used to explore the possible structures of protonated azidothymidine and the corresponding protonated dimer. Many interesting differences between the protonated and neutral forms of azidothymidine were found, particularly associated with keto-enol tautomerization. Comparison of computational vibrational and the experimental IMRPD spectra show good agreement and give confidence that the dominant protonated species has been identified. The protonated dimer of azidothymidine exhibits three intramolecular hydrogen bonds. The IRMPD spectrum of the protonated dimer is consistent with the spectrum of the most stable computational structure. This work brings to light interesting keto-enol tautomerization and exocyclic hydrogen bonding involving azidothymidine and its protonated dimer. The fact that one dominant protonated species is observed in the gas phase, despite both the keto and enol structures being similar in energy, is proposed to be the direct result of the electrospray ionization process in which the dominant protonated dimer structure dissociates in the most energetically favorable way. PMID:24306778

  5. Transmembrane Communication: General Principles and Lessons from the Structure and Function of the M2 Proton Channel, K+ Channels, and Integrin Receptors

    PubMed Central

    Grigoryan, Gevorg; Moore, David T.; DeGrado, William F.

    2013-01-01

    Signal transduction across biological membranes is central to life. This process generally happens through communication between different domains and hierarchical coupling of information. Here, we review structural and thermodynamic principles behind transmembrane (TM) signal transduction and discuss common themes. Communication between signaling domains can be understood in terms of thermodynamic and kinetic principles, and complex signaling patterns can arise from simple wiring of thermodynamically coupled domains. We relate this to functions of several signal transduction systems: the M2 proton channel from influenza A virus, potassium channels, integrin receptors, and bacterial kinases. We also discuss key features in the structural rearrangements responsible for signal transduction in these systems. PMID:21548783

  6. Structural and Functional Studies of a Newly Grouped Haloquadratum walsbyi Bacteriorhodopsin Reveal the Acid-resistant Light-driven Proton Pumping Activity.

    PubMed

    Hsu, Min-Feng; Fu, Hsu-Yuan; Cai, Chun-Jie; Yi, Hsiu-Pin; Yang, Chii-Shen; Wang, Andrew H-J

    2015-12-01

    Retinal bound light-driven proton pumps are widespread in eukaryotic and prokaryotic organisms. Among these pumps, bacteriorhodopsin (BR) proteins cooperate with ATP synthase to convert captured solar energy into a biologically consumable form, ATP. In an acidic environment or when pumped-out protons accumulate in the extracellular region, the maximum absorbance of BR proteins shifts markedly to the longer wavelengths. These conditions affect the light-driven proton pumping functional exertion as well. In this study, wild-type crystal structure of a BR with optical stability under wide pH range from a square halophilic archaeon, Haloquadratum walsbyi (HwBR), was solved in two crystal forms. One crystal form, refined to 1.85 Å resolution, contains a trimer in the asymmetric unit, whereas another contains an antiparallel dimer was refined at 2.58 Å. HwBR could not be classified into any existing subgroup of archaeal BR proteins based on the protein sequence phylogenetic tree, and it showed unique absorption spectral stability when exposed to low pH values. All structures showed a unique hydrogen-bonding network between Arg(82) and Thr(201), linking the BC and FG loops to shield the retinal-binding pocket in the interior from the extracellular environment. This result was supported by R82E mutation that attenuated the optical stability. The negatively charged cytoplasmic side and the Arg(82)-Thr(201) hydrogen bond may play an important role in the proton translocation trend in HwBR under acidic conditions. Our findings have unveiled a strategy adopted by BR proteins to solidify their defenses against unfavorable environments and maintain their optical properties associated with proton pumping. PMID:26483542

  7. Structural and Functional Studies of a Newly Grouped Haloquadratum walsbyi Bacteriorhodopsin Reveal the Acid-resistant Light-driven Proton Pumping Activity*

    PubMed Central

    Hsu, Min-Feng; Fu, Hsu-Yuan; Cai, Chun-Jie; Yi, Hsiu-Pin; Yang, Chii-Shen; Wang, Andrew H.-J.

    2015-01-01

    Retinal bound light-driven proton pumps are widespread in eukaryotic and prokaryotic organisms. Among these pumps, bacteriorhodopsin (BR) proteins cooperate with ATP synthase to convert captured solar energy into a biologically consumable form, ATP. In an acidic environment or when pumped-out protons accumulate in the extracellular region, the maximum absorbance of BR proteins shifts markedly to the longer wavelengths. These conditions affect the light-driven proton pumping functional exertion as well. In this study, wild-type crystal structure of a BR with optical stability under wide pH range from a square halophilic archaeon, Haloquadratum walsbyi (HwBR), was solved in two crystal forms. One crystal form, refined to 1.85 Å resolution, contains a trimer in the asymmetric unit, whereas another contains an antiparallel dimer was refined at 2.58 Å. HwBR could not be classified into any existing subgroup of archaeal BR proteins based on the protein sequence phylogenetic tree, and it showed unique absorption spectral stability when exposed to low pH values. All structures showed a unique hydrogen-bonding network between Arg82 and Thr201, linking the BC and FG loops to shield the retinal-binding pocket in the interior from the extracellular environment. This result was supported by R82E mutation that attenuated the optical stability. The negatively charged cytoplasmic side and the Arg82–Thr201 hydrogen bond may play an important role in the proton translocation trend in HwBR under acidic conditions. Our findings have unveiled a strategy adopted by BR proteins to solidify their defenses against unfavorable environments and maintain their optical properties associated with proton pumping. PMID:26483542

  8. Moments of the longitudinal proton structure function FL from global data in the Q(2) range 0.75-45.0  (GeV/c)(2).

    PubMed

    Monaghan, P; Accardi, A; Christy, M E; Keppel, C E; Melnitchouk, W; Zhu, L

    2013-04-12

    We present an extraction of the lowest three moments of the proton longitudinal structure function FL from world data between Q(2)=0.75 and 45  (GeV/c)(2). The availability of new FL data at low Bjorken x from HERA and at large x from Jefferson Lab allows the first determination of these moments over a large Q(2) range, relatively free from uncertainties associated with extrapolations into unmeasured regions. The moments are found to be underestimated by leading twist structure function parametrizations, especially for the higher moments, suggesting either the presence of significant higher twist effects in FL and/or a larger gluon distribution at high x. PMID:25167253

  9. Spin structure of the proton

    SciTech Connect

    Nathan Isgur

    1995-08-01

    In these lectures the author argues that their response to the spin crisis should not be to abandon the naive quark model baby, but rather to allow it to mature. He begin by recalling what a beautiful baby the quark model is via an overview of its successes in spectroscopy, dynamics, and valence spin structure. He also introduces the conservative hypothesis that dynamical q{anti q} pairs are its key missing ingredient. He then discusses dressing the baby. He first shows that it can be clothed in glue without changing its spectroscopic successes. In the process, several dynamical mysteries associated with quark model spectroscopy are potentially explained. Next, he dresses the baby in q{anti q} pairs, first showing that this can be done without compromising the naive quark model's success with either spectroscopy or the OZI rule. Finally, he shows that despite their near invisibility elsewhere, pairs do play an important role in the proton's spin structure by creating an antipolarized q{anti q} sea. In the context of an explicit calculation he demonstrate that it is plausible that the entire ''spin crisis'' arises from this effect.

  10. Proton Spin Structure in the Resonance Region

    SciTech Connect

    F. R. Wesselmann; K. Slifer; S. Tajima; A. Aghalaryan; A. Ahmidouch; R. Asaturyan; F. Bloch; W. Boeglin; P. Bosted; C. Carasco; R. Carlini; J. Cha; J. P. Chen; M. E. Christy; L. Cole; L. Coman; D. Crabb; S. Danagoulian; D. Day; J. Dunne; M. Elaasar; R. Ent; H. Fenker; E. Frlez; L. Gan; D. Gaskell; J. Gomez; B. Hu; M. K. Jones; J. Jourdan; C. Keith; C. E. Keppel; M. Khandaker; A. Klein; L. Kramer; Y. Liang; J. Lichtenstadt; R. Lindgren; D. Mack; P. McKee; D. McNulty; D. Meekins; H. Mkrtchyan; R. Nasseripour; I. Niculescu; K. Normand; B. Norum; D. Pocanic; Y. Prok; B. Raue; J. Reinhold; J. Roche; D. Rohe; O. A. Rondon; N. Savvinov; B. Sawatzky; M. Seely; I. Sick; C. Smith; G. Smith; S. Stepanyan; L. Tang; G. Testa; W. Vulcan; K. Wang; G. Warren; S. Wood; C. Yan; L. Yuan; Junho Yun; Markus Zeier; Hong Guo Zhu

    2006-10-11

    The RSS collaboration has measured the spin structure functions g{sub 1} and g{sub 2} of the proton at Jefferson Lab using the lab's polarized electron beam, the Hall C HMS spectrometer and the UVa polarized solid target. The asymmetries A{sub parallel} and A{sub perp} were measured at the elastic peak and in the region of the nucleon resonances (1.085 GeV < W < 1.910 GeV) at an average four momentum transfer of Q{sup 2} = 1.3 GeV{sup 2}. The extracted spin structure functions and their kinematic dependence make a significant contribution in the study of higher-twist effects and polarized duality tests.

  11. Measurement of the proton structure function F2 and of the total photon-proton cross section σ totγ ∗p at very low Q2 and very low x

    NASA Astrophysics Data System (ADS)

    Amelung, Christoph; ZEUS Collaboration

    1999-10-01

    The proton structure function F2 has been measured in the range 0.045 GeV 2 < Q2 < 0.65 GeV 2and 6·10 -7 < ξ < 1·10 -3 using 3.9 pb -1 of ep → eX reactions recorded with the ZEUS detector in 1997. The analysis is based on data from the Beam Pipe Calorimeter (BPC) and the Beam Pipe Tracker (BPT). Compared to our previous analysis, the BPT permits improved background suppression and better control of systematic uncertainties, allowing the extension of the kinematic region of the measurement towards lower Q2 as well as higher and lower y. Significant improvements have also been achieved in the simulation of the hadronic final state via a mixture of samples of non-diffractive and diffractive Monte Carlo events, generated by the programs DJANGO and RAPGAP.

  12. Structural Changes and Proton Transfer in Cytochrome c Oxidase

    PubMed Central

    Vilhjálmsdóttir, Jóhanna; Johansson, Ann-Louise; Brzezinski, Peter

    2015-01-01

    In cytochrome c oxidase electron transfer from cytochrome c to O2 is linked to transmembrane proton pumping, which contributes to maintaining a proton electrochemical gradient across the membrane. The mechanism by which cytochrome c oxidase couples the exergonic electron transfer to the endergonic proton translocation is not known, but it presumably involves local structural changes that control the alternating proton access to the two sides of the membrane. Such redox-induced structural changes have been observed in X-ray crystallographic studies at residues 423–425 (in the R. sphaeroides oxidase), located near heme a. The aim of the present study is to investigate the functional effects of these structural changes on reaction steps associated with proton pumping. Residue Ser425 was modified using site-directed mutagenesis and time-resolved spectroscopy was used to investigate coupled electron-proton transfer upon reaction of the oxidase with O2. The data indicate that the structural change at position 425 propagates to the D proton pathway, which suggests a link between redox changes at heme a and modulation of intramolecular proton-transfer rates. PMID:26310633

  13. Understanding the proton's spin structure

    SciTech Connect

    Fred Myhrer; Thomas, Anthony W.

    2010-02-01

    We discuss the tremendous progress that has been towards an understanding of how the spin of the proton is distributed on its quark and gluon constituents. This is a problem that began in earnest twenty years ago with the discovery of the proton "spin crisis" by the European Muon Collaboration. The discoveries prompted by that original work have given us unprecedented insight into the amount of spin carried by polarized gluons and the orbital angular momentum of the quarks.

  14. Proton transport and cell function.

    PubMed Central

    Ives, H E; Rector, F C

    1984-01-01

    The past five years have witnessed an explosion of information on the many and varied roles of H+ transport in cell function. H+ transport is involved in three broad areas of cell function: (a) maintenance and alteration of intracellular pH for initiation of specific cellular events, (b) generation of pH gradients in localized regions of the cell, including gradients involved in energy transduction, and (c) transepithelial ion transport. These processes each involve one or more of several H+ translocating mechanisms. The first section of this review will discuss these H+ translocating mechanisms and the second part will deal with the cellular functions controlled by H+ transport. PMID:6321552

  15. Precision Measurement of the Proton and Deuteron Spin Structure Functions g{sub 2} and Asymmetry A{sub 2}

    SciTech Connect

    Rock, Stephen

    2002-04-24

    We have measured the spin structure functions g{sub 2}{sup p} and g{sub 2}{sup d} and the virtual photon asymmetries A{sub 2}{sup p} and A{sub 2}{sup d} over the kinematic range 0.02 {le} x {le} 0.8 and 0.7 {le} Q{sup 2} {le} 20 GeV{sup 2} by scattering 29.1 and 32.3 GeV longitudinally polarized electrons from transversely polarized NH{sub 3} and {sup 6}LiD targets. Our measured g{sub 2} approximately follows the twist-2 Wandzura-Wilczek calculation. The twist-3 reduced matrix elements d{sub 2}{sup p} and d{sub 2}{sup n} are less than two standard deviations from zero. The data are inconsistent with the Burkhardt-Cottingham sum rule if there is no pathological behavior as x {yields} 0. The Efremov-Leader-Teryaev integral is consistent with zero within our measured kinematic range. The absolute value of A{sub 2} is significantly smaller than the A{sub 2} < {radical}(R(1+A{sub 1})/2) limit.

  16. Crystal structure of the plasma membrane proton pump.

    PubMed

    Pedersen, Bjørn P; Buch-Pedersen, Morten J; Morth, J Preben; Palmgren, Michael G; Nissen, Poul

    2007-12-13

    A prerequisite for life is the ability to maintain electrochemical imbalances across biomembranes. In all eukaryotes the plasma membrane potential and secondary transport systems are energized by the activity of P-type ATPase membrane proteins: H+-ATPase (the proton pump) in plants and fungi, and Na+,K+-ATPase (the sodium-potassium pump) in animals. The name P-type derives from the fact that these proteins exploit a phosphorylated reaction cycle intermediate of ATP hydrolysis. The plasma membrane proton pumps belong to the type III P-type ATPase subfamily, whereas Na+,K+-ATPase and Ca2+-ATPase are type II. Electron microscopy has revealed the overall shape of proton pumps, however, an atomic structure has been lacking. Here we present the first structure of a P-type proton pump determined by X-ray crystallography. Ten transmembrane helices and three cytoplasmic domains define the functional unit of ATP-coupled proton transport across the plasma membrane, and the structure is locked in a functional state not previously observed in P-type ATPases. The transmembrane domain reveals a large cavity, which is likely to be filled with water, located near the middle of the membrane plane where it is lined by conserved hydrophilic and charged residues. Proton transport against a high membrane potential is readily explained by this structural arrangement. PMID:18075595

  17. Tests of proton structure functions using leptons at CDF and DØ: W charge asymmetry and Drell-Yan production

    NASA Astrophysics Data System (ADS)

    Barbaro, Pawel de

    1996-02-01

    High statistics W charge asymmetry measurements at the Tevatron p¯p collider significantly constrain the u and d quark distributions, and specifically the slope of the d(x)/u(x) in the x range 0.007 to 0.27. We present measurements of the lepton charge asymmetry as a function of lepton rapidity, A(yl) at √s=1.8 TeV for ‖yl‖<2.0, for W decays to electrons and muons recorded by the CDF detector during the 1992-93 run (≊20 pb-1), and the first ≊50 pb-1 of data from the 1994-95 run. These precise data make possible further discrimination between sets of modern parton distributions. In particular it is found that the most recent parton distributions, which included the CDF 1992-93 W asymmetry data in their fits (MRSA, CTEQ3M and GRV94) are still in good agreement with the more precise data from the 1994-95 run. W charge asymmetry results from DO/ based on ≊6.5 pb-1 of data from the 1992-93 run and ≊29.7 pb-1 of data from the 1994-1995 run, using the W decays to muons, are also presented and are found to be consistent with CDF results. In addition, we present preliminary measurement of the Drell-Yan cross-section by CDF using a dielectron sample collected during the 1993-94 run (≊20 pb-1) and a high mass dimuon sample from the combined 1993-94 and 1994-95 runs (≊70 pb-1). The measurement is in good agreement with predictions using the most recent parton density functions in a dilepton mass range between 11 and 350 GeV/c2.

  18. Tests of proton structure functions using leptons at CDF and DO/: {ital W} charge asymmetry and Drell-Yan production

    SciTech Connect

    Barbaro, P.d.

    1996-02-01

    High statistics {ital W} charge asymmetry measurements at the Tevatron {bar {ital p}}{ital p} collider significantly constrain the {ital u} and {ital d} quark distributions, and specifically the slope of the {ital d}({ital x})/{ital u}({ital x}) in the {ital x} range 0.007 to 0.27. We present measurements of the lepton charge asymmetry as a function of lepton rapidity, {ital A}({ital y}{sub {ital l}}) at {radical}{ital s}=1.8 TeV for {parallel}{ital y}{sub {ital l}}{parallel}{lt}2.0, for {ital W} decays to electrons and muons recorded by the CDF detector during the 1992{endash}93 run ({approx_equal}20 {ital pb}{sup {minus}1}), and the first {approx_equal}50 {ital pb}{sup {minus}1} of data from the 1994{endash}95 run. These precise data make possible further discrimination between sets of modern parton distributions. In particular it is found that the most recent parton distributions, which included the CDF 1992{endash}93 W asymmetry data in their fits (MRSA, CTEQ3M and GRV94) are still in good agreement with the more precise data from the 1994{endash}95 run. {ital W} charge asymmetry results from DO/ based on {approx_equal}6.5 {ital pb}{sup {minus}1} of data from the 1992{endash}93 run and {approx_equal}29.7 {ital pb}{sup {minus}1} of data from the 1994{endash}1995 run, using the W decays to muons, are also presented and are found to be consistent with CDF results. In addition, we present preliminary measurement of the Drell-Yan cross-section by CDF using a dielectron sample collected during the 1993{endash}94 run ({approx_equal}20 {ital pb}{sup {minus}1}) and a high mass dimuon sample from the combined 1993{endash}94 and 1994{endash}95 runs ({approx_equal}70 {ital pb}{sup {minus}1}). The measurement is in good agreement with predictions using the most recent parton density functions in a dilepton mass range between 11 and 350 GeV/{ital c}{sup 2}. {copyright} {ital 1996 American Institute of Physics.}

  19. Spin Structure Moments of the Proton and Deuteron

    SciTech Connect

    Slifer, Karl; Rondon-Aramayo, Oscar; Aghalaryan, Aram; Ahmidouch, Abdellah; Asaturyan, Razmik; Bloch, Frederic; Boeglin, Werner; Bosted, Peter; Carasco, Cedric; Carlini, Roger; Cha, Jinseok; Chen, Jian-Ping; Christy, Michael; Cole, Leon; Coman, Luminita; Crabb, Donald; Danagoulian, Samuel; Day, Donal; Dunne, James; Elaasar, Mostafa; Ent, Rolf; Fenker, Howard; Frlez, Emil; Gaskell, David; Gan, Liping; Gomez, Javier; Hu, Bitao; Jourdan, Juerg; Jones, Mark; Keith, Christopher; Keppel, Cynthia; Khandaker, Mahbubul; Klein, Andreas; Kramer, Laird; Liang, Yongguang; Lichtenstadt, Jechiel; Lindgren, Richard; Mack, David; McKee, Paul; McNulty, Dustin; Meekins, David; Mkrtchyan, Hamlet; Nasseripour, Rakhsha; Niculescu, Maria-Ioana; Normand, Kristoff; Norum, Blaine; Pocanic, Dinko; Prok, Yelena; Raue, Brian; Reinhold, Joerg; Roche, Julie; Rohe, Daniela; Savvinov, Nikolai; Sawatzky, Bradley; Seely, Mikell; Sick, Ingo; Smith, C.; Smith, G.; Stepanyan, Samuel; Tang, Liguang; Tajima, Shigeyuki; Testa, Giuseppe; Vulcan, William; Wang, Kebin; Warren, G.; Wesselmann, Frank; Wood, Stephen; Yan, Chen; Yuan, Lulin; Yun, Junho; Zeier, Markus; Guo Zhu, Hong

    2009-01-01

    Moments of the spin structure functions g1 and g2 of the proton and deuteron have been measured in the resonance region at intermediate four momentum transfer. We perform a Nachtmann moment analysis of this data, along with isovector and isoscalar combinations, in order to rigorously account for target mass effects. This analysis provides the first definitive evidence for dynamic higher twists.

  20. Simulating the function of sodium/proton antiporters

    PubMed Central

    Alhadeff, Raphael; Warshel, Arieh

    2015-01-01

    The molecular basis of the function of transporters is a problem of significant importance, and the emerging structural information has not yet been converted to a full understanding of the corresponding function. This work explores the molecular origin of the function of the bacterial Na+/H+ antiporter NhaA by evaluating the energetics of the Na+ and H+ movement and then using the resulting landscape in Monte Carlo simulations that examine two transport models and explore which model can reproduce the relevant experimental results. The simulations reproduce the observed transport features by a relatively simple model that relates the protein structure to its transporting function. Focusing on the two key aspartic acid residues of NhaA, D163 and D164, shows that the fully charged state acts as an Na+ trap and that the fully protonated one poses an energetic barrier that blocks the transport of Na+. By alternating between the former and latter states, mediated by the partially protonated protein, protons, and Na+ can be exchanged across the membrane at 2:1 stoichiometry. Our study provides a numerical validation of the need of large conformational changes for effective transport. Furthermore, we also yield a reasonable explanation for the observation that some mammalian transporters have 1:1 stoichiometry. The present coarse-grained model can provide a general way for exploring the function of transporters on a molecular level. PMID:26392528

  1. Structural determinants of proton blockage in aquaporins.

    PubMed

    Chakrabarti, Nilmadhab; Roux, Benoît; Pomès, Régis

    2004-10-15

    Aquaporins are an important class of membrane channels selective for water and linear polyols but impermeable to ions, including protons. Recent computational studies have revealed that the relay of protons through the water-conduction pathway of aquaporin channels is opposed by a substantial free energy barrier peaking at the signature NPA motifs. Here, free-energy simulations and continuum electrostatic calculations are combined to examine the nature and the magnitude of the contribution of specific structural elements to proton blockage in the bacterial glycerol uptake facilitator, GlpF. Potential of mean-force profiles for both hop and turn steps of structural diffusion in the narrow pore are obtained for artificial variants of the GlpF channel in which coulombic interactions between the pore contents and conserved residues Asn68 and Asn203 at the NPA signature motifs, Arg206 at the selectivity filter, and the peptidic backbone of the two half-helices M3 and M7, which are arranged in head-to-head fashion around the NPA motifs, are turned off selectively. A comparison of these results with electrostatic energy profiles for the translocation of a probe cation throughout the water permeation pathway indicates that the free-energy profile for proton movement inside the narrow pore is dominated by static effects arising from the distribution of charged and polar groups of the channel, whereas dielectric effects contribute primarily to opposing the access of H+ to the pore mouths (desolvation penalty). The single most effective way to abolish the free-energy gradients opposing the movement of H+ around the NPA motif is to turn off the dipole moments of helices M3 and M7. Mutation of either of the two NPA Asn residues to Asp compensates for charge-dipole and dipole-dipole effects opposing the hop and turn steps of structural diffusion, respectively, and dramatically reduces the free energy barrier of proton translocation, suggesting that these single mutants could

  2. Structure in the Proton and the Neutron

    DOE R&D Accomplishments Database

    Hofstadter, R.

    1958-06-01

    A survey of the recent work on the structures of the proton and the neutron carried out by high-energy electron-scattering methods is presented. Early work established finite size effects in the proton and led to information about the charge and magnetic density distributions in the proton. The rms size was established to be close to (0.77 plus or minus 0.10) x 10{sup -13} cm, and the density distributions of charge and anomalous magnetic moment were shown to be approximately of the same shape. The form factors could be described in terms of several alternative models given, for example, by an exponential, gaussian, hollow exponential, hollow gaussian, etc., distribution of densities. Many other shapes were excluded by the experimental data. Recent work by Bumiller and Hofstadter now fixes one among these models that is appropriate to the proton and provides an extremely good fit at all angles between energies of 200 and 650 Mev. The new evidence clearly favors the exponential model with rms radius (0.80 plus or minus 0.04) 10{sup -13} cm. Recent studies of the proton have attempted to answer the question: how closely similar are the charge and magnetic form factors? This work now shows that the distributions have the same sizes and shapes to within 10 per cent, and each distribution is given very closely by the exponential model described above with radius (0.80 plus or minus 0.04) x 10{sup -13}. Certain other similar models will be discussed. Early work on the inelastic continuum in the deuteron established that the neutron's magnetic structure was extended and not a point. It was further shown that the neutron's size was approximately the same as that of the proton. This work has recently been extended by Yearian and Hofstadter to a determination of the variation of the neutron's magnetic form factor over the range where the proton's form factor is known. The new results show: (1) the neutron is not a point, (2) the neutron's magnetic structure has a size lying

  3. Internal spin structure of the proton from high energy polarized e-p scattering

    SciTech Connect

    Hughes, V.W.; Baum, G.; Bergstroem, M.R.

    1981-02-01

    A review is given of experimental knowledge of the spin dependent structure functions of the proton, which is based on inclusive high energy scattering of longitudinal polarized electrons by longitudinally polarized protons in both the deep inelastic and resonance regions, and includes preliminary results from our most recent SLAC experiment. Implications for scaling, sum rules, models of proton structure, and the hyperfine structure interval in hydrogen are given. Possible future directions of research are indicated.

  4. Ring-shaped velocity distribution functions in energy-dispersed structures formed at the boundaries of a proton stream injected into a transverse magnetic field: Test-kinetic results

    NASA Astrophysics Data System (ADS)

    Voitcu, Gabriel; Echim, Marius M.

    2012-02-01

    In this paper, we discuss the formation of ring-shaped and gyro-phase restricted velocity distribution functions (VDFs) at the edges of a cloud of protons injected into non-uniform distributions of the electromagnetic field. The velocity distribution function is reconstructed using the forward test-kinetic method. We consider two profiles of the electric field: (1) a non-uniform E-field obtained by solving the Laplace equation consistent with the conservation of the electric drift and (2) a constant and uniform E-field. In both cases, the magnetic field is similar to the solutions obtained for tangential discontinuities. The initial velocity distribution function is Liouville mapped along numerically integrated trajectories. The numerical results show the formation of an energy-dispersed structure due to the energy-dependent displacement of protons towards the edges of the cloud by the gradient-B drift. Another direct effect of the gradient-B drift is the formation of ring-shaped velocity distribution functions within the velocity-dispersed structure. Higher energy particles populate the edges of the proton beam, while smaller energies are located in the core. Non-gyrotropic velocity distribution functions form on the front-side and trailing edge of the cloud; this effect is due to remote sensing of energetic particles with guiding centers inside the beam. The kinetic features revealed by the test-kinetic solutions have features similar to in-situ velocity distribution functions observed by Cluster satellites in the magnetotail, close to the neutral sheet.

  5. Structural Proton Diffusion along Lipid Bilayers

    PubMed Central

    Serowy, Steffen; Saparov, Sapar M.; Antonenko, Yuri N.; Kozlovsky, Wladas; Hagen, Volker; Pohl, Peter

    2003-01-01

    For H+ transport between protein pumps, lateral diffusion along membrane surfaces represents the most efficient pathway. Along lipid bilayers, we measured a diffusion coefficient of 5.8 × 10−5 cm2 s−1. It is too large to be accounted for by vehicle diffusion, considering proton transport by acid carriers. Such a speed of migration is accomplished only by the Grotthuss mechanism involving the chemical exchange of hydrogen nuclei between hydrogen-bonded water molecules on the membrane surface, and the subsequent reorganization of the hydrogen-bonded network. Reconstitution of H+-binding sites on the membrane surface decreased the velocity of H+ diffusion. In the absence of immobile buffers, structural (Grotthuss) diffusion occurred over a distance of 100 μm as shown by microelectrode aided measurements of the spatial proton distribution in the immediate membrane vicinity and spatially resolved fluorescence measurements of interfacial pH. The efficiency of the anomalously fast lateral diffusion decreased gradually with an increase in mobile buffer concentration suggesting that structural diffusion is physiologically important for distances of ∼10 nm. PMID:12547784

  6. Protonated hydrochlorous acid (HOClH + ): Molecular structure, vibrational frequencies, and proton affinity

    NASA Astrophysics Data System (ADS)

    Francisco, J. S.; Sander, S. P.

    1995-06-01

    Protonated hydrochlorous acid (HOClH+) has been examined theoretically. Equilibrium geometries have been optimized and harmonic vibrational frequencies obtained for each of the parent and protonated structures at various levels of theory employing second-order Møller-Plesset perturbation interaction theory (MP2), singles and doubles excitation configuration interaction theory (CISD), and coupled-cluster theory (CCSD). Our study has found that protonation of the oxygen of HOCl is favored over protonation at the chlorine site. Protonation of the oxygen leads to a pyramidal structure of Cs symmetry. There is a planar Cs structure which is the inversion transition state. The inversion barrier is 3.2 kcal mol-1. The proton affinity of hypochlorous acid, HOCl, is found to be 153.1 kcal mol-1 at 0 K.

  7. Measurements of the u valence quark distribution function in the proton and u quark fragmentation functions

    NASA Astrophysics Data System (ADS)

    Arneodo, M.; Arvidson, A.; Aubert, J. J.; Badelek, B.; Beaufays, J.; Bee, C. P.; Benchouk, C.; Berghoff, G.; Bird, I. G.; Blum, D.; Böhm, E.; De Bouard, X.; Brasse, F. W.; Braun, H.; Broll, C.; Brown, S. C.; Brück, H.; Calen, H.; Chima, J. S.; Ciborowski, J.; Clifft, R.; Coignet, G.; Combley, F.; Coughlan, J.; D'Agostini, G.; Dahlgren, S.; Dengler, F.; Derado, I.; Dreyer, T.; Drees, J.; Düren, M.; Eckardt, V.; Edwards, A.; Edwards, M.; Ernst, T.; Eszes, G.; Favier, J.; Ferrero, M. I.; Figiel, J.; Flauger, W.; Foster, J.; Gabathuler, E.; Gajewski, J.; Gamet, R.; Gayler, J.; Geddes, N.; Grafström, P.; Grard, F.; Haas, J.; Hagberg, E.; Hasert, F. J.; Hayman, P.; Heusse, P.; Jaffre, M.; Jacholkowska, A.; Janata, F.; Jancso, G.; Johnson, A. S.; Kabuss, E. M.; Kellner, G.; Korbel, V.; Krüger, A.; Krüger, J.; Kullander, S.; Landgraf, U.; Lanske, D.; Loken, J.; Long, K.; Maire, M.; Malecki, P.; Manz, A.; Maselli, S.; Mohr, W.; Montanet, F.; Montgomery, H. E.; Nagy, E.; Nassalski, J.; Norton, P. R.; Oakham, F. G.; Osborne, A. M.; Pascaud, C.; Pawlik, B.; Payre, P.; Peroni, C.; Peschel, H.; Pessard, H.; Pettingale, J.; Pietrzyk, B.; Poensgen, B.; Pötsch, M.; Renton, P.; Ribarics, P.; Rith, K.; Rondio, E.; Sandacz, A.; Scheer, M.; Schlagböhmer, A.; Schiemann, H.; Schmitz, N.; Schneegans, M.; Scholz, M.; Schouten, M.; Schröder, T.; Schultze, K.; Sloan, T.; Stier, H. E.; Studt, M.; Taylor, G. N.; Thenard, J. M.; Thompson, J. C.; De la Torre, A.; Toth, J.; Urban, L.; Urban, L.; Wallucks, W.; Whalley, M.; Wheeler, S.; Williams, W. S. C.; Wimpenny, S. J.; Windmolders, R.; Wolf, G.; European Muon Collaboration

    1989-07-01

    A new determination of the u valence quark distribution function in the proton is obtained from the analysis of identified charged pions, kaons, protons and antiprotons produced in muon-proton and muon-deuteron scattering. The comparison with results obtained in inclusive deep inelastic lepton-nucleon scattering provides a further test of the quark-parton model. The u quark fragmentation functions into positive and negative pions, kaons, protons and antiprotons are also measured.

  8. A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O-O bond cleavage pathway in ba3 cytochrome c oxidase from Thermus thermophilus.

    PubMed

    Han Du, Wen-Ge; Götz, Andreas W; Yang, Longhua; Walker, Ross C; Noodleman, Louis

    2016-08-21

    Broken-symmetry density functional calculations have been performed on the [Fea3, CuB] dinuclear center (DNC) of ba3 cytochrome c oxidase from Thermus thermophilus in the states of [Fea3(3+)-(HO2)(-)-CuB(2+), Tyr237(-)] and [Fea3(4+)[double bond, length as m-dash]O(2-), OH(-)-CuB(2+), Tyr237˙], using both PW91-D3 and OLYP-D3 functionals. Tyr237 is a special tyrosine cross-linked to His233, a ligand of CuB. The calculations have shown that the DNC in these states strongly favors the protonation of His376, which is above propionate-A, but not of the carboxylate group of propionate-A. The energies of the structures obtained by constrained geometry optimizations along the O-O bond cleavage pathway between [Fea3(3+)-(O-OH)(-)-CuB(2+), Tyr237(-)] and [Fea3(4+)[double bond, length as m-dash]O(2-)HO(-)-CuB(2+), Tyr237˙] have also been calculated. The transition of [Fea3(3+)-(O-OH)(-)-CuB(2+), Tyr237(-)] → [Fea3(4+)[double bond, length as m-dash]O(2-)HO(-)-CuB(2+), Tyr237˙] shows a very small barrier, which is less than 3.0/2.0 kcal mol(-1) in PW91-D3/OLYP-D3 calculations. The protonation state of His376 does not affect this O-O cleavage barrier. The rate limiting step of the transition from state A (in which O2 binds to Fea3(2+)) to state PM ([Fea3(4+)[double bond, length as m-dash]O(2-), OH(-)-CuB(2+), Tyr237˙], where the O-O bond is cleaved) in the catalytic cycle is, therefore, the proton transfer originating from Tyr237 to O-O to form the hydroperoxo [Fea3(3+)-(O-OH)(-)-CuB(2+), Tyr237(-)] state. The importance of His376 in proton uptake and the function of propionate-A/neutral-Asp372 as a gate to prevent the proton from back-flowing to the DNC are also shown. PMID:27094074

  9. Proton NMR studies of functionalized nanoparticles in aqueous environments

    NASA Astrophysics Data System (ADS)

    Tataurova, Yulia Nikolaevna

    in high-resolution NMR spectra. This technique is selective for protons on the surface organic functional groups due to their motional averaging in solution. In this study, 1H solution NMR spectroscopy was used to investigate the interface of the organic functional groups in D2O. The pKa for these functional groups covalently bound to the surface of nanoparticles was determined using an NMR-pH titration method based on the variation in the proton chemical shift for the alkyl group protons closest to the amine group with pH. The adsorption of toxic contaminants (chromate and arsenate anions) on the surface of functionalized silicalite-1 and mesoporous silica nanoparticles has been studied by 1H solution NMR spectroscopy. With this method, the surface bound contaminants are detected. The analysis of the intensity and position of these peaks allows quantitative assessment of the relative amounts of functional groups with adsorbed metal ions. These results demonstrate the sensitivity of solution NMR spectroscopy to the electronic environment and structure of the surface functional groups on porous nanomaterials.

  10. Proton assisted recoupling and protein structure determination

    PubMed Central

    De Paëpe, Gaël; Lewandowski, Józef R.; Loquet, Antoine; Böckmann, Anja; Griffin, Robert G.

    2008-01-01

    We introduce a homonuclear version of third spin assisted recoupling, a second-order mechanism that can be used for polarization transfer between 13C or 15N spins in magic angle spinning (MAS) NMR experiments, particularly at high spinning frequencies employed in contemporary high field MAS experiments. The resulting sequence, which we refer to as proton assisted recoupling (PAR), relies on a cross-term between 1H–13C (or 1H–15N) couplings to mediate zero quantum 13C–13C (or 15N–15N recoupling). In particular, using average Hamiltonian theory we derive an effective Hamiltonian for PAR and show that the transfer is mediated by trilinear terms of the form C1±C2∓HZ for 13C–13C recoupling experiments (or N1±N2∓HZ for 15N–15N). We use analytical and numerical simulations to explain the structure of the PAR optimization maps and to delineate the PAR matching conditions. We also detail the PAR polarization transfer dependence with respect to the local molecular geometry and explain the observed reduction in dipolar truncation. Finally, we demonstrate the utility of PAR in structural studies of proteins with 13C–13C spectra of uniformly 13C, 15N labeled microcrystalline Crh, a 85 amino acid model protein that forms a domain swapped dimer (MW=2×10.4 kDa). The spectra, which were acquired at high MAS frequencies (ωr2π>20 kHz) and magnetic fields (750–900 MHz 1H frequencies) using moderate rf fields, exhibit numerous cross peaks corresponding to long (up to 6–7 Å) 13C–13C distances which are particularly useful in protein structure determination. Using results from PAR spectra we calculate the structure of the Crh protein. PMID:19123534

  11. Proton assisted recoupling and protein structure determination

    NASA Astrophysics Data System (ADS)

    de Paëpe, Gaël; Lewandowski, Józef R.; Loquet, Antoine; Böckmann, Anja; Griffin, Robert G.

    2008-12-01

    We introduce a homonuclear version of third spin assisted recoupling, a second-order mechanism that can be used for polarization transfer between 13C or 15N spins in magic angle spinning (MAS) NMR experiments, particularly at high spinning frequencies employed in contemporary high field MAS experiments. The resulting sequence, which we refer to as proton assisted recoupling (PAR), relies on a cross-term between 1H-13C (or 1H-15N) couplings to mediate zero quantum 13C-13C (or 15N-15N recoupling). In particular, using average Hamiltonian theory we derive an effective Hamiltonian for PAR and show that the transfer is mediated by trilinear terms of the form C1+/-C2-/+HZ for 13C-13C recoupling experiments (or N1+/-N2-/+HZ for 15N-15N). We use analytical and numerical simulations to explain the structure of the PAR optimization maps and to delineate the PAR matching conditions. We also detail the PAR polarization transfer dependence with respect to the local molecular geometry and explain the observed reduction in dipolar truncation. Finally, we demonstrate the utility of PAR in structural studies of proteins with 13C-13C spectra of uniformly 13C, 15N labeled microcrystalline Crh, a 85 amino acid model protein that forms a domain swapped dimer (MW=2×10.4 kDa). The spectra, which were acquired at high MAS frequencies (ωr2π>20 kHz) and magnetic fields (750-900 MHz 1H frequencies) using moderate rf fields, exhibit numerous cross peaks corresponding to long (up to 6-7 A˚) 13C-13C distances which are particularly useful in protein structure determination. Using results from PAR spectra we calculate the structure of the Crh protein.

  12. Spin Structure Function Measurements in Hall C at Jefferson Lab

    SciTech Connect

    Wood, Stephen A.

    2008-11-01

    This presentation introduces the spin structure functions and resonant spin structure, and it discusses the experimental approaches for studying spin structure via polarized electron beam interactions with frozen polarized proton and deuteron targets.

  13. Measurement of single spin asymmetry and fifth structure function for the proton(electron vec, electron Kaon+)Lambda reaction with CEBAF Large Acceptance Spectrometer (CLAS)

    SciTech Connect

    Rahksha Nasseripour

    2005-08-31

    The single spin asymmetry, A{sub LT} ?, and the polarized structure function, ?{sub LT}?, for the p(e,e?K{sup +})? reaction in the resonance region have been measured and extracted using the CEBAF Large Acceptance Spectrometer (CLAS) at Jefferson Lab. Data were taken at an electron beam energy of 2.567 GeV. The large acceptance of CLAS allows for full azimuthal angle coverage over a large range of center-of-mass scattering angles. Results were obtained that span a range in Q{sup 2} from 0.5 to 1.3 GeV{sup 2} and W from threshold up to 2.1 GeV and were compared to existing theoretical calculations. The polarized structure function is sensitive to the interferences between various resonant amplitudes, as well as to resonant and non-resonant amplitudes. This measurement is essential for understanding the structure of nucleons and searching for previously undetected nucleon excited states (resonances) predicted by quark models. The W dependence of the ?{sub LT} ? in the kinematic regions dominated by s and u channel exchange (cos q{sup cm} k = ?0.50, ?0.167, 0.167) indicated possible resonance structures not predicted by theoretical calculations. The ?{sub LT} ? behavior around W = 1.875 GeV could be the signature of a resonance predicted by the quark models and possibly seen in photoproduction. In the very forward angles where the reaction is dominated by the t-channel, the average ?{sub LT} ? was zero. There was no indication of the interference between resonances or resonant and non-resonant amplitudes. This might be indicating the dominance of a single t-channel exchange. Study of the sensitivity of the fifth structure function data to the resonance around 1900 MeV showed that these data were highly sensitive to the various assumptions of the models for the quantum number of this resonance. This project was part of a larger CLAS program to measure cross sections and polarization observables for kaon electroproduction in the nucleon resonance region.

  14. Proton Spin Structure from Large Momentum Effective Theory

    NASA Astrophysics Data System (ADS)

    Zhang, Jian-Hui; Ji, Xiangdong; Zhao, Yong

    2016-08-01

    Recently a large momentum effective theory approach has been proposed to compute parton observables. We discuss its application to the spin structure of the proton. In particular, we explain how the partonic contribution to the proton spin in the Jaffe-Manohar sum rule can be computed within the large momentum effective theory framework.

  15. Structure and conformation of protonated D-(+)-biotin in the unsolvated state.

    PubMed

    Fraschetti, Caterina; Filippi, Antonello; Guarcini, Laura; Steinmetz, Vincent; Speranza, Maurizio

    2015-05-21

    A combined computational and infrared multiphoton dissociation (IRMPD) spectroscopic investigation shows that protonated d-(+)-biotin, formed in the gas phase by ESI-MS, acquires a folded structure with proton bonding between the ureido and valeryl carbonyls, and that only a single conformer of such a structure predominates. A uniform frequency vs distance correlation function is proposed for the O(+)-H···O and N-H···O bonds involved in the folded conformers of O2'-protonated d-(+)-biotin in the gas phase which, therefore, depends exclusively on the corresponding geometric parameters. PMID:25938640

  16. Spin structure of the proton from polarized inclusive deep-inelastic muon-proton scattering

    SciTech Connect

    Spin Muon Collaboration

    1997-11-01

    We have measured the spin-dependent structure function g{sub 1}{sup p} in inclusive deep-inelastic scattering of polarized muons off polarized protons, in the kinematic range 0.003{lt}x{lt}0.7 and 1GeV{sup 2}{lt}Q{sup 2}{lt}60GeV{sup 2}. A next-to-leading order QCD analysis is used to evolve the measured g{sub 1}{sup p}(x,Q{sup 2}) to a fixed Q{sub 0}{sup 2}. The first moment of g{sub 1}{sup p} at Q{sub 0}{sup 2}=10GeV{sup 2} is {Gamma}{sub 1}{sup p}=0.136{plus_minus}0.013 (stat) {plus_minus}0.009 (syst) {plus_minus}0.005 (evol). This result is below the prediction of the Ellis-Jaffe sum rule by more than two standard deviations. The singlet axial charge a{sub 0} is found to be 0.28{plus_minus}0.16. In the Adler-Bardeen factorization scheme, {Delta}g{approx_equal}2 is required to bring {Delta}{Sigma} in agreement with the quark-parton model. A combined analysis of all available proton, deuteron, and {sup 3}He data confirms the Bjorken sum rule. {copyright} {ital 1997} {ital The American Physical Society}

  17. Exchangers man the pumps: Functional interplay between proton pumps and proton-coupled Ca(2+) exchangers

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Tonoplast-localised proton-coupled Ca(2+) transporters encoded by cation/H(+) exchanger (CAX) genes play a critical role in sequestering Ca(2+) into the vacuole. These transporters may function in coordination with Ca(2+) release channels, to shape stimulus-induced cytosolic Ca(2+) elevations. Recen...

  18. Structural basis for proton conduction and inhibition by the influenza M2 protein

    PubMed Central

    Hong, Mei; DeGrado, William F

    2012-01-01

    The influenza M2 protein forms an acid-activated and drug-sensitive proton channel in the virus envelope that is important for the virus lifecycle. The functional properties and high-resolution structures of this proton channel have been extensively studied to understand the mechanisms of proton conduction and drug inhibition. We review biochemical and electrophysiological studies of M2 and discuss how high-resolution structures have transformed our understanding of this proton channel. Comparison of structures obtained in different membrane-mimetic solvents and under different pH using X-ray crystallography, solution NMR, and solid-state NMR spectroscopy revealed how the M2 structure depends on the environment and showed that the pharmacologically relevant drug-binding site lies in the transmembrane (TM) pore. Competing models of proton conduction have been evaluated using biochemical experiments, high-resolution structural methods, and computational modeling. These results are converging to a model in which a histidine residue in the TM domain mediates proton relay with water, aided by microsecond conformational dynamics of the imidazole ring. These mechanistic insights are guiding the design of new inhibitors that target drug-resistant M2 variants and may be relevant for other proton channels. PMID:23001990

  19. A Proton-Cyclotron Wave Storm Generated by Unstable Proton Distribution Functions in the Solar Wind

    NASA Technical Reports Server (NTRS)

    Wicks, R. T.; Alexander, R. L.; Stevens, M.; Wilson, L. B., III; Moya, P. S.; Vinas, A.; Jian, L. K.; Roberts, D. A.; O’Modhrain, S.; Gilbert, J. A.; Zurbuchen, T. H.

    2016-01-01

    We use audification of 0.092 seconds cadence magnetometer data from the Wind spacecraft to identify waves with amplitudes greater than 0.1 nanoteslas near the ion gyrofrequency (approximately 0.1 hertz) with duration longer than 1 hour during 2008. We present one of the most common types of event for a case study and find it to be a proton-cyclotron wave storm, coinciding with highly radial magnetic field and a suprathermal proton beam close in density to the core distribution itself. Using linear Vlasov analysis, we conclude that the long-duration, large-amplitude waves are generated by the instability of the proton distribution function. The origin of the beam is unknown, but the radial field period is found in the trailing edge of a fast solar wind stream and resembles other events thought to be caused by magnetic field footpoint motion or interchange reconnection between coronal holes and closed field lines in the corona.

  20. A Proton-cyclotron Wave Storm Generated by Unstable Proton Distribution Functions in the Solar Wind

    NASA Astrophysics Data System (ADS)

    Wicks, R. T.; Alexander, R. L.; Stevens, M.; Wilson, L. B., III; Moya, P. S.; Viñas, A.; Jian, L. K.; Roberts, D. A.; O'Modhrain, S.; Gilbert, J. A.; Zurbuchen, T. H.

    2016-03-01

    We use audification of 0.092 s cadence magnetometer data from the Wind spacecraft to identify waves with amplitudes \\gt 0.1 nT near the ion gyrofrequency (˜0.1 Hz) with duration longer than 1 hr during 2008. We present one of the most common types of event for a case study and find it to be a proton-cyclotron wave storm, coinciding with highly radial magnetic field and a suprathermal proton beam close in density to the core distribution itself. Using linear Vlasov analysis, we conclude that the long-duration, large-amplitude waves are generated by the instability of the proton distribution function. The origin of the beam is unknown, but the radial field period is found in the trailing edge of a fast solar wind stream and resembles other events thought to be caused by magnetic field footpoint motion or interchange reconnection between coronal holes and closed field lines in the corona.

  1. Structure of fully protonated proteins by proton-detected magic-angle spinning NMR.

    PubMed

    Andreas, Loren B; Jaudzems, Kristaps; Stanek, Jan; Lalli, Daniela; Bertarello, Andrea; Le Marchand, Tanguy; Cala-De Paepe, Diane; Kotelovica, Svetlana; Akopjana, Inara; Knott, Benno; Wegner, Sebastian; Engelke, Frank; Lesage, Anne; Emsley, Lyndon; Tars, Kaspars; Herrmann, Torsten; Pintacuda, Guido

    2016-08-16

    Protein structure determination by proton-detected magic-angle spinning (MAS) NMR has focused on highly deuterated samples, in which only a small number of protons are introduced and observation of signals from side chains is extremely limited. Here, we show in two fully protonated proteins that, at 100-kHz MAS and above, spectral resolution is high enough to detect resolved correlations from amide and side-chain protons of all residue types, and to reliably measure a dense network of (1)H-(1)H proximities that define a protein structure. The high data quality allowed the correct identification of internuclear distance restraints encoded in 3D spectra with automated data analysis, resulting in accurate, unbiased, and fast structure determination. Additionally, we find that narrower proton resonance lines, longer coherence lifetimes, and improved magnetization transfer offset the reduced sample size at 100-kHz spinning and above. Less than 2 weeks of experiment time and a single 0.5-mg sample was sufficient for the acquisition of all data necessary for backbone and side-chain resonance assignment and unsupervised structure determination. We expect the technique to pave the way for atomic-resolution structure analysis applicable to a wide range of proteins. PMID:27489348

  2. Nanoparticles of mesoporous SO3H-functionalized Si-MCM-41 with superior proton conductivity.

    PubMed

    Marschall, Roland; Bannat, Inga; Feldhoff, Armin; Wang, Lianzhou; Lu, Gao Qing Max; Wark, Michael

    2009-04-01

    Nanometer-sized mesoporous silica particles of around 100-nm diameter functionalized with a large amount of sulfonic acid groups are prepared using a simple and fast in situ co-condensation procedure. A highly ordered hexagonal pore structure is established by applying a pre-hydrolysis step in a high-dilution synthesis approach, followed by adding the functionalization agent to the reaction mixture. The high-dilution approach is advantageous for the in situ functionalization since no secondary reagents for an effective particle and framework formation are needed. Structural data are determined via electron microscopy, nitrogen adsorption, and X-ray diffraction, proton conductivity values of the functionalized samples are measured via impedance spectroscopy. The obtained mesoporous SO(3)H-MCM-41 nanoparticles demonstrate superior proton conductivity than their equally loaded micrometer-sized counterparts, up to 5 x 10(-2) S cm(-1). The mesoporosity of the particles turns out to be very important for effective proton transport since non-porous silica nanoparticles exhibit worse efficient proton transport, and the obtained particle size dependence might open up a new route in rational design of highly proton conductive materials. PMID:19226596

  3. Inverse structure functions

    SciTech Connect

    Pearson, Bruce R.; Water, Willem van de

    2005-03-01

    While the ordinary structure function in turbulence is concerned with the statistical moments of the velocity increment {delta}u measured over a distance r, the inverse structure function is related to the distance r where the turbulent velocity exits the interval {delta}u. We study inverse structure functions of wind-tunnel turbulence which covers a range of Reynolds numbers Re{sub {lambda}}=400-1100. We test a recently proposed relation between the scaling exponents of the ordinary structure functions and those of the inverse structure functions [S. Roux and M. H. Jensen, Phys. Rev. E 69, 16309 (2004)]. The relatively large range of Reynolds numbers in our experiment also enables us to address the scaling with Reynolds number that is expected to highlight the intermediate dissipative range. While we firmly establish the (relative) scaling of inverse structure functions, our experimental results fail both predictions. Therefore, the question of the significance of inverse structure functions remains open.

  4. Measurements of the Q{sup 2}-Dependence of the Proton and Neutron Spin Structure Functions g{sub 1}{sup p} and g{sub 1}{sup n}

    SciTech Connect

    Perry Anthony; R.G. Arnold; Todd Averett; H.R. Band; M.C. Berisso; H. Borel; Peter Bosted; Stephen Bueltmann; M. Buenerd; T. Chupp; Steve Churchwell; G.R. Court; Donald Crabb; Donal Day; Piotr Decowski; P. DePietro; Robin D. Erbacher; R. Erickson; A. Feltham; Helene Fonvieille; Emil Frlez; R. Gearhart; V. Ghazikhanian; Javier Gomez; Keith Griffioen; C. Harris; M.A. Houlden; Emlyn Hughes; Charles Hyde-wright; G. Igo; Sebastien Incerti; John Jensen; J.R. Johnson; Paul King; Yu.G. Kolomensky; Sebastian Kuhn; Richard Lindgren; R.M. Lombard-Nelsen; Jacques Marroncle; James Mccarthy; Paul Mckee; Werner Meyer; Gregory Mitchell; Joseph Mitchell; Michael Olson; Seppo Penttila; Gerald Peterson; Gerassimos Petratos; R. Pitthan; Dinko Pocanic; R. Prepost; C. Prescott; Liming Qin; Brian Raue; D. Reyna; L.S. Rochester; Stephen Rock; Oscar Rondon-aramayo; Franck Sabatie; Ingo Sick; Tim Smith; Lee Sorrell; F. Staley; S. St. Lorant; L.M. Stuart; Z. Szalata; Y. Terrien; William Tobias; Luminita Todor; T. Toole; S. Trentalange; D. Walz; Robert Welsh; Frank Wesselmann; T.R. Wright; C.C. Young; Markus Zeier; Hong Guo Zhu; Benedikt Zihlmann

    2000-11-09

    The structure functions g{sub 1}{sup p} and g{sub 1}{sup n} have been measured over the range 0.014 < x < 0.9 and 1 < Q{sup 2} < 40 GeV{sup 2} using deep-inelastic scattering of 48 GeV longitudinally polarized electrons from polarized protons and deuterons. We find that the Q{sup 2} dependence of g{sub 1}{sup p} (g{sub 1}{sup n}) at fixed x is very similar to that of the spin-averaged structure function F{sub 1}{sup p} (F{sub 1}{sup n}). From a NLO QCD fit to all available data we find {Gamma}{sub 1}{sup p} - {Gamma}{sub 1}{sup n} = 0.176 {+-} 0.003 {+-} 0.007 at Q{sup 2} = 5 GeV{sup 2}, in agreement with the Bjorken sum rule prediction of 0.182 {+-} 0.005.

  5. Jet fragmentation functions in proton-proton collisions using soft-collinear effective theory

    NASA Astrophysics Data System (ADS)

    Chien, Yang-Ting; Kang, Zhong-Bo; Ringer, Felix; Vitev, Ivan; Xing, Hongxi

    2016-05-01

    The jet fragmentation function describes the longitudinal momentum distribution of hadrons inside a reconstructed jet. We study the jet fragmentation function in proton-proton collisions in the framework of soft-collinear effective theory (SCET). We find that, up to power corrections, the jet fragmentation function can be expressed as the ratio of the fragmenting jet function and the unmeasured jet function. Using renormalization group techniques, we are able to resum large logarithms of jet radii R in the perturbative expansion of the cross section. We use our theoretical formalism to describe the jet fragmentation functions for light hadron and heavy meson production measured at the Large Hadron Collider (LHC). Our calculations agree very well with the experimental data for the light hadron production. On the other hand, although our calculations for the heavy meson production inside jets are consistent with the PYTHIA simulation, they fail to describe the LHC data. We find that the jet fragmentation function for heavy meson production is very sensitive to the gluon-to-heavy-meson fragmentation function.

  6. Structures of protonated methanol clusters and temperature effects.

    PubMed

    Fifen, Jean Jules; Nsangou, Mama; Dhaouadi, Zoubeida; Motapon, Ousmanou; Jaidane, Nejm-Eddine

    2013-05-14

    The accurate evaluation of pKa's, or solvation energies of the proton in methanol at a given temperature is subject to the determination of the most favored structures of various isomers of protonated (H(+)(MeOH)n) and neutral ((MeOH)n) methanol clusters in the gas phase and in methanol at that temperature. Solvation energies of the proton in a given medium, at a given temperature may help in the determination of proton affinities and proton dissociation energies related to the deprotonation process in that medium and at that temperature. pKa's are related to numerous properties of drugs. In this work, we were interested in the determination of the most favored structures of various isomers of protonated methanol clusters in the gas phase and in methanol, at a given temperature. For this aim, the M062X/6-31++G(d,p) and B3LYP/6-31++G(d,p) levels of theory were used to perform geometries optimizations and frequency calculations on various isomers of (H(+)(MeOH)n) in both phases. Thermal effects were retrieved using our homemade FORTRAN code. Thus, we accessed the relative populations of various isomers of protonated methanol clusters, in both phases for temperatures ranging from 0 to 400 K. As results, in the gas phase, linear structures are entropically more favorable at high temperatures, while more compact ones are energetically more favorable at lower temperatures. The trend is somewhat different when bulk effects are taken into account. At high temperatures, the linear structure only dominates the population for n ≤ 6, while it is dominated by the cyclic structure for larger cluster sizes. At lower temperatures, compact structures still dominate the population, but with an order different from the one established in the gas phase. Hence, temperature effects dominate solvent effects in small cluster sizes (n ≤ 6), while the reverse trend is noted for larger cluster sizes. PMID:23676038

  7. Structure functions for light nuclei

    SciTech Connect

    S.A. Kulagin, R. Petti

    2010-11-01

    We discuss the nuclear EMC effect with particular emphasis on recent data for light nuclei including 2H, 3He, 4He, 9Be, 12C and 14N. In order to verify the consistency of available data, we calculate the \\chi^2 deviation between different data sets. We find a good agreement between the results from the NMC, SLAC E139, and HERMES experiments. However, our analysis indicates an overall normalization offset of about 2% in the data from the recent JLab E03-103 experiment with respect to previous data for nuclei heavier than 3He. We also discuss the extraction of the neutron/proton structure function ratio F2n/F2p from the nuclear ratios 3He/2H and 2H/1H. Our analysis shows that the E03-103 data on 3He/2H require a renormalization of about 3% in order to be consistent with the F2n/F2p ratio obtained from the NMC experiment. After such a renormalization, the 3He data from the E03-103 data and HERMES experiments are in a good agreement. Finally, we present a detailed comparison between data and model calculations, which include a description of the nuclear binding, Fermi motion and off-shell corrections to the structure functions of bound proton and neutron, as well as the nuclear pion and shadowing corrections. Overall, a good agreement with the available data for all nuclei is obtained.

  8. ``PROTON Sponges": a Rigid Organic Scaffold to Reveal the Quantum Structure of the Intramolecular Proton Bond

    NASA Astrophysics Data System (ADS)

    Deblase, Andrew F.; Johnson, Mark A.; Scerba, Michael T.; Bloom, Steven; Lectka, Thomas; Dudding, Travis

    2012-06-01

    Spectroscopic analysis of systems containing charged hydrogen bonds (e.g. the Zundel ion, {H}5{O}2+) in a vibrationally cold regime is useful in decongesting numerous anharmonic features common to room temperature measurements.[Roscioli, J. R.; et. al. Science 2007] This approach has been extended to conjugate acids of the ``Proton Sponge" family of organic compounds, which contain strong intramolecular hydrogen bonds between proton donor (D) and acceptor (A) groups at the 1- and 8-positions. By performing {H}_2/{D}_2 vibrational predissociation spectroscopy on cryogenically cooled ions, we explore how the proximity and spatial orientation of D and A moieties relates to the spectroscopic signature of the shared proton. In the cases studied ({D = Me2N-H+; A = OH, O(C=O)Ph}), we observe strong anharmonic couplings between the shared proton and dark states that persist at these cryogenic temperatures. This leads to intense NH stretching features throughout the nominal CH stretching region (2800-3000 {cm}-1). Isotopic substitution has verified that the oscillator strength of these broad features is driven by NH stretching. Furthermore, the study of A = O(C=O)Ph has provided a spectroscopic snapshot of the shared proton at work as an active catalytic moiety fostering ester hydrolysis by first order acylium fission ({AAC1}). This is apparent by the high frequency carbonyl stretch at 1792 {cm}-1, which is a consequence of the strong hydrogen bond to the ether-ester oxygen atom. Thus, these ``Proton Sponges" are useful model systems that unearth the quantum structure and reactivity of shared proton interactions in organic compounds.

  9. Insight into proton transfer in phosphotungstic acid functionalized mesoporous silica-based proton exchange membrane fuel cells.

    PubMed

    Zhou, Yuhua; Yang, Jing; Su, Haibin; Zeng, Jie; Jiang, San Ping; Goddard, William A

    2014-04-01

    We have developed for fuel cells a novel proton exchange membrane (PEM) using inorganic phosphotungstic acid (HPW) as proton carrier and mesoporous silica as matrix (HPW-meso-silica) . The proton conductivity measured by electrochemical impedance spectroscopy is 0.11 S cm(-1) at 90 °C and 100% relative humidity (RH) with a low activation energy of ∼14 kJ mol(-1). In order to determine the energetics associated with proton migration within the HPW-meso-silica PEM and to determine the mechanism of proton hopping, we report density functional theory (DFT) calculations using the generalized gradient approximation (GGA). These DFT calculations revealed that the proton transfer process involves both intramolecular and intermolecular proton transfer pathways. When the adjacent HPWs are close (less than 17.0 Å apart), the calculated activation energy for intramolecular proton transfer within a HPW molecule is higher (29.1-18.8 kJ/mol) than the barrier for intermolecular proton transfer along the hydrogen bond. We find that the overall barrier for proton movement within the HPW-meso-silica membranes is determined by the intramolecular proton transfer pathway, which explains why the proton conductivity remains unchanged when the weight percentage of HPW on meso-silica is above 67 wt %. In contrast, the activation energy of proton transfer on a clean SiO2 (111) surface is computed to be as high as ∼40 kJ mol(-1), confirming the very low proton conductivity on clean silica surfaces observed experimentally. PMID:24628538

  10. Molecular structures and protonation state of 2-Mercaptopyridine in aqueous solution

    NASA Astrophysics Data System (ADS)

    Eckert, S.; Miedema, P. S.; Quevedo, W.; O'Cinneide, B.; Fondell, M.; Beye, M.; Pietzsch, A.; Ross, M.; Khalil, M.; Föhlisch, A.

    2016-03-01

    The speciation of 2-Mercaptopyridine in aqueous solution has been investigated with nitrogen 1s Near Edge X-ray Absorption Fine Structure spectroscopy and time dependent Density Functional Theory. The prevalence of distinct species as a function of the solvent basicity is established. No indications of dimerization towards high concentrations are found. The determination of different molecular structures of 2-Mercaptopyridine in aqueous solution is put into the context of proton-transfer in keto-enol and thione-thiol tautomerisms.

  11. The QCD Analysis Of The World Data On Structure Functions g{sub 1}{sup p,d,n} For Proton, Deuteron And Neutron

    SciTech Connect

    Savin, I. A.

    2007-06-13

    The fits of all published data on g1, including the new COMPASS measurements of g{sub 1}{sup d}(x,Q{sup 2}), have been performed by using two different QCD evolution formalisms in the next-to-leading-order (NLO) approximation. In both methods we obtain two solutions for fitted parameters of the parton distribution functions (PDFs), one with {delta}G>0 and the other - with {delta}G<0, where {delta}G is the first moment of the polarized gluon distribution in nucleon.

  12. Possibility to Deduce the Emission Time Sequence of Neutrons and Protons from the Neutron-Proton Correlation Function

    SciTech Connect

    Ghetti, R.; Helgesson, J.; Colonna, N.; Jakobsson, B.; Anzalone, A.; Bellini, V.; Carlen, L.; Cavallaro, S.; Celano, L.; De Filippo, E.

    2001-09-03

    Experimental information has been derived from the neutron-proton correlation function in order to deduce the time sequence of neutrons and protons emitted at 45{sup o} in the E/A=45 MeV {sup 58}Ni+{sup 27}Al reaction.

  13. Ion-molecule reactions for mass spectrometric identification of functional groups in protonated oxygen-containing monofunctional compounds.

    PubMed

    Watkins, Michael A; Price, Jason M; Winger, Brian E; Kenttämaa, Hilkka I

    2004-02-15

    Protonated oxygen-containing monofunctional compounds react with selected methoxyborane reagents by proton transfer followed by nucleophilic substitution of methanol at the boron atom in a Fourier transform ion cyclotron resonance mass spectrometer. The derivatized oxygen functionality can be identified by H/D exchange, collision-activated dissociation, or both. This information on the identity of the functionalities in the analyte, in conjunction with molecular formula information obtained from exact mass measurements on either the protonated or derivatized analyte, facilitates structure elucidation of unknown organic compounds in a mass spectrometer. PMID:14961727

  14. Structure and function of mitochondrial complex I.

    PubMed

    Wirth, Christophe; Brandt, Ulrich; Hunte, Carola; Zickermann, Volker

    2016-07-01

    Proton-pumping NADH:ubiquinone oxidoreductase (complex I) is the largest and most complicated enzyme of the respiratory chain. Fourteen central subunits represent the minimal form of complex I and can be assigned to functional modules for NADH oxidation, ubiquinone reduction, and proton pumping. In addition, the mitochondrial enzyme comprises some 30 accessory subunits surrounding the central subunits that are not directly associated with energy conservation. Complex I is known to release deleterious oxygen radicals (ROS) and its dysfunction has been linked to a number of hereditary and degenerative diseases. We here review recent progress in structure determination, and in understanding the role of accessory subunits and functional analysis of mitochondrial complex I. For the central subunits, structures provide insight into the arrangement of functional modules including the substrate binding sites, redox-centers and putative proton channels and pump sites. Only for two of the accessory subunits, detailed structures are available. Nevertheless, many of them could be localized in the overall structure of complex I, but most of these assignments have to be considered tentative. Strikingly, redox reactions and proton pumping machinery are spatially completely separated and the site of reduction for the hydrophobic substrate ubiquinone is found deeply buried in the hydrophilic domain of the complex. The X-ray structure of complex I from Yarrowia lipolytica provides clues supporting the previously proposed two-state stabilization change mechanism, in which ubiquinone redox chemistry induces conformational states and thereby drives proton pumping. The same structural rearrangements may explain the active/deactive transition of complex I implying an integrated mechanistic model for energy conversion and regulation. This article is part of a Special Issue entitled Respiratory complex I, edited by Volker Zickermann and Ulrich Brandt. PMID:26921811

  15. Features of MotA proton channel structure revealed by tryptophan-scanning mutagenesis.

    PubMed Central

    Sharp, L L; Zhou, J; Blair, D F

    1995-01-01

    The MotA protein of Escherichia coli is a component of the flagellar motors that functions in transmembrane proton conduction. Here, we report several features of MotA structure revealed by use of a mutagenesis-based approach. Single tryptophan residues were introduced at many positions within the four hydrophobic segments of MotA, and the effects on function were measured. Function was disrupted according to a periodic pattern that implies that the membrane-spanning segments are alpha-helices and that identifies the lipid-facing parts of each helix. The results support a hypothesis for MotA structure and mechanism in which water molecules form most of the proton-conducting pathway. The success of this approach in studying MotA suggests that it could be useful in structure-function studies of other integral membrane proteins. Images Fig. 1 PMID:7644518

  16. Tests of proton structure functions using leptons at CDF and D0: W charge asymmetry and Drell-Yan production. Version 1.0

    SciTech Connect

    Barbaro, P. de

    1995-06-13

    High statistics W charge asymmetry measurements at the Tevatron {bar p}p collider significantly constrain the u and d quark distributions, and specifically the slope of the d(x)/u(x) in the x range 0.007 to 0.27. The authors present measurements of lepton charge asymmetry as a function of lepton rapidity, A(y{sub l}) at {radical}s = 1.8 TeV for {vert_bar}y{sub l}{vert_bar} < 2.0, for the W decays to electrons and muons recorded by the CDF detector during the 1992-93 run ({approx} 20 pb{sup {minus}1}), and the first {approx} 50 pb{sup {minus}1} of data from the 1994-95 run. These precise data make possible further discrimination between sets of modern parton distributions. In particular it is found that the most recent parton distributions, which included the CDF 1992-93 W asymmetry data in their fits (MRSA, CTEQ3M and GRV94) are still in good agreement with the more precise data from the 1994-95 run. W charge asymmetry results from D0 based on {approx} 6.5 pb{sup {minus}1} data from 1992-1993 run and {approx} 29.7 pb{sup {minus}1} data from 1994-1995 run, using the W decays to muons, are also presented and are found to be consistent with CDF results. In addition, the authors present preliminary measurement of the Drell-Yan cross-section by CDF using a dielectron sample collected during the 1993-94 run ({approx} 20 pb{sup {minus}1}) and a high mass dimuon sample from the combined 1993-94 and 1994-95 runs ({approx} 70 pb{sup {minus}1}). The measurement is in good agreement with predictions using the most recent PDFs in a dilepton mass range between 11 and 350 GeV/c{sup 2}.

  17. Infrared Structural Biology: Detect Functionally Important Structural Motions of Proteins

    NASA Astrophysics Data System (ADS)

    Xie, Aihua

    Proteins are dynamic. Lack of dynamic structures of proteins hampers our understanding of protein functions. Infrared structural biology (IRSB) is an emerging technology. There are several advantages of IRSB for mechanistic studies of proteins: (1) its excellent dynamic range (detecting structural motions from picoseconds to >= seconds); (2) its high structural sensitivity (detect tiny but functionally important structural motions such as proton transfer and changes in hydrogen bonding interaction); (3) its ability to detect different structural motions simultaneously. Successful development of infrared structural biology demands not only new experimental techniques (from infrared technologies to chemical synthesis and cell biology), but also new data processing (how to translate infrared signals into quantitative structural information of proteins). These topics will be discussed as well as examples of how to use IRSB to study structure-function relationship of proteins. This work was supported by NSF DBI1338097 and OCAST HR10-078.

  18. The Neutron Structure Function

    NASA Astrophysics Data System (ADS)

    Holt, Roy

    2013-10-01

    Knowledge of the neutron structure function is important for testing models of the nucleon, for a complete understanding of deep inelastic scattering (DIS) from nuclei, and for high energy experiments. As there exist no free neutron targets, neutron structure functions have been determined from deep inelastic scattering from the deuteron. Unfortunately, the short-range part of the deuteron wave function becomes important in extracting the neutron structure function at very high Bjorken x. New methods have been devised for Jefferson Lab experiments to mitigate this problem. The BONUS experiment involves tagging spectator neutrons in the deuteron, while the MARATHON experiment minimizes nuclear structure effects by a comparison of DIS from 3H and 3He. A summary of the status and future plans will be presented. This work supported by the U. S. Department of Energy, Office of Nuclear Physics, under contract DE-AC02-06CH11357.

  19. Structure function monitor

    SciTech Connect

    McGraw, John T.; Zimmer, Peter C.; Ackermann, Mark R.

    2012-01-24

    Methods and apparatus for a structure function monitor provide for generation of parameters characterizing a refractive medium. In an embodiment, a structure function monitor acquires images of a pupil plane and an image plane and, from these images, retrieves the phase over an aperture, unwraps the retrieved phase, and analyzes the unwrapped retrieved phase. In an embodiment, analysis yields atmospheric parameters measured at spatial scales from zero to the diameter of a telescope used to collect light from a source.

  20. Crystallographic structure of xanthorhodopsin, the light-driven proton pump with a dual chromophore

    PubMed Central

    Luecke, Hartmut; Schobert, Brigitte; Stagno, Jason; Imasheva, Eleonora S.; Wang, Jennifer M.; Balashov, Sergei P.; Lanyi, Janos K.

    2008-01-01

    Homologous to bacteriorhodopsin and even more to proteorhodopsin, xanthorhodopsin is a light-driven proton pump that, in addition to retinal, contains a noncovalently bound carotenoid with a function of a light-harvesting antenna. We determined the structure of this eubacterial membrane protein–carotenoid complex by X-ray diffraction, to 1.9-Å resolution. Although it contains 7 transmembrane helices like bacteriorhodopsin and archaerhodopsin, the structure of xanthorhodopsin is considerably different from the 2 archaeal proteins. The crystallographic model for this rhodopsin introduces structural motifs for proton transfer during the reaction cycle, particularly for proton release, that are dramatically different from those in other retinal-based transmembrane pumps. Further, it contains a histidine–aspartate complex for regulating the pKa of the primary proton acceptor not present in archaeal pumps but apparently conserved in eubacterial pumps. In addition to aiding elucidation of a more general proton transfer mechanism for light-driven energy transducers, the structure defines also the geometry of the carotenoid and the retinal. The close approach of the 2 polyenes at their ring ends explains why the efficiency of the excited-state energy transfer is as high as ≈45%, and the 46° angle between them suggests that the chromophore location is a compromise between optimal capture of light of all polarization angles and excited-state energy transfer. PMID:18922772

  1. Proton-proton intensity interferometry: Space-time structure of the emitting zone in Ni+Ni collisions

    SciTech Connect

    Korolija, M.; Cindro, N.; Shapira, D.

    1995-12-31

    A brief description is given of the Hanbury-Brown-Twiss effect method for determining the space-time structure of the proton-emitting source in a nucleus-nucleus collision. In this context a measurement of exclusive p-p correlations from {sup 58}Ni+{sup 58}Ni at 850 MeV is analyzed. The data served to study the directional dependence of the p-p correlation function and, for the first time, extract separately the source size and the particle-emission time.

  2. Structure functions for light nuclei

    SciTech Connect

    Kulagin, S. A.; Petti, R.

    2010-11-15

    We discuss the nuclear EMC effect with particular emphasis on recent data for light nuclei including {sup 2}H, {sup 3}He, {sup 4}He, {sup 9}Be, {sup 12}C, and {sup 14}N. In order to verify the consistency of available data, we calculate the {chi}{sup 2} deviation between different data sets. We find a good agreement between the results from the NMC, SLAC E139, and HERMES experiments. However, our analysis indicates an overall normalization offset of about 2% in the data from the recent JLab E03-103 experiment with respect to previous data for nuclei heavier than {sup 3}He. We also discuss the extraction of the neutron/proton structure function ratio F{sub 2}{sup n}/F{sub 2}{sup p} from the nuclear ratios {sup 3}He/{sup 2}H and {sup 2}H/{sup 1}H. Our analysis shows that the E03-103 data on {sup 3}He/{sup 2}H require a renormalization of about 3% in order to be consistent with the F{sub 2}{sup n}/F{sub 2}{sup p} ratio obtained from the NMC experiment. After such a renormalization, the {sup 3}He data from the E03-103 and HERMES experiments are in a good agreement. Finally, we present a detailed comparison between data and model calculations, which include a description of the nuclear binding, Fermi motion, and off-shell corrections to the structure functions of bound proton and neutron, as well as the nuclear pion and shadowing corrections. Overall, a good agreement with the available data for all nuclei is obtained.

  3. Anhydrous phosphoric Acid functionalized sintered mesoporous silica nanocomposite proton exchange membranes for fuel cells.

    PubMed

    Zeng, Jie; He, Beibei; Lamb, Krystina; De Marco, Roland; Shen, Pei Kang; Jiang, San Ping

    2013-11-13

    A novel inorganic proton exchange membrane based on phosphoric acid (PA)-functionalized sintered mesoporous silica, PA-meso-silica, has been developed and investigated. After sintering at 650 °C, the meso-silica powder forms a dense membrane with a robust and ordered mesoporous structure, which is critical for retention of PA and water within the porous material. The PA-meso-silica membrane achieved a high proton conductivity of 5 × 10(-3) to 5 × 10(-2) S cm(-1) in a temperature range of 80-220 °C, which is between 1 and 2 orders of magnitudes higher than a typical membrane Nafion 117 or polybenzimidazole (PBI)/PA in the absence of external humidification. Furthermore, the PA-meso-silica membranes exhibited good chemical stability along with high performance at elevated temperatures, producing a peak power density of 632 mW cm(-2) using a H2 fuel at 190 °C in the absence of external humidification. The high membrane proton conductivity and excellent fuel cell performance demonstrate the utility of PA-meso-silica as a new class of inorganic proton exchange membranes for use in the high-temperature proton exchange membrane fuel cells (PEMFCs). PMID:24125494

  4. Proton affinity determinations and proton-bound dimer structure indications in C2 to C15, (alpha),(omega)-alkyldiamines

    NASA Technical Reports Server (NTRS)

    Karpas, Z.; Harden, C. S.; Smith, P. B. W.

    1995-01-01

    The 'kinetic method' was used to determine the proton affinity (PA) of a,coalkyldiamines from collision induced dissociation (CID) studies of protonated heterodimers. These PA values were consistently lower than those reported in the proton affinity scale. The apparent discrepancy was rationalized in terms of differences in the conformation of the protonated diamine monomers. The minimum energy species, formed by equilibrium proton transfer processes, have a cyclic conformation and the ion charge is shared by both amino-groups which are bridged by the proton. On the other hand, the species formed through dissociation of protonated dimers have a linear structure and the charge is localized on one of the amino-groups. Thus, the difference in the PA values obtained by both methods is a measure of the additional stability acquired by the protonated diamines through cyclization and charge delocalization. The major collision dissociation pathway of the protonated diamine monomers involved elimination of an ammonia moiety. Other reactions observed included loss of the second amino-group and several other bond cleavages. CID of the protonated dimers involved primarily formation of a protonated monomer through cleavage of the weaker hydrogen bond and subsequently loss of ammonia at higher collision energies. As observed from the CID studies, doubly charged ions were also formed from the diamines under conditions of the electrospray ionization.

  5. New results on proton structure from HERA

    NASA Astrophysics Data System (ADS)

    Raičević, Nataša

    2016-03-01

    In this paper we show the new set of parton distribution functions (PDFs) determined using new combined H1 and ZEUS data on neutral and charged current inclusive cross sections from all running periods (1994-2007). The combined data are used as the sole input to NLO and NNLO QCD analyses. The new set of PDFs is termed as HERAPDF2.0. Also we show an extended QCD analysis at NLO including the combined data on jet and charm production which enables the simultaneous determination of PDFs (HERAPDF2.0Jets) and the strong coupling constant from HERA data alone.

  6. Outcomes of Proton Therapy for Patients With Functional Pituitary Adenomas

    SciTech Connect

    Wattson, Daniel A.; Tanguturi, Shyam K.; Spiegel, Daphna Y.; Niemierko, Andrzej; Biller, Beverly M.K.; Nachtigall, Lisa B.; Bussière, Marc R.; Swearingen, Brooke; Chapman, Paul H.; Loeffler, Jay S.; Shih, Helen A.

    2014-11-01

    Purpose/Objective(s): This study evaluated the efficacy and toxicity of proton therapy for functional pituitary adenomas (FPAs). Methods and Materials: We analyzed 165 patients with FPAs who were treated at a single institution with proton therapy between 1992 and 2012 and had at least 6 months of follow-up. All but 3 patients underwent prior resection, and 14 received prior photon irradiation. Proton stereotactic radiosurgery was used for 92% of patients, with a median dose of 20 Gy(RBE). The remainder received fractionated stereotactic proton therapy. Time to biochemical complete response (CR, defined as ≥3 months of normal laboratory values with no medical treatment), local control, and adverse effects are reported. Results: With a median follow-up time of 4.3 years (range, 0.5-20.6 years) for 144 evaluable patients, the actuarial 3-year CR rate and the median time to CR were 54% and 32 months among 74 patients with Cushing disease (CD), 63% and 27 months among 8 patients with Nelson syndrome (NS), 26% and 62 months among 50 patients with acromegaly, and 22% and 60 months among 9 patients with prolactinomas, respectively. One of 3 patients with thyroid stimulating hormone—secreting tumors achieved CR. Actuarial time to CR was significantly shorter for corticotroph FPAs (CD/NS) compared with other subtypes (P=.001). At a median imaging follow-up time of 43 months, tumor control was 98% among 140 patients. The actuarial 3-year and 5-year rates of development of new hypopituitarism were 45% and 62%, and the median time to deficiency was 40 months. Larger radiosurgery target volume as a continuous variable was a significant predictor of hypopituitarism (adjusted hazard ratio 1.3, P=.004). Four patients had new-onset postradiosurgery seizures suspected to be related to generously defined target volumes. There were no radiation-induced tumors. Conclusions: Proton irradiation is an effective treatment for FPAs, and hypopituitarism remains the primary

  7. Structural characteristics of hydrated protons in the conductive channels: effects of confinement and fluorination studied by molecular dynamics simulation.

    PubMed

    Zhang, Ning; Song, Yuechun; Ruan, Xuehua; Yan, Xiaoming; Liu, Zhao; Shen, Zhuanglin; Wu, Xuemei; He, Gaohong

    2016-09-21

    The relationship between the proton conductive channel and the hydrated proton structure is of significant importance for understanding the deformed hydrogen bonding network of the confined protons which matches the nanochannel. In general, the structure of hydrated protons in the nanochannel of the proton exchange membrane is affected by several factors. To investigate the independent effect of each factor, it is necessary to eliminate the interference of other factors. In this paper, a one-dimensional carbon nanotube decorated with fluorine was built to investigate the independent effects of nanoscale confinement and fluorination on the structural properties of hydrated protons in the nanochannel using classical molecular dynamics simulation. In order to characterize the structure of hydrated protons confined in the channel, the hydrogen bonding interaction between water and the hydrated protons has been studied according to suitable hydrogen bond criteria. The hydrogen bond criteria were proposed based on the radial distribution function, angle distribution and pair-potential energy distribution. It was found that fluorination leads to an ordered hydrogen bonding structure of the hydrated protons near the channel surface, and confinement weakens the formation of the bifurcated hydrogen bonds in the radial direction. Besides, fluorination lowers the free energy barrier of hydronium along the nanochannel, but slightly increases the barrier for water. This leads to disintegration of the sequential hydrogen bond network in the fluorinated CNTs with small size. In the fluorinated CNTs with large diameter, the lower degree of confinement produces a spiral-like sequential hydrogen bond network with few bifurcated hydrogen bonds in the central region. This structure might promote unidirectional proton transfer along the channel without random movement. This study provides the cooperative effect of confinement dimension and fluorination on the structure and hydrogen

  8. Polarized and Unpolarized Structure Functions in the Valon Model

    NASA Astrophysics Data System (ADS)

    Arash, Firooz

    2006-02-01

    Hadrons are considered as the bound states of their structureful constituents, the Valons. The valon structure is calculated perturbatively in QCD; which is universal and independent of the hosting hadron. This structure is used to calculate Proton and pion structure functions. For the case of polarized structure function, the valon representation, not only gives all the available data on gp,n,d1, but also requires a sizable orbital angular momentum associated with the partonic structure of the valon.

  9. Surface, structural and tensile properties of proton beam irradiated zirconium

    NASA Astrophysics Data System (ADS)

    Rafique, Mohsin; Chae, San; Kim, Yong-Soo

    2016-02-01

    This paper reports the surface, structural and tensile properties of proton beam irradiated pure zirconium (99.8%). The Zr samples were irradiated by 3.5 MeV protons using MC-50 cyclotron accelerator at different doses ranging from 1 × 1013 to 1 × 1016 protons/cm2. Both un-irradiated and irradiated samples were characterized using Field Emission Scanning Electron Microscope (FESEM), X-ray Diffraction (XRD) and Universal Testing Machine (UTM). The average surface roughness of the specimens was determined by using Nanotech WSxM 5.0 develop 7.0 software. The FESEM results revealed the formation of bubbles, cracks and black spots on the samples' surface at different doses whereas the XRD results indicated the presence of residual stresses in the irradiated specimens. Williamson-Hall analysis of the diffraction peaks was carried out to investigate changes in crystallite size and lattice strain in the irradiated specimens. The tensile properties such as the yield stress, ultimate tensile stress and percentage elongation exhibited a decreasing trend after irradiation in general, however, an inconsistent behavior was observed in their dependence on proton dose. The changes in tensile properties of Zr were associated with the production of radiation-induced defects including bubbles, cracks, precipitates and simultaneous recovery by the thermal energy generated with the increase of irradiation dose.

  10. Spin structure functions

    SciTech Connect

    Jian-ping Chen, Alexandre Deur, Sebastian Kuhn, Zein-eddine Meziani

    2011-06-01

    Spin-dependent observables have been a powerful tool to probe the internal structure of the nucleon and to understand the dynamics of the strong interaction. Experiments involving spin degrees of freedom have often brought out surprises and puzzles. The so-called "spin crisis" in the 1980s revealed the limitation of naive quark-parton models and led to intensive worldwide efforts, both experimental and theoretical, to understand the nucleon spin structure. With high intensity and high polarization of both the electron beam and targets, Jefferson Lab has the world's highest polarized luminosity and the best figure-of-merit for precision spin structure measurements. It has made a strong impact in this subfield of research. This chapter will highlight Jefferson Lab's unique contributions in the measurements of valence quark spin distributions, in the moments of spin structure functions at low to intermediate Q2, and in the transverse spin structure.

  11. On the electron to proton mass ratio and the proton structure

    NASA Astrophysics Data System (ADS)

    Trinhammer, Ole L.

    2013-05-01

    We derive an expression for the electron to nucleon mass ratio from a reinterpreted lattice gauge theory Hamiltonian to describe interior baryon dynamics. We use the classical electron radius as our fundamental length scale. Based on expansions on trigonometric Slater determinants for a neutral state, a specific numerical result is found to be less than three percent off the experimental value for the neutron. Via the exterior derivative on the Lie group configuration space u(3) we derive approximate parameter-free parton distribution functions that compare rather well with those for the u and d valence quarks of the proton.

  12. Characteristics of proton velocity distribution functions in the near-lunar wake from Chandrayaan-1/SWIM observations

    NASA Astrophysics Data System (ADS)

    Dhanya, M. B.; Bhardwaj, Anil; Futaana, Yoshifumi; Barabash, Stas; Alok, Abhinaw; Wieser, Martin; Holmström, Mats; Wurz, Peter

    2016-06-01

    Due to the high absorption of solar wind plasma on the lunar dayside, a large scale wake structure is formed downstream of the Moon. However, recent in-situ observations have revealed the presence of protons in the near-lunar wake (100 km to 200 km from the surface). The solar wind, either directly or after interaction with the lunar surface (including magnetic anomalies), is the source of these protons in the near-wake region. Using the entire data from the SWIM sensor of the SARA experiment onboard Chandrayaan-1, we analyzed the velocity distribution of the protons observed in the near-lunar wake. The average velocity distribution functions, computed in the solar wind rest frame, were further separated based on the angle between the upstream solar wind velocity and the IMF. Although the protons enter the wake parallel as well as perpendicular to the IMF, the velocity distribution were not identical for the different IMF orientations, indicating the control of IMF in the proton entry processes. Several proton populations were identified from the velocity distribution and their possible entry mechanism were inferred based on the characteristics of the velocity distribution. These entry mechanisms include (i) diffusion of solar wind protons into the wake along IMF, (ii) the solar wind protons with finite gyro-radii that are aided by the wake boundary electric field, (iii) solar wind protons with gyro-radii larger than lunar radii from the tail of the solar wind velocity distribution, and (iv) scattering of solar wind protons from the dayside lunar surface or from magnetic anomalies. In order to gain more insight into the entry mechanisms associated with different populations, backtracing is carried out for each of these populations. For most of the populations, the source of the protons obtained from backtracing is found to be in agreement with that inferred from the velocity distribution. There are few populations that could not be explained by the known mechanisms

  13. Proton beam writing of submicrometer structures at LIPSION

    NASA Astrophysics Data System (ADS)

    Menzel, F.; Spemann, D.; Petriconi, S.; Lenzner, J.; Butz, T.

    2007-07-01

    We report on the current status of proton beam writing (PBW) at LIPSION. At present, minimal feature sizes of 130 nm were obtained in SU-8. For this purpose 10 μm thick SU-8 was irradiated with 2.25 MeV protons under STIM conditions (˜1 fA) using a dedicated scan program. These structures have an aspect ratio of 77. However, artefacts from beam spot fluctuations and instabilities due to their large height are noticeable. Furthermore, Ni grids of different sizes and pitches were produced by electroplating. The corresponding templates were written in a negative resist called ma-N 440, which can be removed much more easily compared to SU-8 after the plating step and therefore offers the advantage of a large area Ni grow and a better control of the plating current density. This results in a higher quality concerning the homogeneity of the Ni-layer. In addition, an experimental setup for the electrochemical etching of silicon was constructed and Si structures were created by proton beam writing of Si, reaching minimal lateral dimensions of 1.2 μm.

  14. Systematic Structural Elucidation for the Protonated Form of Rare Earth Bis(porphyrinato) Double-Decker Complexes: Direct Structural Evidence of the Location of the Attached Proton.

    PubMed

    Yamashita, Ken-Ichi; Sakata, Naoya; Ogawa, Takuji

    2016-09-01

    Direct structural evidence of the presence and location of the attached proton in the protonated form of rare earth bis(porphyrinato) double-decker complexes is obtained from an X-ray diffraction study of single crystals for a series of protonated forms of bis(tetraphenylporphyrinato) complexes [M(III)(tpp)(tppH)] (M = Tb, Y, Sm, Nd, and La). When CHCl3 is used as a solvent for crystallization of the complexes, their nondisordered molecular structures are obtained and the attached proton is identified on one of the eight nitrogen atoms. Use of other solvents affords another type of crystal, in which the position of the proton is disordered and thus the molecular structure is averaged. La complex also affords the disordered average structure even when CHCl3 is used for crystallization. A variable-temperature diffraction study for the Tb complex reveals that the dynamics of the proton in the nondisordered crystal is restricted. PMID:27541189

  15. Spin Structure Functions from Electron Scattering

    SciTech Connect

    Seonho Choi

    2012-09-01

    The spin structure of the nucleon can play a key testing ground for Quantum Chromo-Dynamics (QCD) at wide kinematic ranges from smaller to large four momentum transfer Q{sup 2}. The pioneering experiments have confirmed several QCD sum rules at high Q{sup 2} where a perturbative picture holds. For a full understanding of QCD at various scales, various measurements were made at intermediate and small Q{sup 2} region and their interpretation would be a challenging task due to the non-perturbative nature. Jefferson Lab has been one of the major experimental facilities for the spin structure with its polarized electron beams and various polarized targets. A few QCD sum rules have been compared with the measured spin structure functions g{sub 1}(x, Q{sup 2}) and g{sub 2}(x, Q{sup 2}) at low Q{sup 2} and surprising results have been obtained for the spin polarizabilities, {gamma}{sub 0} and {delta}{sub LT} . As for the proton spin structure functions, the lack of data for g{sub 2}(x,Q{sup 2}) structure functions has been complemented with a new experiment at Jefferson Lab, SANE. The results from SANE will provide a better picture of the proton spin structure at a wide kinematic range in x and Q{sup 2}.

  16. Local conformational fluctuations can modulate the coupling between proton binding and global structural transitions in proteins

    PubMed Central

    Whitten, Steven T.; García-Moreno E., Bertrand; Hilser, Vincent J.

    2005-01-01

    Local conformational fluctuations in proteins can affect the coupling between ligand binding and global structural transitions. This finding was established by monitoring quantitatively how the population distribution in the ensemble of microstates of staphylococcal nuclease was affected by proton binding. Analysis of acid unfolding and proton-binding data with an ensemble-based model suggests that local fluctuations: (i) can be effective modulators of ligand-binding affinities, (ii) are important determinants of the cooperativity of ligand-driven global structural transitions, and (iii) are well represented thermodynamically as local unfolding processes. These studies illustrate how an ensemble-based description of proteins can be used to describe quantitatively the interdependence of local conformational fluctuations, ligand-binding processes, and global structural transitions. This level of understanding of the relationship between conformation, energy, and dynamics is required for a detailed mechanistic understanding of allostery, cooperativity, and other complex functional and regulatory properties of macromolecules. PMID:15767576

  17. Static and dynamic aspect of covariant density functional theory in proton rich nuclei

    SciTech Connect

    Ring, P.; Lalazissis, G. A.; Paar, N.; Vretenar, D.

    2007-11-30

    Proton rich nuclei are investigated in the framework of Covariant Density Functional Theory (CDFT). The Relativistic Hartree Bogoliubov (RHB) model is used to study the proton drip line in the region of heavy and superheavy nuclei. The dynamical behavior of nuclei with a large proton excess is studied within the Relativistic Quasiparticle Random Phase Approximation (RQRPA). Low lying El-strength is observed and it is shown that it corresponds to an oscillation of the proton skin against the isospin saturated neutron-proton core. This mode is in full analogy to the neutron pygmy resonances found in many nuclei with neutron excess.

  18. Structure of an Inward Proton-Transporting Anabaena Sensory Rhodopsin Mutant: Mechanistic Insights.

    PubMed

    Dong, Bamboo; Sánchez-Magraner, Lissete; Luecke, Hartmut

    2016-09-01

    Microbial rhodopsins are light-activated, seven-α-helical, retinylidene transmembrane proteins that have been identified in thousands of organisms across archaea, bacteria, fungi, and algae. Although they share a high degree of sequence identity and thus similarity in structure, many unique functions have been discovered and characterized among them. Some function as outward proton pumps, some as inward chloride pumps, whereas others function as light sensors or ion channels. Unique among the microbial rhodopsins characterized thus far, Anabaena sensory rhodopsin (ASR) is a photochromic sensor that interacts with a soluble 14-kDa cytoplasmic transducer that is encoded on the same operon. The sensor itself stably interconverts between all-trans-15-anti and 13-cis-15-syn retinal forms depending on the wavelength of illumination, although only the former participates in a photocycle with a signaling M intermediate. A mutation in the cytoplasmic half-channel of the protein, replacing Asp217 with Glu (D217E), results in the creation of a light-driven, single-photon, inward proton transporter. We present the 2.3 Å structure of dark-adapted D217E ASR, which reveals significant changes in the water network surrounding Glu217, as well as a shift in the carbon backbone near retinal-binding Lys210, illustrating a possible pathway leading to the protonation of Glu217 in the cytoplasmic half-channel, located 15 Å from the Schiff base. Crystallographic evidence for the protonation of nearby Glu36 is also discussed, which was described previously by Fourier transform infrared spectroscopy analysis. Finally, two histidine residues near the extracellular surface and their possible role in proton uptake are discussed. PMID:27602724

  19. Proton Transport in Imidazoles: Unraveling the Role of Supramolecular Structure

    DOE PAGESBeta

    Cosby, James T.; Holt, Adam P.; Griffin, Phillip; Wang, Yangyang; Sangoro, Joshua R.

    2015-09-18

    The impact of supramolecular hydrogen bonded networks on dynamics and charge transport in 2-ethyl-4-methylimidazole (2E4MIm), a model proton-conducting system, is investigated by broadband dielectric spectroscopy, depolarized dynamic light scattering, viscometry, and calorimetry. It is observed that the slow, Debye-like relaxation reflecting the supramolecular structure in neat 2E4MIm is eliminated upon the addition of minute amounts of levulinic acid. This is attributed to the dissociation of imidazole molecules and the breaking down of hydrogen-bonded chains, which leads to a 10-fold enhancement of ionic conductivity.

  20. Parkin structure and function

    PubMed Central

    Seirafi, Marjan; Kozlov, Guennadi; Gehring, Kalle

    2015-01-01

    Mutations in the parkin or PINK1 genes are the leading cause of the autosomal recessive form of Parkinson’s disease. The gene products, the E3 ubiquitin ligase parkin and the serine/threonine kinase PINK1, are neuroprotective proteins, which act together in a mitochondrial quality control pathway. Here, we review the structure of parkin and mechanisms of its autoinhibition and function as a ubiquitin ligase. We present a model for the recruitment and activation of parkin as a key regulatory step in the clearance of depolarized or damaged mitochondria by autophagy (mitophagy). We conclude with a brief overview of other functions of parkin and considerations for drug discovery in the mitochondrial quality control pathway. PMID:25712550

  1. Insulin structure and function.

    PubMed

    Mayer, John P; Zhang, Faming; DiMarchi, Richard D

    2007-01-01

    Throughout much of the last century insulin served a central role in the advancement of peptide chemistry, pharmacology, cell signaling and structural biology. These discoveries have provided a steadily improved quantity and quality of life for those afflicted with diabetes. The collective work serves as a foundation for the development of insulin analogs and mimetics capable of providing more tailored therapy. Advancements in patient care have been paced by breakthroughs in core technologies, such as semisynthesis, high performance chromatography, rDNA-biosynthesis and formulation sciences. How the structural and conformational dynamics of this endocrine hormone elicit its biological response remains a vigorous area of study. Numerous insulin analogs have served to coordinate structural biology and biochemical signaling to provide a first level understanding of insulin action. The introduction of broad chemical diversity to the study of insulin has been limited by the inefficiency in total chemical synthesis, and the inherent limitations in rDNA-biosynthesis and semisynthetic approaches. The goals of continued investigation remain the delivery of insulin therapy where glycemic control is more precise and hypoglycemic liability is minimized. Additional objectives for medicinal chemists are the identification of superagonists and insulins more suitable for non-injectable delivery. The historical advancements in the synthesis of insulin analogs by multiple methods is reviewed with the specific structural elements of critical importance being highlighted. The functional refinement of this hormone as directed to improved patient care with insulin analogs of more precise pharmacology is reported. PMID:17410596

  2. Effective Hyperfine-structure Functions of Ammonia

    NASA Astrophysics Data System (ADS)

    Augustovičová, L.; Soldán, P.; Špirko, V.

    2016-06-01

    The hyperfine structure of the rotation-inversion (v 2 = 0+, 0‑, 1+, 1‑) states of the 14NH3 and 15NH3 ammonia isotopomers is rationalized in terms of effective (ro-inversional) hyperfine-structure (hfs) functions. These are determined by fitting to available experimental data using the Hougen’s effective hyperfine-structure Hamiltonian within the framework of the non-rigid inverter theory. Involving only a moderate number of mass independent fitting parameters, the fitted hfs functions provide a fairly close reproduction of a large majority of available experimental data, thus evidencing adequacy of these functions for reliable prediction. In future experiments, this may help us derive spectroscopic constants of observed inversion and rotation-inversion transitions deperturbed from hyperfine effects. The deperturbed band centers of ammonia come to the forefront of fundamental physics especially as the probes of a variable proton-to-electron mass ratio.

  3. Proton electroreduction catalyzed by cobaloximes: functional models for hydrogenases.

    PubMed

    Razavet, Mathieu; Artero, Vincent; Fontecave, Marc

    2005-06-27

    Cobaloximes have been examined as electrocatalysts for proton reduction in nonaqueous solvent in the presence of triethylammonium chloride. [Co(III)(dmgH)2pyCl], working at moderate potentials (-0.90 V/(Ag/AgCl/3 mol x L(-1) NaCl) and in neutral conditions, is a promising catalyst as compared to other first-row transition metal complexes which generally function at more negative potentials and/or at lower pH. More than 100 turnovers can be achieved during controlled-potential electrolysis without detectable degradation of the catalyst. Cyclic voltammograms simulation is consistent with a heterolytic catalytic mechanism and allowed us to extract related kinetic parameters. Introduction of an electron-donating (electron-withdrawing) substituent in the axial pyridine ligand significantly increases (decreases) the rate constant of the catalytic cycle determining step. This effect linearly correlates with the Hammet coefficients of the introduced substituents. The influence of the equatorial glyoxime ligand was also investigated and the capability of the stabilized BF2-bridged species [Co(dmgBF2)2(OH2)2] for electrocatalyzed hydrogen evolution confirmed. PMID:15962987

  4. Solvation structures of protons and hydroxide ions in water

    NASA Astrophysics Data System (ADS)

    Chen, Chen; Huang, Congcong; Waluyo, Iradwikanari; Nordlund, Dennis; Weng, Tsu-Chien; Sokaras, Dimosthenis; Weiss, Thomas; Bergmann, Uwe; Pettersson, Lars G. M.; Nilsson, Anders

    2013-04-01

    X-ray Raman spectroscopy (XRS) combined with small-angle x-ray scattering (SAXS) were used to study aqueous solutions of HCl and NaOH. Hydrated structures of H+ and OH- are not simple mirror images of each other. While both ions have been shown to strengthen local hydrogen bonds in the hydration shell as indicated by XRS, SAXS suggests that H+ and OH- have qualitatively different long-range effects. The SAXS structure factor of HCl (aq) closely resembles that of pure water, while NaOH (aq) behaves similar to NaF (aq). We propose that protons only locally enhance hydrogen bonds while hydroxide ions induce tetrahedrality in the overall hydrogen bond network of water.

  5. DNA structure and function.

    PubMed

    Travers, Andrew; Muskhelishvili, Georgi

    2015-06-01

    The proposal of a double-helical structure for DNA over 60 years ago provided an eminently satisfying explanation for the heritability of genetic information. But why is DNA, and not RNA, now the dominant biological information store? We argue that, in addition to its coding function, the ability of DNA, unlike RNA, to adopt a B-DNA structure confers advantages both for information accessibility and for packaging. The information encoded by DNA is both digital - the precise base specifying, for example, amino acid sequences - and analogue. The latter determines the sequence-dependent physicochemical properties of DNA, for example, its stiffness and susceptibility to strand separation. Most importantly, DNA chirality enables the formation of supercoiling under torsional stress. We review recent evidence suggesting that DNA supercoiling, particularly that generated by DNA translocases, is a major driver of gene regulation and patterns of chromosomal gene organization, and in its guise as a promoter of DNA packaging enables DNA to act as an energy store to facilitate the passage of translocating enzymes such as RNA polymerase. PMID:25903461

  6. Density Functional Theory Investigation of Proton Diffusion in Tungsten Oxide And Its Hydrates

    NASA Astrophysics Data System (ADS)

    Lin, Hao

    Fast proton conduction mechanism is of key importance for achieving high performance in fuel cell membranes, batteries, supercapacitors, and electrochromic materials. Enhanced proton diffusion is often observed in hydrated materials where it is thought to occur via the famous Grotthuss mechanism through pathways formed by structural water. Using first-principles calculations, we demonstrate that proton diffusion in tungsten oxide dihydrate (WO3·2H 2O), a known good proton conductor, takes place within the layers of corner-sharing WO6 octahedra without direct involvement of structural water. The calculated proton migration barrier in WO3·2H 2O is in good agreement with the experimental value inferred from the temperature dependence of conductivity. The preferred proton diffusion path in WO3·2H2O is essentially the same as in gamma-WO 3. In contrast to the small intercalation voltages calculated for WO 3 and WO3·2H2O, we find that proton absorption in the monohydrate WO3·H2O is energetically highly favorable. However, strong proton-proton repulsion limits the equilibrium H content at zero voltage. We find a fast one-dimensional diffusion channel in WO3·H2O at dilute proton concentrations, but much higher barriers are expected at near-equilibrium concentrations due to strong repulsive interactions with other protons. Our results illustrate that low proton diffusion barriers and low insertion voltages both contribute to fast proton transport in bulk WO3·2H2O and gamma-WO 3.

  7. A Proton Wire and Water Channel Revealed in the Crystal Structure of Isatin Hydrolase

    PubMed Central

    Bjerregaard-Andersen, Kaare; Sommer, Theis; Jensen, Jan K.; Jochimsen, Bjarne; Etzerodt, Michael; Morth, J. Preben

    2014-01-01

    The high resolution crystal structures of isatin hydrolase from Labrenzia aggregata in the apo and the product state are described. These are the first structures of a functionally characterized metal-dependent hydrolase of this fold. Isatin hydrolase converts isatin to isatinate and belongs to a novel family of metalloenzymes that include the bacterial kynurenine formamidase. The product state, mimicked by bound thioisatinate, reveals a water molecule that bridges the thioisatinate to a proton wire in an adjacent water channel and thus allows the proton released by the reaction to escape only when the product is formed. The functional proton wire present in isatin hydrolase isoform b represents a unique catalytic feature common to all hydrolases is here trapped and visualized for the first time. The local molecular environment required to coordinate thioisatinate allows stronger and more confident identification of orthologous genes encoding isatin hydrolases within the prokaryotic kingdom. The isatin hydrolase orthologues found in human gut bacteria raise the question as to whether the indole-3-acetic acid degradation pathway is present in human gut flora. PMID:24917679

  8. Protonation-deprotonation and structural dynamics of antidiabetic drug metformin.

    PubMed

    Hernández, Belén; Pflüger, Fernando; Kruglik, Sergei G; Cohen, Régis; Ghomi, Mahmoud

    2015-10-10

    Since the late 1950s, metformin is the worldwide first-line pharmacologic treatment for type 2 diabetes. Beyond the fact that the mode of action of this drug has always been very difficult to elucidate, little is known about its physicochemical properties in aqueous solution. Herein, we focus on the protonation-deprotonation features of metformin by using jointly Raman scattering and theoretical calculations. Vibrational markers evidence the fact that within a wide pH interval extended at either side of the physiological one, i.e. ∼7 ± 4, metformin is mainly monoprotonated. Although the biprotonated form appears as major population at very low pH values (<1.5), Raman markers of neutral species do not dominate even at very high pH values (>13), presumably because of the extreme basicity of metformin as described by recent NMR measurements. Density functional theory calculations using both explicit and implicit hydration models, have led to presume a possible coexistence of two possible monoprotonated forms in aqueous environment. In conclusion, the biophysical features of this molecule and the amount used in clinical practice might certainly explain the pleiotropic actions toward several targets where metformin could be a permanent cationic partner, a proton donor/acceptor, as well as a good candidate for stabilizing the so-called π→π interactions. PMID:26004226

  9. Angular dependence in proton-proton correlation functions in central 40Ca + 40Ca and 48Ca + 48Ca reactions

    NASA Astrophysics Data System (ADS)

    Henzl, V.; Kilburn, M. A.; Chajęcki, Z.; Henzlova, D.; Lynch, W. G.; Brown, D.; Chbihi, A.; Coupland, D. D. S.; Danielewicz, P.; Desouza, R. T.; Famiano, M.; Herlitzius, C.; Hudan, S.; Lee, Jenny; Lukyanov, S.; Rogers, A. M.; Sanetullaev, A.; Sobotka, L. G.; Sun, Z. Y.; Tsang, M. B.; Vander Molen, A.; Verde, G.; Wallace, M. S.; Youngs, M.

    2012-01-01

    The angular dependence of proton-proton correlation functions is studied in central 40Ca+40Ca and 48Ca+48Ca nuclear reactions at E/A=80 MeV. Measurements were performed with the High Resolution Array (HiRA) complemented by the 4π Array at the National Superconducting Cyclotron Laboratory. A striking angular dependence in the laboratory frame is found within proton-proton correlation functions for both systems that greatly exceeds the measured and expected isospin dependent difference between the neutron-rich and neutron-deficient systems. Sources measured at backward angles reflect the participant zone of the reaction, while much larger sources observed at forward angles reflect the expanding, fragmenting, and evaporating projectile remnants. The decrease of the size of the source with increasing momentum is observed at backward angles while a weaker trend in the opposite direction is observed at forward angles. The results are compared to the theoretical calculations using the Boltzmann-Uehling-Uhlenbeck (BUU) transport model.

  10. Multi-functional composite structures

    DOEpatents

    Mulligan, Anthony C.; Halloran, John; Popovich, Dragan; Rigali, Mark J.; Sutaria, Manish P.; Vaidyanathan, K. Ranji; Fulcher, Michael L.; Knittel, Kenneth L.

    2010-04-27

    Fibrous monolith processing techniques to fabricate multifunctional structures capable of performing more than one discrete function such as structures capable of bearing structural loads and mechanical stresses in service and also capable of performing at least one additional non-structural function.

  11. Multi-functional composite structures

    DOEpatents

    Mulligan, Anthony C.; Halloran, John; Popovich, Dragan; Rigali, Mark J.; Sutaria, Manish P.; Vaidyanathan, K. Ranji; Fulcher, Michael L.; Knittel, Kenneth L.

    2004-10-19

    Fibrous monolith processing techniques to fabricate multifunctional structures capable of performing more than one discrete function such as structures capable of bearing structural loads and mechanical stresses in service and also capable of performing at least one additional non-structural function.

  12. Neutron spin structure with polarized deuterons and spectator proton tagging at EIC

    DOE PAGESBeta

    Cosyn, W.; Guzey, V.; Higinbotham, D. W.; Hyde, C.; Kuhn, S.; Nadel-Turonski, P.; Park, K.; Sargsian, M.; Strikman, M.; Weiss, C.

    2014-10-27

    The neutron's deep-inelastic structure functions provide essential information for the flavor separation of the nucleon parton densities, the nucleon spin decomposition, and precision studies of QCD phenomena in the flavor-singlet and nonsinglet sectors. Thus, traditional inclusive measurements on nuclear targets are limited by dilution from scattering on protons, Fermi motion and binding effects, final-state interactions, and nuclear shadowing at x << 0.1. An Electron-Ion Collider (EIC) would enable next-generation measurements of neutron structure with polarized deuteron beams and detection of forward-moving spectator protons over a wide range of recoil momenta (0 < pR << several 100 MeV in the nucleusmore » rest frame). The free neutron structure functions could be obtained by extrapolating the measured recoil momentum distributions to the on-shell point. The method eliminates nuclear modifications and can be applied to polarized scattering, as well as to semi-inclusive and exclusive final states. We review the prospects for neutron structure measurements with spectator tagging at EIC, the status of R&D efforts, and the accelerator and detector requirements.« less

  13. Neutron spin structure with polarized deuterons and spectator proton tagging at EIC

    SciTech Connect

    Cosyn, W.; Guzey, V.; Higinbotham, D. W.; Hyde, C.; Kuhn, S.; Nadel-Turonski, P.; Park, K.; Sargsian, M.; Strikman, M.; Weiss, C.

    2014-10-27

    The neutron's deep-inelastic structure functions provide essential information for the flavor separation of the nucleon parton densities, the nucleon spin decomposition, and precision studies of QCD phenomena in the flavor-singlet and nonsinglet sectors. Thus, traditional inclusive measurements on nuclear targets are limited by dilution from scattering on protons, Fermi motion and binding effects, final-state interactions, and nuclear shadowing at x << 0.1. An Electron-Ion Collider (EIC) would enable next-generation measurements of neutron structure with polarized deuteron beams and detection of forward-moving spectator protons over a wide range of recoil momenta (0 < pR << several 100 MeV in the nucleus rest frame). The free neutron structure functions could be obtained by extrapolating the measured recoil momentum distributions to the on-shell point. The method eliminates nuclear modifications and can be applied to polarized scattering, as well as to semi-inclusive and exclusive final states. We review the prospects for neutron structure measurements with spectator tagging at EIC, the status of R&D efforts, and the accelerator and detector requirements.

  14. Nuclear-structure effects in proton evaporation spectra

    SciTech Connect

    Sarantites, D.G.; Baktash, C.; Nicolis, N.G.; Garcia-Bermudez, G.; Abenante, V.; Beene, J.R.; Johnson, N.R.; Halbert, M.L.; Hensley, D.C.; McGowan, F.K.; Griffin, H.C.; Lee, I.Y.; Majka, Z.; Riley, M.A.; Semkow, T.M.; Stracener, D.W.; Virtanen, A. Physics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109)

    1990-04-30

    Energy spectra and angular distributions of evaporated protons from the reaction {sup 52}Cr({sup 34}S, 2{ital p}2{ital n}){sup 82}Sr at 130 MeV were measured in coincidence with discrete {gamma} transitions. Large shifts and changes in the shape of the proton spectra were observed when high-spin states in different rotational bands are populated. They are interpreted as due to near-yrast stretched proton emission, which preferentially populates the yrast band by subbarrier protons.

  15. Experimental moments of the nucleon structure function F2

    SciTech Connect

    Mikhail Osipenko; W. Melnitchouk; Silvano Simula; Sergey Kulagin; Giovanni Ricco

    2007-12-01

    Experimental data on the F2 structure functions of the proton and deuteron, including recent results from CLAS at Jefferson Lab, have been used to construct their n<=12 moments. A comprehensive analysis of the moments in terms of the operator product expansion has been performed to separate the moments into leading and higher twist contributions. Particular attention was paid to the issue of nuclear corrections in the deuteron, when extracting the neutron moments from data. The difference between the proton and neutron moments was compared directly with lattice QCD simulations. Combining leading twist moments of the neutron and proton we found the d/u ratio at x->1 approaching 0, although the precision of the data did not allow to exclude the 1/5 value. The higher twist components of the proton and neutron moments suggest that multi-parton correlations are isospin independent.

  16. Nuclear structure functions at small x

    SciTech Connect

    Jalilian-Marian, Jamal

    2009-11-15

    I study the nuclear structure function F{sub 2}{sup A} and its logarithmic derivative in the high-energy limit (small-x region) using the color glass condensate formalism. In this limit the structure function F{sub 2} depends on the quark-antiquark dipole-target scattering cross section N{sub F}(x{sub bj},r{sub t},b{sub t}). The same dipole cross section appears in single-hadron and hadron-photon production cross sections in the forward rapidity region in deuteron (proton)-nucleus collisions at high energy, that is, at energies available at the BNL Relativistic Heavy Ion Collider (RHIC) and the CERN Large Hadron Collider (LHC). I use a parametrization of the dipole cross section, which has successfully been used to describe the deuteron-gold data at the RHIC, to compute the nuclear structure function F{sub 2}{sup A} and its log Q{sup 2} derivative (which is related to gluon distribution function in the double log limit). I provide a quantitative estimate of the nuclear shadowing of F{sub 2}{sup A} and the gluon distribution function in the kinematic region relevant to a future electron-ion collider.

  17. Higher-order proton structure corrections to the Lamb shift in muonic hydrogen

    SciTech Connect

    Carlson, Carl E.; Vanderhaeghen, Marc

    2011-08-15

    The recent conundrum with the proton charge radius inspires reconsideration of the corrections that enter into determinations of the proton size. We study the two-photon proton-structure corrections, with special consideration of the nonpole subtraction term in the dispersion relation and using fits to modern data to evaluate the energy contributions. We find that individual contributions change more than the total and present results with error estimates.

  18. Hybrid Functional Calculations of Acceptor Doping in Protonic Conductor SrZrO3

    NASA Astrophysics Data System (ADS)

    Weston, Leigh; Janotti, Anderson; Cui, Xiangyuan; Stampfl, Catherine; van de Walle, Chris

    2015-03-01

    Perovskite oxides such as SrZrO3 (SZO), which exhibit high temperature proton conductivity, are promising electrolyte materials for use in solid oxide fuel cells (SOFCs). Proton conductivity in SZO is typically achieved via acceptor doping with trivalent cations substituting at the Zr site, where the formation of charge compensating oxygen vacancies facilitates proton solvation. We present a detailed study of Sc and Y dopants in SZO based on first-principles, hybrid density functional calculations. When substituting at the Zr site, both dopants form deep acceptors, where the neutral charge state forms a localized hole polaron state. Under certain growth conditions Sc and Y will form auto-compensating donor species by substituting at the Sr site, which would inhibit proton solubility. Moreover, the proton - dopant association was found to be strong, with proton binding energies of -0.41 eV and -0.31 eV for Sc Zr- and Y Zr- respectively, indicating that proton transport is limited by trapping. These new results will be useful in the development of zirconate based proton conducting electrolyte materials for solid oxide fuel cells.

  19. Ab Initio Molecular Dynamics Simulations of an Excess Proton in a Triethylene Glycol-Water Solution: Solvation Structure, Mechanism, and Kinetics.

    PubMed

    McDonnell, Marshall T; Xu, Haixuan; Keffer, David J

    2016-06-16

    We investigate the solvation shell structures, the distribution of protonic defects, mechanistic details, kinetics, and dynamics of proton transfer for an excess proton in bulk water and for an excess proton in an aqueous solution of triethylene glycol (TEG) via Car-Parrinello molecular dynamics simulations. The PW91, PBE, and PBE with the Tkatchenko-Scheffler (TS) density-dependent dispersion functionals were used and compared for bulk water and the TEG-water mixtures. The excess proton is found to reside predominantly on water molecules but also resides on hydroxyl groups of TEG. The lifetimes associated with structural diffusion time scales of the protonated water were found to be on the order of ∼1 ps. All three functionals studied support the presolvation requirement for structural diffusion. The highest level of theory shows a reduction in the free energy barrier for water-water proton transfer in TEG-water mixtures compared to bulk water. The effect of TEG shows no strong change in the kinetics for TEG-water mixtures compared to bulk water for this same level of theory. The excess proton displays burst-rest behavior in the presence of TEG, similar to that found in bulk water. We find that the TEG chain disrupts the hydrogen-bond network, causing the solvation shell around water to be populated by TEG chain groups instead of other waters, reducing the rigidity of the hydrogen-bond network. Methylene is a dominant hydrogen bond donor for the protonated water in hydrogen-bond networks associated with proton transfer and structural diffusion. This is consistent with previous studies that have found the hydronium ion to be amphiphilic in nature and to have higher proton mobility at oil-water interfaces. PMID:27218455

  20. Vortex Dust Structures in the Track Plasma of a Proton Beam

    SciTech Connect

    Fortov, V.E.; Filinov, V.S.; Vladimirov, V.I.; Deputatova, L.V.; Petrov, O.F.; Molotkov, V.I.; Rykov, V.A.; Budnik, A.P.; D'yachenko, P.P.; Rykov, K.V.; Khudyakov, A.V.

    2005-07-15

    Results are presented from experimental and theoretical investigations of the behavior of dust grains in a track plasma produced by a beam of accelerated protons. The dynamic ordered dust structures in a proton-beam-produced plasma are obtained for the first time. The processes leading to the formation of such structures are simulated numerically. The experimentally obtained dynamic vortex dust structures in a track plasma of a proton beam are explained theoretically, and the theoretical model developed to describe such a plasma is verified experimentally. Numerical investigations carried out by the method of Brownian dynamics made it possible to qualitatively explain the characteristic features of the formation of vortex dust structures.

  1. Proton Structure in High-Energy High-Multiplicity p-p Collisions

    NASA Astrophysics Data System (ADS)

    Głazek, Stanisław D.; Kubiczek, Patryk

    2016-06-01

    A few-body proton image, expected to be derivable from QCD in the renormalization group procedure for effective particles, is used within the Monte Carlo Glauber model to calculate the anisotropy coefficients in the initial collision-state of matter in high-energy high-multiplicity proton-proton interaction events. We estimate the ridge-like correlations in the final hadronic state by assuming their proportionality to the initial collision-state anisotropy. In our estimates, some distinct few-body proton structures appear capable of accounting for the magnitude of p-p ridge effect, with potentially discernible differences in dependence on multiplicity.

  2. Microdosimetry of the full slowing down of protons using Monte Carlo track structure simulations.

    PubMed

    Liamsuwan, T; Uehara, S; Nikjoo, H

    2015-09-01

    The article investigates two approaches in microdosimetric calculations based on Monte Carlo track structure (MCTS) simulations of a 160-MeV proton beam. In the first approach, microdosimetric parameters of the proton beam were obtained using the weighted sum of proton energy distributions and microdosimetric parameters of proton track segments (TSMs). In the second approach, phase spaces of energy depositions obtained using MCTS simulations in the full slowing down (FSD) mode were used for the microdosimetric calculations. Targets of interest were water cylinders of 2.3-100 nm in diameters and heights. Frequency-averaged lineal energies ([Formula: see text]) obtained using both approaches agreed within the statistical uncertainties. Discrepancies beyond this level were observed for dose-averaged lineal energies ([Formula: see text]) towards the Bragg peak region due to the small number of proton energies used in the TSM approach and different energy deposition patterns in the TSM and FSD of protons. PMID:25904698

  3. The HP-1 maquette: From an apoprotein structure to a structured hemoprotein designed to promote redox-coupled proton exchange

    PubMed Central

    Huang, Steve S.; Koder, Ronald L.; Lewis, Mitchell; Wand, A. Joshua; Dutton, P. Leslie

    2004-01-01

    Synthetic heme-binding four-α-helix bundles show promise as working model systems, maquettes, for understanding heme cofactor–protein assembly and function in oxidoreductases. Despite successful inclusion of several key functional elements of natural proteins into a family of heme protein maquettes, the lack of 3D structures, due principally to conformational heterogeneity, has prevented them from achieving their full potential. We report here the design and synthesis of HP-1, a disulfide-bridged two-α-helix peptide that self-assembles to form an antiparallel twofold symmetric diheme four-α-helix bundle protein with a stable conformation on the NMR time-scale. The HP-1 design strategy began with the x-ray crystal structure of the apomaquette L31M, an apomaquette derived from the structurally heterogeneous tetraheme-binding H10H24 prototype. L31M was functionally redesigned to accommodate two hemes ligated to histidines and to retain the strong coupling of heme oxidation-reduction to glutamate acid–base transitions and proton exchange that was characterized in molten globule predecessors. Heme insertion was modeled with angular constraints statistically derived from natural proteins, and the pattern of hydrophobic and hydrophilic residues on each helix was then altered to account for this large structural reorganization. The transition to structured holomaquette involved the alteration of 6 of 31 residues in each of the four identical helices and, unlike our earlier efforts, required no design intermediates. Oxidation-reduction of both hemes displays an unusually low midpoint potential (–248 mV vs. normal hydrogen electrode at pH 9.0), which is strongly coupled to proton binding, as designed. PMID:15056758

  4. Proton imaging of an electrostatic field structure formed in laser-produced counter-streaming plasmas

    NASA Astrophysics Data System (ADS)

    Morita, T.; Kugland, N. L.; Wan, W.; Crowston, R.; Drake, R. P.; Fiuza, F.; Gregori, G.; Huntington, C.; Ishikawa, T.; Koenig, M.; Kuranz, C.; Levy, M. C.; Martinez, D.; Meinecke, J.; Miniati, F.; Murphy, C. D.; Pelka, A.; Plechaty, C.; Presura, R.; Quirós, N.; Remington, B. A.; Reville, B.; Ross, J. S.; Ryutov, D. D.; Sakawa, Y.; Steele, L.; Takabe, H.; Yamaura, Y.; Woolsey, N.; Park, H.-S.

    2016-03-01

    We report the measurements of electrostatic field structures associated with an electrostatic shock formed in laser-produced counter-streaming plasmas with proton imaging. The thickness of the electrostatic structure is estimated from proton images with different proton kinetic energies from 4.7 MeV to 10.7 MeV. The width of the transition region is characterized by electron scale length in the laser-produced plasma, suggesting that the field structure is formed due to a collisionless electrostatic shock.

  5. Structural Influences: Cholesterol, Drug, and Proton Binding to Full-Length Influenza A M2 Protein.

    PubMed

    Ekanayake, E Vindana; Fu, Riqiang; Cross, Timothy A

    2016-03-29

    The structure and functions of the M2 protein from Influenza A are sensitive to pH, cholesterol, and the antiinfluenza drug Amantadine. This is a tetrameric membrane protein of 97 amino-acid residues that has multiple functions, among them as a proton-selective channel and facilitator of viral budding, replacing the need for the ESCRT proteins that other viruses utilize. Here, various amino-acid-specific-labeled samples of the full-length protein were prepared and mixed, so that only interresidue (13)C-(13)C cross peaks between two differently labeled proteins representing interhelical interactions are observed. This channel is activated at slightly acidic pH values in the endosome when the His(37) residues in the middle of the transmembrane domain take on a +2 or +3 charged state. Changes observed here in interhelical distances in the N-terminus can be accounted for by modest structural changes, and no significant changes in structure were detected in the C-terminal portion of the channel upon activation of the channel. Amantadine, which blocks proton conductance by binding in the aqueous pore near the N-terminus, however, significantly modifies the tetrameric structure on the opposite side of the membrane. The interactions between the juxtamembrane amphipathic helix of one monomer and its neighboring monomer observed in the absence of drug are disrupted in its presence. However, the addition of cholesterol prevents this structural disruption. In fact, strong interactions are observed between cholesterol and residues in the amphipathic helix, accounting for cholesterol binding adjacent to a native palmitoylation site and near to an interhelix crevice that is typical of cholesterol binding sites. The resultant stabilization of the amphipathic helix deep in the bilayer interface facilitates the bilayer curvature that is essential for viral budding. PMID:27028648

  6. Defect Chemistry, Oxygen Ion Conduction, and Proton Conduction of Oxides with Brownmillerite and Related Structures.

    NASA Astrophysics Data System (ADS)

    Zhang, Guobin

    This dissertation presents a study on defect structure, oxygen ion conductivity, proton conductivity, electronic conductivity, and high temperature equilibrium redox properties of brownmillerite related oxides with general formula A _{rm n}B _{rm n}O_ {rm 3n-1} (n = 2 to infty ). A defect chemistry model is proposed for the brownmillerite oxides with high oxygen ion conductivity. Ba_2 In_2O_5 was chosen as the model material and its electrical conductivity and transport properties have been studied in detail. The oxygen ion conduction above the order-disorder temperature, T_{rm d} ~ 925^circC, and a mixed ionic-electronic conduction below T _{rm d}, was studied by conductivity and EMF measurements as a function of temperature and oxygen activity. The main defects are intrinsic anion Frenkel defects below T_{rm d}, and above T_{rm d} the oxide can be treated as acceptor doped perovskite with extrinsic oxygen vacancies. Charge compensation involves only ionic defects over the whole P(O_2 ) range used in this study. The formation and mobility enthalpies of the Frenkel defects, the redox enthalpies, and the band gap have been obtained for this oxide. A similar study has been done for other compositions in Ba _{rm n}In _2Zr_{rm n-2} O_{rm 3n-1} system. The proposed model is in good agreement with the experimental results. Evidence for protonic conduction was also found in these materials, especially at low temperatures. Three regions of protonic conduction in the Arrhenius plot have been observed and analyzed. The proton formation and mobility enthalpies have been obtained. The observed proton conductivity transition at the oxygen order-disorder transition temperature directly confirms the proton formation mechanism by incorporation of H_2O molecules into oxygen vacancies. A defect chemistry study was also conducted for the brownmillerite oxides with high electronic conductivity with Ca_2(Al_{ rm x}Fe_{rm 2-x})O_5 chosen as the model system. The main defects are

  7. Toward proton MR spectroscopic imaging of stimulated brain function

    SciTech Connect

    Singh, M. . Dept. of Radiology)

    1992-08-01

    With the objective of complementing local cerebral metabolic studies of PET, and as a prelude to spectroscopic imaging, the authors have performed the first localized proton spectroscopic study of the stimulated human auditory cortex. Water suppressed localized spectroscopy (voxel size 3cm [times] 3cm [times] 3cm enclosing the auditory cortex, Te = 272ms, Tr = 3s) was performed on a 1.5T MRI/MRS system and spectra were acquired during stimulation with a 1kHz tone presented at 2Hz. Measurements were conducted for 30-40 min with a temporal resolution of 3.2 min (64 averages per time block). Results included in this paper from six subjects show a lactate peak which increases during stimulation compared to baseline values. These results suggest an increase in anaerobic glycolysis during stimulation and provide unique and valuable information that should complement glucose metabolism and flood flow studies of PET.

  8. High-x structure function of the virtually free neutron

    NASA Astrophysics Data System (ADS)

    Cosyn, Wim; Sargsian, Misak M.

    2016-05-01

    The pole extrapolation method is applied to the semi-inclusive inelastic electron scattering off the deuteron with tagged spectator protons to extract the high-x structure function of the neutron. This approach is based on the extrapolation of the measured cross sections at different momenta of the spectator proton to the nonphysical pole of the bound neutron in the deuteron. The advantage of the method is in the possibility of suppression of the nuclear effects in a maximally model-independent way. The neutron structure functions obtained in this way demonstrate a surprising x dependence at x ≥0.6 and 1.6 ≤Q2≤3.38 GeV2 , indicating a possible rise of the neutron-to-proton structure functions ratio. If the observed rise is valid in the true deep inelastic region then it may indicate new dynamics in the generation of high-x quarks in the nucleon. One such mechanism we discuss is the possible dominance of short-range isosinglet quark-quark correlations that can enhance the d -quark distribution in the proton.

  9. The Spin Structure of the Proton in the Resonance Region

    SciTech Connect

    Renee Fatemi

    2002-01-01

    Inclusive double spin asymmetries have been measured for {rvec p}({rvec e},e{prime}) using the CLAS detector and a polarized {sup 15}NH{sub 3} target at Jefferson Lab in 1998. The virtual photon asymmetry A{sub 1}, the longitudinal spin structure function, g{sub 1} (x, Q{sup 2}), and the first moment {Gamma}{sub 1}{sup p}, have been extracted for a Q{sup 2} range of 0.15-2.0 GeV{sup 2}. These results provide insight into the low Q{sup 2} evolution of spin dependent asymmetries and structure functions as well as the transition of {Gamma}{sub 1}{sup p} from the photon point, where the Gerasimov, Drell and Hearn Sum Rule is expected to be satisfied, to the deep inelastic region.

  10. Structure of light neutron-rich nuclei and mechanism of elastic proton scattering

    SciTech Connect

    Ibraeva, E. T.; Zhusupov, M. A.; Imambekov, O.

    2011-11-15

    Differential cross sections for elastic p{sup 6}He, p{sup 8}Li, and p{sup 9}Li scattering at two energies of 70 and 700 MeV per nucleon were calculated within the Glauber theory of multiple diffractive scattering. Threeparticle wave functions ({alpha}-n-n for {sup 6}He, {alpha}-t-n for {sup 8}Li, and {sup 7}Li-n-n for {sup 9}Li) were used for realistic potentials of intercluster interactions. The sensitivity of elastic scattering to proton-nucleus interaction and to the structure of nuclei was explored. In particular, the dependence of the differential cross section on the contribution of higher order collisions, on scattering on the core and peripheral nucleons, and on the contribution of small wave-function components and their asymptotic behavior was determined. A comparison with available experimental data and with the results of calculations within different formalisms was performed.

  11. Using AN Organic Scaffold to Modulate the Quantum Structure of AN Intramolecular Proton Bond: Cryogenic Vibrational Predissociation Spectroscopy of H2 on Protonated 8-NAPHTHALENE-1-AMINE

    NASA Astrophysics Data System (ADS)

    Deblase, Andrew F.; Guasco, Timothy L.; Leavitt, Christopher M.; Johnson, Mark A.; Lectka, Thomas

    2011-06-01

    The quantum structure of the intermolecular proton bond is a key aspect in understanding proton transfer events that govern the efficiency of fuel cells and various biological membranes. Previously, we have constructed a soft binding motif, that consists of a "point contact" between the lone pairs of two small molecules (combinations of ethers, alcohols, ammonia, and water) that are linked by a shared proton [Science 2007, 613, 249]. Although the frequency of the shared proton vibration has been correlated with effects of acid and base structure, such as proton affinities and dipole moments, the spatial arrangement of the proton donor and acceptor remains unexplored. Towards this aim, we have obtained a molecule of rigid topology that contains a proton donor and acceptor capable of intramolecular proton-bonding (protonated 8-flouronaphthalene-1-amine). Using electrospray ionization coupled with a novel cryogenic mass spectrometry scheme, we employ vibrational predissociation spectroscopy of H2 tagged ions to elucidate how a forced spatial configuration of the acid and base perturbs the energetics of the proton bond.

  12. Bound-state quark and gluon contributions to structure functions in QCD

    SciTech Connect

    Brodsky, S.J.

    1990-08-01

    One can distinguish two types of contributions to the quark and gluon structure functions of hadrons in quantum chromodynamics: intrinsic'' contributions, which are due to the direct scattering on the bound-state constituents, and extrinsic'' contributions, which are derived from particles created in the collision. In this talk, I discussed several aspects of deep inelastic structure functions in which the bound-state structure of the proton plays a crucial role: the properties of the intrinsic gluon distribution associated with the proton bound-state wavefunction; the separation of the quark structure function of the proton onto intrinsic bound-valence'' and extrinsic non-valence'' components which takes into account the Pauli principle; the properties and identification of intrinsic heavy quark structure functions; and a theory of shadowing and anti-shadowing of nuclear structure functions, directly related to quark-nucleon interactions and the gluon saturation phenomenon. 49 refs., 5 figs.

  13. Structured Functional Principal Component Analysis

    PubMed Central

    Shou, Haochang; Zipunnikov, Vadim; Crainiceanu, Ciprian M.; Greven, Sonja

    2015-01-01

    Summary Motivated by modern observational studies, we introduce a class of functional models that expand nested and crossed designs. These models account for the natural inheritance of the correlation structures from sampling designs in studies where the fundamental unit is a function or image. Inference is based on functional quadratics and their relationship with the underlying covariance structure of the latent processes. A computationally fast and scalable estimation procedure is developed for high-dimensional data. Methods are used in applications including high-frequency accelerometer data for daily activity, pitch linguistic data for phonetic analysis, and EEG data for studying electrical brain activity during sleep. PMID:25327216

  14. Structured functional principal component analysis.

    PubMed

    Shou, Haochang; Zipunnikov, Vadim; Crainiceanu, Ciprian M; Greven, Sonja

    2015-03-01

    Motivated by modern observational studies, we introduce a class of functional models that expand nested and crossed designs. These models account for the natural inheritance of the correlation structures from sampling designs in studies where the fundamental unit is a function or image. Inference is based on functional quadratics and their relationship with the underlying covariance structure of the latent processes. A computationally fast and scalable estimation procedure is developed for high-dimensional data. Methods are used in applications including high-frequency accelerometer data for daily activity, pitch linguistic data for phonetic analysis, and EEG data for studying electrical brain activity during sleep. PMID:25327216

  15. Crystal structure of the sodium–proton antiporter NhaA dimer and new mechanistic insights

    PubMed Central

    Lee, Chiara; Yashiro, Shoko; Dotson, David L.; Uzdavinys, Povilas; Iwata, So; Sansom, Mark S.P.; von Ballmoos, Christoph

    2014-01-01

    Sodium–proton antiporters rapidly exchange protons and sodium ions across the membrane to regulate intracellular pH, cell volume, and sodium concentration. How ion binding and release is coupled to the conformational changes associated with transport is not clear. Here, we report a crystal form of the prototypical sodium–proton antiporter NhaA from Escherichia coli in which the protein is seen as a dimer. In this new structure, we observe a salt bridge between an essential aspartic acid (Asp163) and a conserved lysine (Lys300). An equivalent salt bridge is present in the homologous transporter NapA, but not in the only other known crystal structure of NhaA, which provides the foundation of most existing structural models of electrogenic sodium–proton antiport. Molecular dynamics simulations show that the stability of the salt bridge is weakened by sodium ions binding to Asp164 and the neighboring Asp163. This suggests that the transport mechanism involves Asp163 switching between forming a salt bridge with Lys300 and interacting with the sodium ion. pKa calculations suggest that Asp163 is highly unlikely to be protonated when involved in the salt bridge. As it has been previously suggested that Asp163 is one of the two residues through which proton transport occurs, these results have clear implications to the current mechanistic models of sodium–proton antiport in NhaA. PMID:25422503

  16. Structure Of Rare-Earth Nuclei Around The Proton Drip Line

    SciTech Connect

    Rykaczewski, K.P.; Gross, C.J.; Yu, C.H.; Grzywacz, R.K.; Bingham, C.R.; Danchev, M.; Mazzocchi, C.; Tantawy, M.N.; Batchelder, J.C.; Karny, M.; Krolas, W.; Fong, D.; Hamilton, J.H.; Ramayya, A.V.; Piechaczek, A.; Zganjar, E.; Winger, J.A.; Ginter, T.N.; Stolz, A.; Hagino, K.

    2005-04-05

    Decay studies on rare earth nuclei around the proton drip line have been performed by means of the Recoil Mass Spectrometer at the Holifield Radioactive Ion Beam Facility in Oak Ridge. The proton emission from the odd-odd N=77 isotone 146Tm was reinvestigated, resulting in the assignment of the 1.01 MeV proton line to the decay of a short-lived 146Tm state. A new proton radioactivity of 144Tm was identified. The decays of isomeric levels in the N=77 isotones, 140Eu, 142Tb and 144Ho were remeasured using {gamma} and electron detectors. The analysis of the structure of studied nuclei, which accounts for the coupling between the protons and neutrons and for core excitations, is presented.

  17. Functional Insights from Structural Genomics

    SciTech Connect

    Forouhar,F.; Kuzin, A.; Seetharaman, J.; Lee, I.; Zhou, W.; Abashidze, M.; Chen, Y.; Montelione, G.; Tong, L.; et al

    2007-01-01

    Structural genomics efforts have produced structural information, either directly or by modeling, for thousands of proteins over the past few years. While many of these proteins have known functions, a large percentage of them have not been characterized at the functional level. The structural information has provided valuable functional insights on some of these proteins, through careful structural analyses, serendipity, and structure-guided functional screening. Some of the success stories based on structures solved at the Northeast Structural Genomics Consortium (NESG) are reported here. These include a novel methyl salicylate esterase with important role in plant innate immunity, a novel RNA methyltransferase (H. influenzae yggJ (HI0303)), a novel spermidine/spermine N-acetyltransferase (B. subtilis PaiA), a novel methyltransferase or AdoMet binding protein (A. fulgidus AF{_}0241), an ATP:cob(I)alamin adenosyltransferase (B. subtilis YvqK), a novel carboxysome pore (E. coli EutN), a proline racemase homolog with a disrupted active site (B. melitensis BME11586), an FMN-dependent enzyme (S. pneumoniae SP{_}1951), and a 12-stranded {beta}-barrel with a novel fold (V. parahaemolyticus VPA1032).

  18. Measurement of the proton spin structure function g1(x,Q2) for Q2 from 0.15 to 1.6 GeV2 with CLAS.

    PubMed

    Fatemi, R; Skabelin, A V; Burkert, V D; Crabb, D; De Vita, R; Kuhn, S E; Minehart, R; Adams, G; Anciant, E; Anghinolfi, M; Asavapibhop, B; Audit, G; Auger, T; Avakian, H; Bagdasaryan, H; Ball, J P; Barrow, S; Battaglieri, M; Beard, K; Bektasoglu, M; Bellis, M; Bertozzi, W; Bianchi, N; Biselli, A S; Boiarinov, S; Bonner, B E; Bosted, P E; Bouchigny, S; Bradford, R; Branford, D; Brooks, W K; Butuceanu, C; Calarco, J R; Carman, D S; Carnahan, B; Cetina, C; Ciciani, L; Clark, R; Cole, P L; Coleman, A; Connelly, J; Cords, D; Corvisiero, P; Crannell, H; Cummings, J P; De Sanctis, E; Degtyarenko, P V; Denizli, H; Dennis, L; Dharmawardane, K V; Dhuga, K S; Djalali, C; Dodge, G E; Doughty, D; Dragovitsch, P; Dugger, M; Dytman, S; Eckhause, M; Egiyan, H; Egiyan, K S; Elouadrhiri, L; Empl, A; Eugenio, P; Farhi, L; Feuerbach, R J; Freyberger, A; Ficenec, J; Forest, T A; Frolov, V; Funsten, H; Gaff, S J; Garçon, M; Gavalian, G; Gilad, S; Gilfoyle, G P; Giovanetti, K L; Girard, P; Gordon, C I O; Griffioen, K A; Guidal, M; Guillo, M; Guo, L; Gyurjyan, V; Hadjidakis, C; Hancock, D; Hardie, J; Heddle, D; Heimberg, P; Hersman, F W; Hicks, K; Hicks, R S; Holtrop, M; Hu, J; Hyde-Wright, C E; Ilieva, Y; Ito, M M; Jenkins, D; Joo, K; Keith, C; Kelley, J H; Kellie, J D; Khandaker, M; Kim, K Y; Kim, K; Kim, W; Klein, A; Klein, F J; Klimenko, A V; Klusman, M; Kossov, M; Koubarovski, V; Kramer, L H; Kuang, Y; Kuhn, J; Lachniet, J; Laget, J M; Lawrence, D; Li, Ji; Livingston, K; Longhi, A; Lukashin, K; Major, W; Manak, J J; Marchand, C; McAleer, S; McNabb, J W C; Mecking, B A; Mehrabyan, S; Mestayer, M D; Meyer, C A; Mikhailov, K; Mirazita, M; Miskimen, R; Morand, L; Morrow, S A; Muccifora, V; Mueller, J; Mutchler, G S; Napolitano, J; Nasseripour, R; Nelson, S O; Niccolai, S; Niculescu, G; Niculescu, I; Niczyporuk, B B; Niyazov, R A; Nozar, M; O'Brien, J T; O'Rielly, G V; Osipenko, M; Park, K; Pasyuk, E; Peterson, G; Pivnyuk, N; Pocanic, D; Pogorelko, O; Polli, E; Pozdniakov, S; Preedom, B M; Price, J W; Prok, Y; Protopopescu, D; Qin, L M; Raue, B A; Riccardi, G; Ricco, G; Ripani, M; Ritchie, B G; Rock, S E; Ronchetti, F; Rossi, P; Rowntree, D; Rubin, P D; Sabatié, F; Sabourov, K; Salgado, C; Santoro, J P; Sapunenko, V; Sargsyan, M; Schumacher, R A; Seely, M; Serov, V S; Sharabian, Y G; Shaw, J; Simionatto, S; Smith, E S; Smith, T; Smith, L C; Sober, D I; Sorrel, L; Spraker, M; Stavinsky, A; Stepanyan, S; Stoler, P; Strauch, S; Taiuti, M; Taylor, S; Tedeschi, D J; Thoma, U; Thompson, R; Todor, L; Tur, C; Ungaro, M; Vineyard, M F; Vlassov, A V; Wang, K; Weinstein, L B; Weller, H; Weygand, D P; Whisnant, C S; Wolin, E; Wood, M H; Yegneswaran, A; Yun, J; Zhang, B; Zhao, J; Zhou, Z

    2003-11-28

    Double-polarization asymmetries for inclusive ep scattering were measured at Jefferson Lab using 2.6 and 4.3 GeV longitudinally polarized electrons incident on a longitudinally polarized NH3 target in the CLAS detector. The polarized structure function g(1)(x,Q2) was extracted throughout the nucleon resonance region and into the deep inelastic regime, for Q(2)=0.15-1.64 GeV2. The contributions to the first moment Gamma(1)(Q2)= integral g(1)(x,Q2) dx were determined up to Q(2)=1.2 GeV2. Using a parametrization for g(1) in the unmeasured low x regions, the complete first moment was estimated over this Q2 region. A rapid change in Gamma(1) is observed for Q2<1 GeV2, with a sign change near Q(2)=0.3 GeV2, indicating dominant contributions from the resonance region. At Q(2)=1.2 GeV2 our data are below the perturbative QCD evolved scaling value. PMID:14683231

  19. Structure functions and parton distributions

    SciTech Connect

    Martin, A.D.; Stirling, W.J.; Roberts, R.G.

    1995-07-01

    The MRS parton distribution analysis is described. The latest sets are shown to give an excellent description of a wide range of deep-inelastic and other hard scattering data. Two important theoretical issues-the behavior of the distributions at small x and the flavor structure of the quark sea-are discussed in detail. A comparison with the new structure function data from HERA is made, and the outlook for the future is discussed.

  20. Fine Structure in the Decay of Deformed Proton Emitters: Nonadiabatic Approach

    SciTech Connect

    Kruppa, A. T.; Barmore, B.; Nazarewicz, W.; Vertse, T. [Institute of Nuclear Research of the Hungarian Academy of Sciences, P.O. Box 51, H-4001, Debrecen,

    2000-05-15

    The coupled-channel Schroedinger equation with outgoing wave boundary conditions is employed to study the fine structure seen in the proton decay of deformed even-N , odd-Z rare earth nuclei {sup 131}Eu and {sup 141}Ho . Experimental lifetimes and proton-decay branching ratios are reproduced. Variations with the standard adiabatic theory are discussed. (c) 2000 The American Physical Society.

  1. Reversible proton-switchable fluorescence controlled by conjugation effect in an organically-functionalized polyoxometalate

    PubMed Central

    Lv, Chunlin; Chen, Kun; Hu, Junjie; Zhang, Jin; Khan, Rao Naumaan Nasim; Wei, Yongge

    2016-01-01

    A novel monosubstituted organoimido hexamolybdate containing 6-nitroquinoline moiety has been successfully synthesized. This organically-functionalized polyoxometalate exhibits proton-induced switchable fluorescence property in aqueous acetonitrile solution at room temperature. Experimental and theoretical investigations of this reversible “on” and “off” switching mechanism have been carried out, and it is found that the protonation and deprotonation at the heterocyclic nitrogen atom within quinoline fragment leads to the breaking and reformation of the conjugation through strong d-π interaction between the hexamolybdate anionic cluster and the quinoline moiety, resulting in “on” and “off” luminescence signal. PMID:27321576

  2. Reversible proton-switchable fluorescence controlled by conjugation effect in an organically-functionalized polyoxometalate.

    PubMed

    Lv, Chunlin; Chen, Kun; Hu, Junjie; Zhang, Jin; Khan, Rao Naumaan Nasim; Wei, Yongge

    2016-01-01

    A novel monosubstituted organoimido hexamolybdate containing 6-nitroquinoline moiety has been successfully synthesized. This organically-functionalized polyoxometalate exhibits proton-induced switchable fluorescence property in aqueous acetonitrile solution at room temperature. Experimental and theoretical investigations of this reversible "on" and "off" switching mechanism have been carried out, and it is found that the protonation and deprotonation at the heterocyclic nitrogen atom within quinoline fragment leads to the breaking and reformation of the conjugation through strong d-π interaction between the hexamolybdate anionic cluster and the quinoline moiety, resulting in "on" and "off" luminescence signal. PMID:27321576

  3. Structural Plasticity and Hippocampal Function

    PubMed Central

    Leuner, Benedetta; Gould, Elizabeth

    2010-01-01

    The hippocampus is a region of the mammalian brain that shows an impressive capacity for structural reorganization. Preexisting neural circuits undergo modifications in dendritic complexity and synapse number, and entirely novel neural connections are formed through the process of neurogenesis. These types of structural change were once thought to be restricted to development. However, it is now generally accepted that the hippocampus remains structurally plastic throughout life. This article reviews structural plasticity in the hippocampus over the lifespan, including how it is investigated experimentally. The modulation of structural plasticity by various experiential factors as well as the possible role it may have in hippocampal functions such as learning and memory, anxiety, and stress regulation are also considered. Although significant progress has been made in many of these areas, we highlight some of the outstanding issues that remain. PMID:19575621

  4. Structural insights into the proton pumping by unusual proteorhodopsin from nonmarine bacteria.

    PubMed

    Gushchin, Ivan; Chervakov, Pavel; Kuzmichev, Pavel; Popov, Alexander N; Round, Ekaterina; Borshchevskiy, Valentin; Ishchenko, Andrii; Petrovskaya, Lada; Chupin, Vladimir; Dolgikh, Dmitry A; Arseniev, Alexander S; Arseniev, Alexander A; Kirpichnikov, Mikhail; Gordeliy, Valentin

    2013-07-30

    Light-driven proton pumps are present in many organisms. Here, we present a high-resolution structure of a proteorhodopsin from a permafrost bacterium, Exiguobacterium sibiricum rhodopsin (ESR). Contrary to the proton pumps of known structure, ESR possesses three unique features. First, ESR's proton donor is a lysine side chain that is situated very close to the bulk solvent. Second, the α-helical structure in the middle of the helix F is replaced by 3(10)- and π-helix-like elements that are stabilized by the Trp-154 and Asn-224 side chains. This feature is characteristic for the proteorhodopsin family of proteins. Third, the proton release region is connected to the bulk solvent by a chain of water molecules already in the ground state. Despite these peculiarities, the positions of water molecule and amino acid side chains in the immediate Schiff base vicinity are very well conserved. These features make ESR a very unusual proton pump. The presented structure sheds light on the large family of proteorhodopsins, for which structural information was not available previously. PMID:23872846

  5. Electron and proton absorption calculations for a graphite/epoxy composite model. [large space structures

    NASA Technical Reports Server (NTRS)

    Long, E. R., Jr.

    1979-01-01

    The Bethe-Bloch stopping power relations for inelastic collisions were used to determine the absorption of electron and proton energy in cured neat epoxy resin and the absorption of electron energy in a graphite/epoxy composite. Absorption of electron energy due to bremsstrahlung was determined. Electron energies from 0.2 to 4.0 MeV and proton energies from 0.3 to 1.75 MeV were used. Monoenergetic electron energy absorption profiles for models of pure graphite, cured neat epoxy resin, and graphite/epoxy composites are reported. A relation is determined for depth of uniform energy absorption in a composite as a function of fiber volume fraction and initial electron energy. Monoenergetic proton energy absorption profiles are reported for the neat resin model. A relation for total proton penetration in the epoxy resin as a function of initial proton energy is determined. Electron energy absorption in the composite due to bremsstrahlung is reported. Electron and proton energy absorption profiles in cured neat epoxy resin are reported for environments approximating geosynchronous earth orbit.

  6. On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores

    PubMed Central

    Muñoz-Santiburcio, Daniel; Marx, Dominik

    2016-01-01

    The hydroxide anion OH−(aq) in homogeneous bulk water, that is, the solvated proton hole, is known to feature peculiar properties compared with excess protons solvated therein. In this work, it is disclosed that nanoconfinement of such alkaline aqueous solutions strongly affects the key structural and dynamical properties of OH−(aq) compared with the bulk limit. The combined effect of the preferred hypercoordinated solvation pattern of OH−(aq), its preferred perpendicular orientation relative to the confining surfaces, the pronounced layering of nanoconfined water and the topology of the hydrogen bond network required for proton hole transfer lead to major changes of the charge transport mechanism, in such a way that the proton hole migration mechanism depends exquisitely on the width of the confined space that hosts the water film. Moreover, the anionic Zundel complex, which is of transient nature in homogeneous bulk solutions, can be dynamically trapped as a shallow intermediate species by suitable nanoconfinement conditions. PMID:27550616

  7. On the complex structural diffusion of proton holes in nanoconfined alkaline solutions within slit pores.

    PubMed

    Muñoz-Santiburcio, Daniel; Marx, Dominik

    2016-01-01

    The hydroxide anion OH(-)(aq) in homogeneous bulk water, that is, the solvated proton hole, is known to feature peculiar properties compared with excess protons solvated therein. In this work, it is disclosed that nanoconfinement of such alkaline aqueous solutions strongly affects the key structural and dynamical properties of OH(-)(aq) compared with the bulk limit. The combined effect of the preferred hypercoordinated solvation pattern of OH(-)(aq), its preferred perpendicular orientation relative to the confining surfaces, the pronounced layering of nanoconfined water and the topology of the hydrogen bond network required for proton hole transfer lead to major changes of the charge transport mechanism, in such a way that the proton hole migration mechanism depends exquisitely on the width of the confined space that hosts the water film. Moreover, the anionic Zundel complex, which is of transient nature in homogeneous bulk solutions, can be dynamically trapped as a shallow intermediate species by suitable nanoconfinement conditions. PMID:27550616

  8. Alpha-particles as probes of nuclear shape and structure effects in proton evaporation spectra

    SciTech Connect

    Sarantites, D.G.; Nicolis, N.G.; Abenante, V.; Majka, Z.; Semkow, T.M. ); Baktash, C.; Beene, J.R.; Garcia-Bermudez, G.; Halbert, M.L.; Hensley, D.C.; Johnson, N.R.; Lee, I.Y.; McGowan, F.K.; Riley, M.A.; Virtanen, A. ); Griffin, H.C. )

    1990-01-01

    The emission barriers and subbarrier anisotropies in the alpha-particle decay with respect to the spin direction on Sn and rare earth compound nuclei are examined in the light of recent calculations incorporating deformation effects in the decay process. For the Sn systems the spectral shapes and anisotropies can be examined without involving deformation. For the rare earth systems deformation which increases with spin is necessary to explain the data. Energy spectra and angular correlations of evaporated protons from the {sup 52}Cr ({sup 34}S, 2p2n){sup 82}Sr reaction were measured in coincidence with discrete transitions. Large shifts in proton spectra were observed when high spin states in different rotational bands are populated. These effects cannot be explained by statistical model calculations that do not include explicitly nuclear structure effects in the deexcitation process. They are interpreted as due to near-yrast stretched proton emission, which preferentially populates the yrast band by subbarrier protons.

  9. Fragmentation functions of the pion, kaon, and proton in the NLO approximation: Laplace transform approach

    NASA Astrophysics Data System (ADS)

    Zarei, M.; Taghavi-Shahri, F.; Tehrani, S. Atashbar; Sarbishei, M.

    2015-10-01

    Using the repeated Laplace transform, we find an analytical solution for Dokshitzer-Gribov-Lipatov-Altarelli-Parisi evolution equations for extracting the pion, kaon, and proton fragmentation functions at next-to-leading-order approximation. We also study the symmetry breaking of the sea quarks fragmentation functions Dq¯ h(z ,Q2) and simply separate them according to their mass ratio. Finally, we calculate the total fragmentation functions of these hadrons and compare them with experimental data and those from global fits. Our results show a good agreement with the fragmentation functions obtained from global parametrizations as well as with the experimental data.

  10. Factor XIII: Structure and Function.

    PubMed

    Schroeder, Verena; Kohler, Hans P

    2016-06-01

    Over the last two decades, it became evident that factor XIII (FXIII) is not only a crucial determinant of clot characteristics but also has potentially important functions in many various fields such as bone biology, immunity, and adipogenesis. In this review, we aim to summarize the latest findings regarding structure and function of FXIII. In regard to FXIII structure, much progress has been made recently to understand how its subunits are held together. In the A subunit, the activation peptide has a crucial role in the formation of FXIII-A2 dimers. In the B subunit, Sushi domains that are involved in binding to the A subunit and in B2 dimer formation have been identified. In regard to FXIII function, interactions with immune cells and the complement system have been described. A novel function of FXIII-A in adipogenesis has been suggested. The role of FXIII-A in osteoblast differentiation has been further investigated; however, a novel double knockout mouse deficient in both FXIII-A and transglutaminase 2 showed normal bone formation. Thus, more research, in particular, into the cellular functions of FXIII-A is still required. PMID:27019464

  11. Survey of the high resolution frequency structure of the fast magnetosonic mode and proton energy diffusion associated with these waves

    NASA Astrophysics Data System (ADS)

    Boardsen, S. A.; Hospodarsky, G. B.; Kletzing, C.; Santolik, O.; Wygant, J. R.; MacDonald, E.; Pfaff, R. F., Jr.; Kurth, W. S.; Khazanov, G. V.

    2015-12-01

    The fast magnetosonic mode, also referred to as equatorial noise, occurs at frequencies mainly between the proton cyclotron frequency (fcp) and the lower hybrid frequency. The wave properties of this mode are characterized by a strong magnetic compressional component. These waves are observed around the magnetic equator in the Earth's inner magnetosphere. Case studies of the spectra of these waves have found the emissions to be composed of 1) harmonics, usually with spacing near the local fcp, 2) broad band hiss-like structure, or 3) a superposition of the two spectral types. No statistical studies of the frequency structure of these waves have been made. Using ~600,000 burst mode wave captures from the EMFISIS Wave Form Receiver and the EFW instrument on the Van Allen Probes spacecraft this mode will be identified in the high resolution frequency spectra and its frequency structure will be characterized. The variation of the frequency structure will be investigated as a function of normalized frequency, location, and geomagnetic conditions, and with spacecraft separation. The frequency structure will be compared with path integrated gain using proton ring distributions as the wave source. Recently the modulation of the fast magnetosonic mode has been reported, with modulation periods in the range of 30s to 240s. It has been proposed that frequency drift observed during each modulation is due to strong inward diffusion in energy of the proton ring distributions that generate these waves. As the inner edge of the ring distribution diffuses towards lower energies the band of unstable harmonics increases in frequency. If in the source region, for modulations with periods greater than say 100s, the inward energy diffusion should be observable in the HOPE proton data which has a cycle time of 24s.

  12. Encapsulating Mobile Proton Carriers into Structural Defects in Coordination Polymer Crystals: High Anhydrous Proton Conduction and Fuel Cell Application.

    PubMed

    Inukai, Munehiro; Horike, Satoshi; Itakura, Tomoya; Shinozaki, Ryota; Ogiwara, Naoki; Umeyama, Daiki; Nagarkar, Sanjog; Nishiyama, Yusuke; Malon, Michal; Hayashi, Akari; Ohhara, Takashi; Kiyanagi, Ryoji; Kitagawa, Susumu

    2016-07-13

    We describe the encapsulation of mobile proton carriers into defect sites in nonporous coordination polymers (CPs). The proton carriers were encapsulated with high mobility and provided high proton conductivity at 150 °C under anhydrous conditions. The high proton conductivity and nonporous nature of the CP allowed its application as an electrolyte in a fuel cell. The defects and mobile proton carriers were investigated using solid-state NMR, XAFS, XRD, and ICP-AES/EA. On the basis of these analyses, we concluded that the defect sites provide space for mobile uncoordinated H3PO4, H2PO4(-), and H2O. These mobile carriers play a key role in expanding the proton-hopping path and promoting the mobility of protons in the coordination framework, leading to high proton conductivity and fuel cell power generation. PMID:27324658

  13. TORC2 Structure and Function.

    PubMed

    Gaubitz, Christl; Prouteau, Manoel; Kusmider, Beata; Loewith, Robbie

    2016-06-01

    The target of rapamycin (TOR) kinase functions in two multiprotein complexes, TORC1 and TORC2. Although both complexes are evolutionarily conserved, only TORC1 is acutely inhibited by rapamycin. Consequently, only TORC1 signaling is relatively well understood; and, at present, only mammalian TORC1 is a validated drug target, pursued in immunosuppression and oncology. However, the knowledge void surrounding TORC2 is dissipating. Acute inhibition of TORC2 with small molecules is now possible and structural studies of both TORC1 and TORC2 have recently been reported. Here we review these recent advances as well as observations made from tissue-specific mTORC2 knockout mice. Together these studies help define TORC2 structure-function relationships and suggest that mammalian TORC2 may one day also become a bona fide clinical target. PMID:27161823

  14. Structure and functions of angiotensinogen

    PubMed Central

    Lu, Hong; Cassis, Lisa A; Kooi, Craig W Vander; Daugherty, Alan

    2016-01-01

    Angiotensinogen (AGT) is the sole precursor of all angiotensin peptides. Although AGT is generally considered as a passive substrate of the renin–angiotensin system, there is accumulating evidence that the regulation and functions of AGT are intricate. Understanding the diversity of AGT properties has been enhanced by protein structural analysis and animal studies. In addition to whole-body genetic deletion, AGT can be regulated in vivo by cell-specific procedures, adeno-associated viral approaches and antisense oligonucleotides. Indeed, the availability of these multiple manipulations of AGT in vivo has provided new insights into the multifaceted roles of AGT. In this review, the combination of structural and functional studies is highlighted to focus on the increasing recognition that AGT exerts effects beyond being a sole provider of angiotensin peptides. PMID:26888118

  15. Structural and Electrical Characterization of Protonic Acid Doped Polyaniline

    NASA Astrophysics Data System (ADS)

    Shaktawat, Vinodini; Saxena, Narendra S.; Sharma, Kananbala; Sharma, Thaneshwar P.

    2008-04-01

    Polyaniline doped with different protonic acids were chemically synthesized using ammonium persulfate (APS) as an oxidant. These samples were characterized through X-ray diffraction (XRD) and Fourier transform infrared (FTIR) spectroscopy, which confirms the amorphous nature and acid doping, respectively. Electrical conduction in these samples has been studied through the measurement of I-V characteristics at room temperature as well as in the temperature range from 313 K to 413 K. So obtained characteristic curves were found to be nonlinear. The conductivity of phosphoric acid doped polyaniline sample is higher as compared to HCl doped polyaniline and pure polyaniline. Temperature dependence of conductivity suggests a semiconducting nature with increase in temperature. Activation energies have been found to be 50.86, 25.74 and 21.05 meV for pure polyaniline (base), polyaniline doped with hydrochloric, phosphoric acid, respectively.

  16. Structure and Function of Glucansucrases

    NASA Astrophysics Data System (ADS)

    Dijkstra, B. W.; Vujičić-Žagar, A.

    2008-03-01

    Glucansucrases are relatively large (~160 kDa) extracellular enzymes produced by lactic acid bacteria. Using sucrose as a substrate they synthesize high molecular mass glucose polymers, called α-glucans, which allow the bacteria to adhere to surfaces and create a biofilm. The glucan polymers are of importance for the food and dairy industry as thickening and jellying agents. An overview is given of the current insights into the structure and functioning of these and related enzymes.

  17. Proton channel models

    PubMed Central

    Pupo, Amaury; Baez-Nieto, David; Martínez, Agustín; Latorre, Ramón; González, Carlos

    2014-01-01

    Voltage-gated proton channels are integral membrane proteins with the capacity to permeate elementary particles in a voltage and pH dependent manner. These proteins have been found in several species and are involved in various physiological processes. Although their primary topology is known, lack of details regarding their structures in the open conformation has limited analyses toward a deeper understanding of the molecular determinants of their function and regulation. Consequently, the function-structure relationships have been inferred based on homology models. In the present work, we review the existing proton channel models, their assumptions, predictions and the experimental facts that support them. Modeling proton channels is not a trivial task due to the lack of a close homolog template. Hence, there are important differences between published models. This work attempts to critically review existing proton channel models toward the aim of contributing to a better understanding of the structural features of these proteins. PMID:24755912

  18. Understanding structure, function, and mutations in the mitochondrial ATP synthase

    PubMed Central

    Xu, Ting; Pagadala, Vijayakanth; Mueller, David M.

    2015-01-01

    The mitochondrial ATP synthase is a multimeric enzyme complex with an overall molecular weight of about 600,000 Da. The ATP synthase is a molecular motor composed of two separable parts: F1 and Fo. The F1 portion contains the catalytic sites for ATP synthesis and protrudes into the mitochondrial matrix. Fo forms a proton turbine that is embedded in the inner membrane and connected to the rotor of F1. The flux of protons flowing down a potential gradient powers the rotation of the rotor driving the synthesis of ATP. Thus, the flow of protons though Fo is coupled to the synthesis of ATP. This review will discuss the structure/function relationship in the ATP synthase as determined by biochemical, crystallographic, and genetic studies. An emphasis will be placed on linking the structure/function relationship with understanding how disease causing mutations or putative single nucleotide polymorphisms (SNPs) in genes encoding the subunits of the ATP synthase, will affect the function of the enzyme and the health of the individual. The review will start by summarizing the current understanding of the subunit composition of the enzyme and the role of the subunits followed by a discussion on known mutations and their effect on the activity of the ATP synthase. The review will conclude with a summary of mutations in genes encoding subunits of the ATP synthase that are known to be responsible for human disease, and a brief discussion on SNPs. PMID:25938092

  19. Measuring Form Factors and Structure Functions with CLAS

    SciTech Connect

    G.P. Gilfoyle

    2007-09-10

    The physics program at the Thomas Jefferson National Accelerator Facility includes a strong effort to measure form factors and structure functions to probe the structure of hadronic matter, reveal the nature of confinement, and develop an understanding of atomic nuclei using quark-gluon degrees of freedom. The CLAS detector is a large acceptance device occupying one of the end stations. We discuss here two programs that use CLAS; measuring the magnetic form factor of the neutron and the virtual photon asymmetry of the proton. The form factor has been measured with unprecedented kinematic coverage and precision up to Q2=4.7 GeV2 and is consistent within 5%-10% of the dipole parameterization. The proton virtual photon asymmetry has been measured across a wide range in Bjorken x. The data exceed the SU(6)-symmetric quark prediction and show evidence of a smooth approach to the scaling limit prescribed by perturbative QCD.

  20. Highly ordered surface structure of large-scale porphyrin aggregates assembled from protonated TPP and water

    NASA Astrophysics Data System (ADS)

    Udal'tsov, Alexander V.; Bolshakova, Anastasia V.; Vos, Johannes G.

    2014-05-01

    Large-scale aggregates assembled from protonated meso-tetraphenylporphine (TPP) dimers and water have been investigated by IR and resonance Raman spectroscopy and also by scanning electron microscopy (SEM). It was found that the properties of water confined in the aggregates depend on the physical state of the support. When the aggregates were deposited on a solid CaF2 plate, they showed properties consistent with a quasi-crystalline structure. But when the aggregates were dispersed in oil, their IR characteristics were different; the vibration bands of the confined water were like those of water in liquid state. A doublet at about 1000 cm-1, components of which have been attributed to specific vibrations of H3O+ and H2O bound in the structure of water-porphyrin dimeric complex, was found in IR and resonance Raman spectra (λex = 441.6 nm) of protonated TPP aggregates. This doublet indicates the hydrogen ion involving in the vibrational system of water-porphyrin dimeric complex with hydrogen bonding by similar way as in so-called Zundel cation. The resonance Raman spectrum shows evidence for proton sharing between protonated water dimer and N groups of the pyrrole rings. SEM results indicate that the large-scale aggregates of the protonated porphyrin possess highly ordered structure, are only observed when using extremely pure water.

  1. The proton FL dipole approximation in the KMR and the MRW unintegrated parton distribution functions frameworks

    NASA Astrophysics Data System (ADS)

    Modarres, M.; Masouminia, M. R.; Hosseinkhani, H.; Olanj, N.

    2016-01-01

    In the spirit of performing a complete phenomenological investigation of the merits of Kimber-Martin-Ryskin (KMR) and Martin-Ryskin-Watt (MRW) unintegrated parton distribution functions (UPDF), we have computed the longitudinal structure function of the proton, FL (x, Q2), from the so-called dipole approximation, using the LO and the NLO-UPDF, prepared in the respective frameworks. The preparation process utilizes the PDF of Martin et al., MSTW2008-LO and MSTW2008-NLO, as the inputs. Afterwards, the numerical results are undergone a series of comparisons against the exact kt-factorization and the kt-approximate results, derived from the work of Golec-Biernat and Stasto, against each other and the experimental data from ZEUS and H1 Collaborations at HERA. Interestingly, our results show a much better agreement with the exact kt-factorization, compared to the kt-approximate outcome. In addition, our results are completely consistent with those prepared from embedding the KMR and MRW UPDF directly into the kt-factorization framework. One may point out that the FL, prepared from the KMR UPDF shows a better agreement with the exact kt-factorization. This is despite the fact that the MRW formalism employs a better theoretical description of the DGLAP evolution equation and has an NLO expansion. Such unexpected consequence appears, due to the different implementation of the angular ordering constraint in the KMR approach, which automatically includes the resummation of ln ⁡ (1 / x), BFKL logarithms, in the LO-DGLAP evolution equation.

  2. Characterizing the modulation transfer functions (MTFs) of proton & carbon radiography using GEANT4 monte carlo simulations

    NASA Astrophysics Data System (ADS)

    Oumano, Michael

    Proton and carbon therapy are expanding in popularity as a clinical modality of external beam radiotherapy due to their finite range in tissue. However, patient setup, tumor tracking, and range uncertainties all continue to cause problems in delivering treatment. The development of proton/carbon radiography offers the potential to rectify all three of these problems. Imaging the patient immediately before (or even during) treatment would aid in patient setup and tumor tracking. Radiographs can also provide range information, which would reduce range uncertainties. Finally, both proton and carbon beams deliver a smaller absorbed dose to patients than their photon counterparts, when used to produce images. The aim of this study was to investigate the spatial resolution of both proton (230 MeV and 330 MeV) and carbon (400MeV/nucleon) radiography via monte carlo simulations. This was done for both cases by characterizing their modulation transfers functions (MTFs) and taking the 10% points. Our results indicate that both types of radiography yield sub-millimeter resolution and that carbon yields the better spatial resolution.

  3. Theoretical study of the structures of flavin in different oxidation and protonation states

    SciTech Connect

    Zheng, Y.J.; Ornstein, R.L.

    1996-10-02

    Ab initio molecular orbital theory was used to investigate the structure of flavin in different oxidation and protonation states using lumiflavin as a model compound. According to our study. oxidized flavin is planar no matter what its protonation state or whether it participates in hydrogen bonding. The structures of flavin semiquinone radicals are planar or very close to planar, but the reduced flavin H{sub 3}Fl{sub red} (9) is bent with a ring puckering angle of 27.3{degree} along the N5 and N10 axis. The calculations indicate that N1 is the site of protonation for oxidized flavin, which is in agreement with several crystallographic studies. The calculated spin density distribution for flavin semiquinone radicals is also consistent with experimental results. Electrostatic potential derived charges at the RHF/6-31G{sup *} level of theory are also provided for both oxidized and reduced flavins. 34 refs., 4 figs., 5 tabs.

  4. Single-proton resonant states and the isospin dependence investigated by Green’s function relativistic mean field theory

    NASA Astrophysics Data System (ADS)

    Sun, T. T.; Niu, Z. M.; Zhang, S. Q.

    2016-08-01

    The relativistic mean field theory formulated with Green’s function method (RMF-GF) is applied to investigate single-proton resonant states and isospin dependence. The calculated energies and widths for the single-proton resonant states in {}120{{Sn}} are in good agreement with previous investigations. The single-proton resonant states of the Sn isotopes and the N = 82 isotones are systematically studied and it is shown that the calculated energies and widths decrease monotonically with the increase of neutron number while increase monotonically with the increase of proton number. To further examine the evolutions of the single-proton resonant states, their dependence on the depth, radius and diffuseness of nuclear potential is investigated with the help of an analytic Woods-Saxon potential, and it is found that the increase of radius plays the most important role in the cross phenomenon appearing in the single-proton resonant states of the Sn isotopes.

  5. Structural Determinants of Arrestin Functions

    PubMed Central

    Gurevich, Vsevolod V.; Gurevich, Eugenia V.

    2015-01-01

    Arrestins are a small protein family with only four members in mammals. Arrestins demonstrate an amazing versatility, interacting with hundreds of different G protein-coupled receptor (GPCR) subtypes, numerous nonreceptor signaling proteins, and components of the internalization machinery, as well as cytoskeletal elements, including regular microtubules and centrosomes. Here, we focus on the structural determinants that mediate various arrestin functions. The receptor-binding elements in arrestins were mapped fairly comprehensively, which set the stage for the construction of mutants targeting particular GPCRs. The elements engaged by other binding partners are only now being elucidated and in most cases we have more questions than answers. Interestingly, even very limited and imprecise identification of structural requirements for the interaction with very few other proteins has enabled the development of signaling-biased arrestin mutants. More comprehensive understanding of the structural underpinning of different arrestin functions will pave the way for the construction of arrestins that can link the receptor we want to the signaling pathway of our choosing. PMID:23764050

  6. New nanocomposite hybrid inorganic-organic proton-conducting membranes based on functionalized silica and PTFE.

    PubMed

    Di Noto, Vito; Piga, Matteo; Giffin, Guinevere A; Negro, Enrico; Furlan, Claudio; Vezzù, Keti

    2012-09-01

    Two types of new nanocomposite proton-exchange membranes, consisting of functionalized and pristine nanoparticles of silica and silicone rubber (SR) embedded in a polytetrafluoroethylene (PTFE) matrix, were prepared. The membrane precursor was obtained from a mechanical rolling process, and the SiO₂ nanoparticles were functionalized by soaking the membranes in a solution of 2-(4-chlorosulfonylphenyl)ethyl trichlorosilane (CSPhEtCS). The membranes exhibit a highly compact morphology and a lack of fibrous PTFE. At 125 °C, the membrane containing the functionalized nanoparticles has an elastic modulus (2.2 MPa) that is higher than that of pristine Nafion (1.28 MPa) and a conductivity of 3.6×10⁻³  S cm⁻¹ despite a low proton-exchange capacity (0.11 meq g⁻¹). The good thermal and mechanical stability and conductivity at T>100 °C make these membranes a promising low-cost material for application in proton-exchange membrane fuel cells operating at temperatures higher than 100 °C. PMID:22807005

  7. The structure and function of fungal cells

    NASA Technical Reports Server (NTRS)

    Nozawa, Y.

    1984-01-01

    The structure and function of fungal cell walls were studied with particular emphasis on dermatophytes. Extraction, isolation, analysis, and observation of the cell wall structure and function were performed. The structure is described microscopically and chemically.

  8. High energy proton-proton elastic scattering at the Large Hadron Collider and nucleon structure

    NASA Astrophysics Data System (ADS)

    Luddy, Richard Joseph

    To gain insight into the structure of the nucleon, we pursue the development of the phenomenological model of Islam et al. (IIFS model) for high energy elastic pp and p¯p scattering. We determine the energy dependence of the parameters of the IIFS model using the available elastic differential cross section data from SPS Collider and Tevatron and the known asymptotic behavior of sigmatot (s) and rho(s) from dispersion relation calculations and more recent analyses of Cudell et al. (COMPETE Collaboration). Next, we incorporate a high energy elastic valence quark-quark scattering amplitude into the model based on BFKL pomeron to describe small impact parameter (large | t|) pp collisions. Finally, we predict the pp elastic differential cross section at the unprecedented c.m. energy of s = 14.0 TeV at the Large Hadron Collider (LHC). This prediction assumes crucial significance---because of an approved experiment at LHC: TOTal and Elastic Measurement (TOTEM). The TOTEM group plans to measure pp elastic dsigma/dt at 14.0 TeV all the way from momentum transfer |t| = 0 to |t| ≃ 10 GeV 2. Their measurement will stringently test not only the diffraction and o-exchange descriptions of the original IIFS model, but also the additional valence quark-quark scattering contribution that we find to be dominant for large |t|. Successful quantitative verification of the predicted dsigma/dt will mean that our picture of the nucleon with an outer cloud of qq¯ condensed ground state, an inner core of topological baryonic charge, and a still smaller core of massless valence quarks provides a realistic description of nucleon structure.

  9. Functional nanometer-scale structures

    NASA Astrophysics Data System (ADS)

    Chan, Tsz On Mario

    Nanometer-scale structures have properties that are fundamentally different from their bulk counterparts. Much research effort has been devoted in the past decades to explore new fabrication techniques, model the physical properties of these structures, and construct functional devices. The ability to manipulate and control the structure of matter at the nanoscale has made many new classes of materials available for the study of fundamental physical processes and potential applications. The interplay between fabrication techniques and physical understanding of the nanostructures and processes has revolutionized the physical and material sciences, providing far superior properties in materials for novel applications that benefit society. This thesis consists of two major aspects of my graduate research in nano-scale materials. In the first part (Chapters 3--6), a comprehensive study on the nanostructures based on electrospinning and thermal treatment is presented. Electrospinning is a well-established method for producing high-aspect-ratio fibrous structures, with fiber diameter ranging from 1 nm--1 microm. A polymeric solution is typically used as a precursor in electrospinning. In our study, the functionality of the nanostructure relies on both the nanostructure and material constituents. Metallic ions containing precursors were added to the polymeric precursor following a sol-gel process to prepare the solution suitable for electrospinning. A typical electrospinning process produces as-spun fibers containing both polymer and metallic salt precursors. Subsequent thermal treatments of the as-spun fibers were carried out in various conditions to produce desired structures. In most cases, polymer in the solution and the as-spun fibers acted as a backbone for the structure formation during the subsequent heat treatment, and were thermally removed in the final stage. Polymers were also designed to react with the metallic ion precursors during heat treatment in some

  10. Neutron Crystal Structure of RAS GTPase Puts in Question the Protonation State of the GTP γ-Phosphate.

    PubMed

    Knihtila, Ryan; Holzapfel, Genevieve; Weiss, Kevin; Meilleur, Flora; Mattos, Carla

    2015-12-25

    RAS GTPase is a prototype for nucleotide-binding proteins that function by cycling between GTP and GDP, with hydrogen atoms playing an important role in the GTP hydrolysis mechanism. It is one of the most well studied proteins in the superfamily of small GTPases, which has representatives in a wide range of cellular functions. These proteins share a GTP-binding pocket with highly conserved motifs that promote hydrolysis to GDP. The neutron crystal structure of RAS presented here strongly supports a protonated γ-phosphate at physiological pH. This counters the notion that the phosphate groups of GTP are fully deprotonated at the start of the hydrolysis reaction, which has colored the interpretation of experimental and computational data in studies of the hydrolysis mechanism. The neutron crystal structure presented here puts in question our understanding of the pre-catalytic state associated with the hydrolysis reaction central to the function of RAS and other GTPases. PMID:26515069

  11. How well do we know the neutron structure function?

    SciTech Connect

    J. Arrington, J. G. Rubin, W. Melnitchouk

    2012-06-01

    We present a detailed analysis of the uncertainty in the neutron F{sub 2}n structure function extracted from inclusive deuteron and proton deep-inelastic scattering data. The analysis includes experimental uncertainties as well as uncertainties associated with the deuteron wave function, nuclear smearing, and nucleon off-shell corrections. Consistently accounting for the Q{sup 2} dependence of the data and calculations, and restricting the nuclear corrections to microscopic models of the deuteron, we find significantly smaller uncertainty in the extracted F{sub 2}n/F{sub 2}p ratio than in previous analyses. In addition to yielding an improved extraction of the neutron structure function, this analysis also provides an important baseline that will allow future, model-independent extractions of neutron structure to be used to examine nuclear medium effects in the the deuteron.

  12. Understanding the proton radius puzzle: Nuclear structure effects in light muonic atoms

    NASA Astrophysics Data System (ADS)

    Ji, Chen; Hernandez, Oscar Javier; Nevo Dinur, Nir; Bacca, Sonia; Barnea, Nir

    2016-03-01

    We present calculations of nuclear structure effects to the Lamb shift in light muonic atoms. We adopt a modern ab-initio approach by combining state-of-the-art nuclear potentials with the hyperspherical harmonics method. Our calculations are instrumental to the determination of nuclear charge radii in the Lamb shift measurements, which will shed light on the proton radius puzzle.

  13. {gamma}-strength functions in {sup 60}Ni from two-step cascades following proton capture

    SciTech Connect

    Voinov, A.; Grimes, S. M.; Brune, C. R.; Massey, T. N.; Schiller, A.; Guttormsen, M.; Larsen, A. C.; Siem, S.

    2010-02-15

    The two-step cascade method previously used in neutron-capture experiments is now applied to a proton-capture reaction. The spectrum of two-step cascades populating the first 2{sup +} level of {sup 60}Ni has been measured with the {sup 59}Co(p,2{gamma}){sup 60}Ni reaction. The simulation technique used for the spectrum analysis allows one to reveal the range of possible shapes of both E1 and M1 {gamma}-strength functions. The low-energy enhancement previously observed in {sup 3}He-induced reactions is seen to appear in M1 strength functions of {sup 60}Ni.

  14. Toward a chemical mechanism of proton pumping by the B-type cytochrome c oxidases: Application of Density Functional Theory to cytochrome ba3 of Thermus thermophilus

    PubMed Central

    Fee, James A.; Case, David A.; Noodleman, Louis

    2009-01-01

    A mechanism for proton pumping by the B-type cytochrome c oxidases is presented in which one proton is pumped in conjunction with the weakly-exergonic, two-electron reduction of Fe-bound O2 to the Fe-Cu bridging peroxodianion, and three protons are pumped in conjunction with the highly-exergonic, two-electron reduction of Fe(III)-−O-O−-Cu(II) to form water and the active oxidized enzyme, Fe(III)-−OH, Cu(II). The scheme is based on the active site structure of cytochrome ba3 from Thermus thermophilus, which is considered to be both necessary and sufficient for coupled O2 reduction and proton pumping when appropriate gates are in place (not included in the model). Fourteen detailed structures obtained from DFT geometry optimization are presented that are reasonably thought to occur during the four-electron reduction of O2. Each proton pumping step takes place when a proton resides on the imidazole ring of I-His376 and the large active site cluster has a net charge of +1 due to an uncompensated, positive charge formally associated with CuB. Density functional theory (DFT) of four types was applied to determine the energy of each intermediate, and standard thermochemical approaches were used to obtain the reaction free energies for each step in the catalytic cycle. This application of DFT generally conforms with previously suggested criteria for a valid model [P. E. M. Siegbahn & M. A. R. Blomberg (2000) 100 421 - 437] and, shows how the chemistry of O2-reduction in the heme a3-CuB dinuclear center can be harnessed to generate an electrochemical proton gradient across the lipid bilayer. PMID:18928258

  15. Fine structure in proton radioactivity: An accurate tool to ascertain the breaking of axial symmetry in {sup 145}Tm

    SciTech Connect

    Arumugam, P.; Ferreira, L. S.; Maglione, E.

    2008-10-15

    With a proper formalism for proton emission from triaxially deformed nuclei, we perform exact calculations of decay widths for the decays to ground and first excited 2{sup +} states in the daughter nucleus. Our results for rotational spectrum, decay width and fine structure in the case of the nucleus {sup 145}Tm lead for the first time to an accurate identification of triaxial deformation using proton emission. This work also puts in evidence the advantage of proton emission over the conventional probes to study nuclear structure at the proton drip-line.

  16. Controlled protonation of iron-molybdenum cofactor by nitrogenase: a structural and theoretical analysis.

    PubMed Central

    Durrant, M C

    2001-01-01

    Qualitative molecular modelling has been used to identify possible routes for transfer of protons from the surface of the nitrogenase protein to the iron-molybdenum cofactor (FeMoco) and to substrates during catalysis. Three proton-transfer routes have been identified; a water-filled channel running from the protein exterior to the homocitrate ligand of FeMoco, and two hydrogen-bonded chains to specific FeMoco sulphur atoms. It is suggested that the water channel is used for multiple proton deliveries to the substrate, as well as in diffusion of products and substrates between FeMoco and the bulk solvent, whereas the two hydrogen-bonded chains each allow a single proton to be added to, and subsequently depart from, FeMoco during the catalytic cycle. Possible functional differences in the proton-transfer channels are discussed in terms of assessment of the protein environment and specific hydrogen-bonding effects. The implications of these observations are discussed in terms of the suppression of wasteful production of dihydrogen by nitrogenase and the Lowe-Thorneley scheme for dinitrogen reduction. PMID:11311117

  17. Color transparency and the structure of the proton in quantum chromodynamics

    SciTech Connect

    Brodsky, S.J.

    1989-06-01

    Many anomalies suggest that the proton itself is a much more complex object than suggested by simple non-relativistic quark models. Recent analyses of the proton distribution amplitude using QCD sum rules points to highly-nontrivial proton structure. Solutions to QCD in one-space and one-time dimension suggest that the momentum distributions of non-valence quarks in the hadrons have a non-trivial oscillatory structure. The data seems also to be suggesting that the intrinsic'' bound state structure of the proton has a non-negligible strange and charm quark content, in addition to the extrinsic'' sources of heavy quarks created in the collision itself. As we shall see in this lecture, the apparent discrepancies with experiment are not so much a failure of QCD, but rather symptoms of the complexity and richness of the theory. An important tool for analyzing this complexity is the light-cone Fock state representation of hadron wavefunctions, which provides a consistent but convenient framework for encoding the features of relativistic many-body systems in quantum field theory. 121 refs., 44 figs., 1 tab.

  18. Structure and substrate ion binding in the sodium/proton antiporter PaNhaP

    PubMed Central

    Wöhlert, David; Kühlbrandt, Werner; Yildiz, Özkan

    2014-01-01

    Sodium/proton antiporters maintain intracellular pH and sodium levels. Detailed structures of antiporters with bound substrate ions are essential for understanding how they work. We have resolved the substrate ion in the dimeric, electroneutral sodium/proton antiporter PaNhaP from Pyrococcus abyssi at 3.2 Å, and have determined its structure in two different conformations at pH 8 and pH 4. The ion is coordinated by three acidic sidechains, a water molecule, a serine and a main-chain carbonyl in the unwound stretch of trans-membrane helix 5 at the deepest point of a negatively charged cytoplasmic funnel. A second narrow polar channel may facilitate proton uptake from the cytoplasm. Transport activity of PaNhaP is cooperative at pH 6 but not at pH 5. Cooperativity is due to pH-dependent allosteric coupling of protomers through two histidines at the dimer interface. Combined with comprehensive transport studies, the structures of PaNhaP offer unique new insights into the transport mechanism of sodium/proton antiporters. DOI: http://dx.doi.org/10.7554/eLife.03579.001 PMID:25426802

  19. Role of the bound-state wave function in capture-loss rates: Slow proton in an electron gas

    SciTech Connect

    Alducin, M.; Nagy, I.

    2003-07-01

    Capture and loss rates for protons moving in an electron gas are calculated using many-body perturbation theory. The role of the form of the bound-state wave function for weakly bound states around the proton is analyzed. We find significant differences (up to a factor of 2 higher) in the values of Auger capture and loss rates when using Hulthen-type instead of hydrogenic wave functions. Its relevance in stopping power is briefly discussed.

  20. Interfacial Structure and Proton Conductivity of Nafion at the Pt-Deposited Surface.

    PubMed

    Ono, Yutaro; Nagao, Yuki

    2016-01-12

    Understanding the Nafion-Pt interface structure is important because fuel cell reactions occur at the three-phase boundary. Infrared (IR) p-polarized multiple-angle incidence resolution spectrometry (p-MAIRS) technique was used to investigate the in-plane (IP) and out-of-plane (OP) spectra in the identical substrate. Our previous study revealed that the proton conductivity of the Nafion thin films decreased at the MgO and SiO2 surfaces. We proposed that the origin for the lower proton conductivity can be derived from the highly oriented structure at the interface. However, the interface structure of the Nafion-Pt interface remains unclear. In this study, Nafion thin films were prepared by spin-coating on a Pt-deposited MgO substrates. The IP spectrum exhibited a well-known spectrum, but the OP spectrum was quite differed considerably from the IP spectrum. Furthermore, thickness dependence of the degree of orientation for this OP band was observed at the Nafion-Pt interface. This OP band can be assigned as the vibration mode of the mixture of the CF2 and sulfonic acid groups. At the low-RH region, proton conductivity of the Nafion thin film on the Pt-deposited surface was 1 order of magnitude higher than that on the SiO2 surface. Furthermore, the activation energy was 0.4-0.5 eV, which is lower than that of the SiO2 surface. These results, which suggest that the Pt surface influenced the proton transport property of Nafion thin film, can contribute to understand the relationship between the proton transport property and thin film structure on the Pt-deposited surface at the three-phase boundary for fuel cells. PMID:26653839

  1. Functional evolution of nuclear structure

    PubMed Central

    Dawson, Scott C.

    2011-01-01

    The evolution of the nucleus, the defining feature of eukaryotic cells, was long shrouded in speculation and mystery. There is now strong evidence that nuclear pore complexes (NPCs) and nuclear membranes coevolved with the endomembrane system, and that the last eukaryotic common ancestor (LECA) had fully functional NPCs. Recent studies have identified many components of the nuclear envelope in living Opisthokonts, the eukaryotic supergroup that includes fungi and metazoan animals. These components include diverse chromatin-binding membrane proteins, and membrane proteins with adhesive lumenal domains that may have contributed to the evolution of nuclear membrane architecture. Further discoveries about the nucleoskeleton suggest that the evolution of nuclear structure was tightly coupled to genome partitioning during mitosis. PMID:22006947

  2. Structures and Functions of Oligosaccharins

    SciTech Connect

    Albersheim, Peter

    1995-12-01

    We have made considerable progress during the 2.5 year funding period just ending in our studies of the structures and functions of oligosaccharide signal molecules (oligosaccharins). We have emphasized studies of the enzymes that solubilize, process, and degrade oligosaccharins and of the proteins that inhibit those enzymes. We have been especially interested in elucidating how oligosaccharins and their processing enzymes participate in determining the outcome of challenges to plants by pathogenic microbes. We have studied, to a lesser extent, the roles of oligosaccharins in plant growth and development. Abstracts of papers describing results acquired with support from this grant that have been published, submitted, or in preparation are presented to summarize the progress made during the last two and one half years. The report highlights the most important contributions made in our oiigosaccharin research during this time period, and the corresponding abstract is referenced. Results of work in progress are described primarily in conjunction with our application for continued support.

  3. Rotavirus gene structure and function.

    PubMed Central

    Estes, M K; Cohen, J

    1989-01-01

    Knowledge of the structure and function of the genes and proteins of the rotaviruses has expanded rapidly. Information obtained in the last 5 years has revealed unexpected and unique molecular properties of rotavirus proteins of general interest to virologists, biochemists, and cell biologists. Rotaviruses share some features of replication with reoviruses, yet antigenic and molecular properties of the outer capsid proteins, VP4 (a protein whose cleavage is required for infectivity, possibly by mediating fusion with the cell membrane) and VP7 (a glycoprotein), show more similarities with those of other viruses such as the orthomyxoviruses, paramyxoviruses, and alphaviruses. Rotavirus morphogenesis is a unique process, during which immature subviral particles bud through the membrane of the endoplasmic reticulum (ER). During this process, transiently enveloped particles form, the outer capsid proteins are assembled onto particles, and mature particles accumulate in the lumen of the ER. Two ER-specific viral glycoproteins are involved in virus maturation, and these glycoproteins have been shown to be useful models for studying protein targeting and retention in the ER and for studying mechanisms of virus budding. New ideas and approaches to understanding how each gene functions to replicate and assemble the segmented viral genome have emerged from knowledge of the primary structure of rotavirus genes and their proteins and from knowledge of the properties of domains on individual proteins. Localization of type-specific and cross-reactive neutralizing epitopes on the outer capsid proteins is becoming increasingly useful in dissecting the protective immune response, including evaluation of vaccine trials, with the practical possibility of enhancing the production of new, more effective vaccines. Finally, future analyses with recently characterized immunologic and gene probes and new animal models can be expected to provide a basic understanding of what regulates the

  4. Transport properties of proton-exchange membranes: Effect of supercritical-fluid processing and chemical functionality

    NASA Astrophysics Data System (ADS)

    Pulido Ayazo

    conductivity, even with blends of these and blends with Nafion membranes. Other alternative studied was the functionalization of the membranes SIBS with metallic cations, which decreased the methanol permeability in the membranes containing the cations Mg2+, Zn2+ and Al 3+, while the proton conductivity was maintained more or less constant. The permeation of methanol vapor was investigated and the behavior through the membranes studied followed a pattern of Fick's Law, while the pattern shown by the permeation in liquid phase was non-Fickian.

  5. Next-to-leading-order constituent quark structure and hadronic structure functions

    NASA Astrophysics Data System (ADS)

    Arash, Firooz; Khorramian, Ali N.

    2003-04-01

    We utilize the existing next-to-leading-order (NLO) formalism to calculate the partonic structure of a constituent quark. The structure of any hadron can be obtained thereafter using a convolution method. Such a procedure is used to generate the structure functions of protons and pions in NLO, neglecting certain corrections to ΛQCD. It is shown that while the constituent quark structure is generated purely perturbatively and accounts for the most part of the hadronic structure, there is a few percent contribution coming from the nonperturbative sector in the hadronic structure. This contribution plays the key role in explaining the SU(2) symmetry breaking of the nucleon sea and the observed violation of the Gottfried sum rule. These effects are calculated. We obtained an excellent agreement with the experimental data in a wide range of x=[10-6,1] and Q2=[0.5,5000] GeV2 for the proton structure function. We have also calculated pion structure and compared it with the existing data. Again, the model calculations agree rather well with the data from experiment.

  6. Airway Gland Structure and Function.

    PubMed

    Widdicombe, Jonathan H; Wine, Jeffrey J

    2015-10-01

    Submucosal glands contribute to airway surface liquid (ASL), a film that protects all airway surfaces. Glandular mucus comprises electrolytes, water, the gel-forming mucin MUC5B, and hundreds of different proteins with diverse protective functions. Gland volume per unit area of mucosal surface correlates positively with impaction rate of inhaled particles. In human main bronchi, the volume of the glands is ∼ 50 times that of surface goblet cells, but the glands diminish in size and frequency distally. ASL and its trapped particles are removed from the airways by mucociliary transport. Airway glands have a tubuloacinar structure, with a single terminal duct, a nonciliated collecting duct, then branching secretory tubules lined with mucous cells and ending in serous acini. They allow for a massive increase in numbers of mucus-producing cells without replacing surface ciliated cells. Active secretion of Cl(-) and HCO3 (-) by serous cells produces most of the fluid of gland secretions. Glands are densely innervated by tonically active, mutually excitatory airway intrinsic neurons. Most gland mucus is secreted constitutively in vivo, with large, transient increases produced by emergency reflex drive from the vagus. Elevations of [cAMP]i and [Ca(2+)]i coordinate electrolyte and macromolecular secretion and probably occur together for baseline activity in vivo, with cholinergic elevation of [Ca(2+)]i being mainly responsive for transient increases in secretion. Altered submucosal gland function contributes to the pathology of all obstructive diseases, but is an early stage of pathogenesis only in cystic fibrosis. PMID:26336032

  7. STAS Domain Structure and Function

    PubMed Central

    Sharma, Alok K.; Rigby, Alan C.; Alper, Seth L.

    2011-01-01

    Pendrin shares with nearly all SLC26/SulP anion transporters a carboxy-terminal cytoplasmic segment organized around a Sulfate Transporter and Anti-Sigma factor antagonist (STAS) domain. STAS domains of divergent amino acid sequence exhibit a conserved fold of 4 β strands interspersed among 5 α helices. The first STAS domain proteins studied were single-domain anti-sigma factor antagonists (anti-anti-σ). These anti-anti-σ indirectly stimulate bacterial RNA polymerase by inactivating inhibitory anti-σ kinases, liberating σ factors to direct specific transcription of target genes or operons. Some STAS domains are nucleotide-binding phosphoproteins or nucleotidases. Others are interaction/transduction modules within multidomain sensors of light, oxygen and other gasotransmitters, cyclic nucleotides, inositol phosphates, and G proteins. Additional multidomain STAS protein sequences suggest functions in sensing, metabolism, or transport of nutrients such as sugars, amino acids, lipids, anions, vitamins, or hydrocarbons. Still other multidomain STAS polypeptides include histidine and serine/threonine kinase domains and ligand-activated transcription factor domains. SulP/SLC26 STAS domains and adjacent sequences interact with other transporters, cytoskeletal scaffolds, and with enzymes metabolizing transported anion substrates, forming putative metabolons. STAS domains are central to membrane targeting of many SulP/SLC26 anion transporters, and STAS domain mutations are associated with at least three human recessive diseases. This review summarizes STAS domain structure and function. PMID:22116355

  8. Proton stopping using a full conserving dielectric function in plasmas at any degeneracy

    SciTech Connect

    Barriga-Carrasco, Manuel D.

    2010-10-15

    In this work, we present a dielectric function including the three conservation laws (density, momentum and energy) when we take into account electron-electron collisions in a plasma at any degeneracy. This full conserving dielectric function (FCDF) reproduces the random phase approximation (RPA) and Mermin ones, which confirms this outcome. The FCDF is applied to the determination of the proton stopping power. Differences among diverse dielectric functions in the proton stopping calculation are minimal if the plasma electron collision frequency is not high enough. These discrepancies can rise up to 2% between RPA values and the FCDF ones, and to 8% between the Mermin ones and FCDF ones. The similarity between RPA and FCDF results is not surprising, as all conservation laws are also considered in RPA dielectric function. Even for plasmas with low collision frequencies, those discrepancies follow the same behavior as for plasmas with higher frequencies. Then, discrepancies do not depend on the plasma degeneracy but essentially do on the value of the plasma collision frequency.

  9. Constructing Ionic Liquid-Filled Proton Transfer Channels within Nanocomposite Membrane by Using Functionalized Graphene Oxide.

    PubMed

    Wu, Wenjia; Li, Yifan; Chen, Pingping; Liu, Jindun; Wang, Jingtao; Zhang, Haoqin

    2016-01-13

    Herein, nanocomposite membranes are fabricated based on functionalized graphene oxides (FGOs) and sulfonated poly(ether ether ketone) (SPEEK), followed by being impregnated with imidazole-type ionic liquid (IL). The functional groups (acidic group or basic group) on FGOs generate strong interfacial interactions with SPEEK chains and then adjust their motion and stacking. As a result, the nanocomposite membranes possess tunable interfacial domains as determined by its free volume characteristic, which provides regulated location for IL storage. The stored ILs act as hopping sites for water-free proton conduction along the FGO-constructed interfacial channels. The microstructure at SPEEK-FGO interface governs the IL uptake and distribution in nanocomposite membrane. Different from GO and vinyl imidazole functionalized GO (VGO), the presence of acidic (-SO3H) groups confers the p-styrenesulfonic acid functionalized GO (SGO) incorporated nanocomposite membrane loose interface and strong electrostatic attraction with imidazole-type IL, imparting an enhanced IL uptake and anhydrous proton conductivity. Nanocomposite membrane containing 7.5% SGO attains the maximum IL uptake of 73.7% and hence the anhydrous conductivity of 21.9 mS cm(-1) at 150 °C, more than 30 times that of SPEEK control membrane (0.69 mS cm(-1)). In addition, SGOs generate electrostatic attractions to the ILs confined within SGO-SPEEK interface, affording the nanocomposite membrane enhanced IL retention ability. PMID:26666712

  10. Functional and Photochemical Characterization of a Light-Driven Proton Pump from the Gammaproteobacterium Pantoea vagans.

    PubMed

    Sudo, Yuki; Yoshizawa, Susumu

    2016-05-01

    Photoactive retinal proteins are widely distributed throughout the domains of the microbial world (i.e., bacteria, archaea, and eukarya). Here we describe three retinal proteins belonging to a phylogenetic clade with a unique DTG motif. Light-induced decrease in the environmental pH and its inhibition by carbonyl cyanide m-chlorophenylhydrazone revealed that these retinal proteins function as light-driven outward electrogenic proton pumps. We further characterized one of these proteins, Pantoea vagans rhodopsin (PvR), spectroscopically. Visible spectroscopy and high-performance liquid chromatography revealed that PvR has an absorption maximum at 538 nm with the retinal chromophore predominantly in the all-trans form (>90%) under both dark and light conditions. We estimated the pKa values of the protonated Schiff base of the retinal chromophore and its counterion as approximately 13.5 and 2.1, respectively, by using pH titration experiments, and the photochemical reaction cycle of PvR was measured by time-resolved flash-photolysis in the millisecond timeframe. We observed a blue-shifted and a red-shifted intermediate, which we assigned as M-like and O-like intermediates, respectively. Decay of the M-like intermediate was highly sensitive to environmental pH, suggesting that proton uptake is coupled to decay of the M-like intermediate. From these results, we propose a putative model for the photoreaction of PvR. PMID:26970049

  11. Computer Modeling of the Earliest Cellular Structures and Functions

    NASA Astrophysics Data System (ADS)

    Pohorille, Andrew

    2000-03-01

    In the absence of extinct or extant record of protocells (the earliest ancestors of contemporary cells), the most direct way to test ourunderstanding of the origin of cellular life is to construct laboratory models of protocells. Such efforts are currently underway in the NASA Astrobiology Program. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures and developing designs for molecules that perform protocellular functions. Many of these functions, such as import of nutrients, capture and storage of energy, and response to changes in the environment are carried out by proteins bound to membranes. We will discuss a series of large-scale, molecular-level computer simulations which demonstrate (a) how small proteins (peptides)organize themselves into ordered structures at water-membrane interfaces and insert into membranes, (b) how these peptides aggregate to form membrane-spanning structures (e.g. channels), and (c) by what mechanisms such aggregates perform essential protocellular functions, such as proton transport of protons across cell walls, a key step in cellular bioenergetics. The simulations were performed using the molecular dynamics method, in which Newton's equations of motion for each atom in the system are solved iteratively. The problems of interest required simulations on multi-nanosecond time scales, which corresponded to 10^6-10^8 time steps.

  12. Computer Modeling of the Earliest Cellular Structures and Functions

    NASA Technical Reports Server (NTRS)

    Pohorille, Andrew; Chipot, Christophe; Schweighofer, Karl

    2000-01-01

    In the absence of extinct or extant record of protocells (the earliest ancestors of contemporary cells). the most direct way to test our understanding of the origin of cellular life is to construct laboratory models of protocells. Such efforts are currently underway in the NASA Astrobiology Program. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures and developing designs for molecules that perform proto-cellular functions. Many of these functions, such as import of nutrients, capture and storage of energy. and response to changes in the environment are carried out by proteins bound to membrane< We will discuss a series of large-scale, molecular-level computer simulations which demonstrate (a) how small proteins (peptides) organize themselves into ordered structures at water-membrane interfaces and insert into membranes, (b) how these peptides aggregate to form membrane-spanning structures (eg. channels), and (c) by what mechanisms such aggregates perform essential proto-cellular functions, such as proton transport of protons across cell walls, a key step in cellular bioenergetics. The simulations were performed using the molecular dynamics method, in which Newton's equations of motion for each item in the system are solved iteratively. The problems of interest required simulations on multi-nanosecond time scales, which corresponded to 10(exp 6)-10(exp 8) time steps.

  13. Technique for sparing previously irradiated critical normal structures in salvage proton craniospinal irradiation

    PubMed Central

    2013-01-01

    Background Cranial reirradiation is clinically appropriate in some cases but cumulative radiation dose to critical normal structures remains a practical concern. The authors developed a simple technique in 3D conformal proton craniospinal irradiation (CSI) to block organs at risk (OAR) while minimizing underdosing of adjacent target brain tissue. Methods Two clinical cases illustrate the use of proton therapy to provide salvage CSI when a previously irradiated OAR required sparing from additional radiation dose. The prior radiation plan was coregistered to the treatment planning CT to create a planning organ at risk volume (PRV) around the OAR. Right and left lateral cranial whole brain proton apertures were created with a small block over the PRV. Then right and left lateral “inverse apertures” were generated, creating an aperture opening in the shape of the area previously blocked and blocking the area previously open. The inverse aperture opening was made one millimeter smaller than the original block to minimize the risk of dose overlap. The inverse apertures were used to irradiate the target volume lateral to the PRV, selecting a proton beam range to abut the 50% isodose line against either lateral edge of the PRV. Together, the 4 cranial proton fields created a region of complete dose avoidance around the OAR. Comparative photon treatment plans were generated with opposed lateral X-ray fields with custom blocks and coplanar intensity modulated radiation therapy optimized to avoid the PRV. Cumulative dose volume histograms were evaluated. Results Treatment plans were developed and successfully implemented to provide sparing of previously irradiated critical normal structures while treating target brain lateral to these structures. The absence of dose overlapping during irradiation through the inverse apertures was confirmed by film. Compared to the lateral X-ray and IMRT treatment plans, the proton CSI technique improved coverage of target brain tissue

  14. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

    PubMed Central

    Boughlala, Zakaria; Fonseca Guerra, Célia

    2016-01-01

    Abstract We have analyzed the structure and bonding of gas‐phase Cl−X and [HCl−X]+ complexes for X+= H+, CH3 +, Li+, and Na+, using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl− and HCl for the various cations. The Cl−X bond becomes longer and weaker along X+ = H+, CH3 +, Li+, and Na+. Our main purpose is to understand the heterolytic bonding mechanism behind the intrinsic (i.e., in the absence of solvent) alkali metal cation affinities (AMCA) and how this compares with and differs from those of the proton affinity (PA) and methyl cation affinity (MCA). Our analyses are based on Kohn–Sham molecular orbital (KS‐MO) theory in combination with a quantitative energy decomposition analysis (EDA) that pinpoints the importance of the different features in the bonding mechanism. Orbital overlap appears to play an important role in determining the trend in cation affinities. PMID:27551660

  15. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism.

    PubMed

    Boughlala, Zakaria; Fonseca Guerra, Célia; Bickelhaupt, F Matthias

    2016-06-01

    We have analyzed the structure and bonding of gas-phase Cl-X and [HCl-X](+) complexes for X(+)= H(+), CH3 (+), Li(+), and Na(+), using relativistic density functional theory (DFT). We wish to establish a quantitative trend in affinities of the anionic and neutral Lewis bases Cl(-) and HCl for the various cations. The Cl-X bond becomes longer and weaker along X(+) = H(+), CH3 (+), Li(+), and Na(+). Our main purpose is to understand the heterolytic bonding mechanism behind the intrinsic (i.e., in the absence of solvent) alkali metal cation affinities (AMCA) and how this compares with and differs from those of the proton affinity (PA) and methyl cation affinity (MCA). Our analyses are based on Kohn-Sham molecular orbital (KS-MO) theory in combination with a quantitative energy decomposition analysis (EDA) that pinpoints the importance of the different features in the bonding mechanism. Orbital overlap appears to play an important role in determining the trend in cation affinities. PMID:27551660

  16. Tracking the Structural and Electronic Configurations of a Cobalt Proton Reduction Catalyst in Water.

    PubMed

    Moonshiram, Dooshaye; Gimbert-Suriñach, Carolina; Guda, Alexander; Picon, Antonio; Lehmann, C Stefan; Zhang, Xiaoyi; Doumy, Gilles; March, Anne Marie; Benet-Buchholz, Jordi; Soldatov, Alexander; Llobet, Antoni; Southworth, Stephen H

    2016-08-24

    X-ray transient absorption spectroscopy (X-TAS) has been used to study the light-induced hydrogen evolution reaction catalyzed by a tetradentate macrocyclic cobalt complex with the formula [LCo(III)Cl2](+) (L = macrocyclic ligand), [Ru(bpy)3](2+) photosensitizer, and an equimolar mixture of sodium ascorbate/ascorbic acid electron donor in pure water. X-ray absorption near edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) analysis of a binary mixture of the octahedral Co(III) precatalyst and [Ru(bpy)3](2+) after illumination revealed in situ formation of a Co(II) intermediate with significantly distorted geometry and electron-transfer kinetics of 51 ns. On the other hand, X-TAS experiments of the complete photocatalytic system in the presence of the electron donor showed the formation of a square planar Co(I) intermediate species within a few nanoseconds, followed by its decay in the microsecond time scale. The Co(I) structural assignment is supported by calculations based on density functional theory (DFT). At longer reaction times, we observe the formation of the initial Co(III) species concomitant to the decay of Co(I), thus closing the catalytic cycle. The experimental X-ray absorption spectra of the molecular species formed along the catalytic cycle are modeled using a combination of molecular orbital DFT calculations (DFT-MO) and finite difference method (FDM). These findings allowed us to assign the full mechanistic pathway, followed by the catalyst as well as to determine the rate-limiting step of the process, which consists in the protonation of the Co(I) species. This study provides a complete kinetics scheme for the hydrogen evolution reaction by a cobalt catalyst, revealing unique information for the development of better catalysts for the reductive side of hydrogen fuel cells. PMID:27452370

  17. A-dependence of weak nuclear structure functions

    SciTech Connect

    Haider, H.; Athar, M. Sajjad; Simo, I. Ruiz

    2015-05-15

    Effect of nuclear medium on the weak structure functions F{sub 2}{sup A}(x, Q{sup 2}) and F{sub 3}{sup A}(x, Q{sup 2}) have been studied using charged current (anti)neutrino deep inelastic scattering on various nuclear targets. Relativistic nuclear spectral function which incorporate Fermi motion, binding and nucleon correlations are used for the calculations. We also consider the pion and rho meson cloud contributions calculated from a microscopic model for meson-nucleus self-energies. Using these structure functions, F{sub i}{sup A}/F{sub i}{sup proton} and F{sub i}{sup A}/F{sub i}{sup deuteron}(i=2,3, A={sup 12}C, {sup 16}O, CH and H{sub 2}O) are obtained.

  18. Effect of a tensor force on the proton bubble structure of 206Hg

    NASA Astrophysics Data System (ADS)

    Wang, Y. Z.; Hou, Z. Y.; Zhang, Q. L.; Tian, R. L.; Gu, J. Z.

    2015-01-01

    The proton density distribution of 206Hg is calculated in the framework of the Skyrme-Hartree-Fock approach with the SLy5, SLy5 + T, and SLy5 + Tw interactions. It is shown that the central density drops strongly with the SLy5 and SLy5 + T interactions due to the vacancy of the 3 s1 /2 orbital. This means that the density depression in the interior of the nucleus is not so much influenced by the tensor force of the SLy5 + T interaction. However, with the SLy5 + Tw interaction the bubble structure does not exist because the tensor force effect of this interaction leads to the inversion between the single-proton states 3 s1 /2 and 1 h11 /2 (3 s1 /2-1 h11 /2 inversion) so that the 3 s1 /2 state is fully occupied by protons. In addition, a detailed discussion on the antibubble effect from the pairing interaction is performed by using the Skyrme-Hartree-Fock-Bogoliubov approach. It is found that a proton bubble structure in 206Hg is unlikely to appear because of the paring correlation.

  19. Proton-insertion-enhanced pseudocapacitance based on the assembly structure of tungsten oxide.

    PubMed

    Zhu, Minshen; Meng, Wenjun; Huang, Yan; Huang, Yang; Zhi, Chunyi

    2014-11-12

    The capacitances of supercapacitors with carbon and metal oxides as electrodes are usually associated with the available surface areas of the electrode materials. However, in this paper, we report that proton insertion, an unusual capacitive mechanism, may effectively enhance the capacitance of metal oxides with low surface area but specific structures. Tungsten trioxide (WO3) as the electrode material for supercapacitors has always suffered from low capacitance. Nevertheless, enhanced by the proton insertion mechanism, we demonstrate that electrodes fabricated by an assembly structure of hexagonal-phase WO3 (h-WO3) nanopillars achieve a high capacitance of up to 421.8 F g(-1) under the current density of 0.5 A g(-1), which is the highest capacitance achieved with pure WO3 as the electrodes so far, to the best of our knowledge. Detailed analyses indicate that proton insertion dominates the electrochemical behavior of h-WO3 and plays the key role in reaching high capacitance by excluding other mechanisms. In addition, a thorough investigation on the temperature-dependent electrochemical performance reveals excellent performance stability at different temperatures. This study provides a new approach to achieving high capacitance by effective proton insertion into ordered tunnels in crystallized metal oxides, which is primarily important for the fabrication of compact high-performance energy storage devices. PMID:25280251

  20. Protonation of Glu135 Facilitates the Outward-to-Inward Structural Transition of Fucose Transporter

    PubMed Central

    Liu, Yufeng; Ke, Meng; Gong, Haipeng

    2015-01-01

    Major facilitator superfamily (MFS) transporters typically need to alternatingly sample the outward-facing and inward-facing conformations, in order to transport the substrate across membrane. To understand the mechanism, in this work, we focused on one MFS member, the L-fucose/H+ symporter (FucP), whose crystal structure exhibits an outward-open conformation. Previous experiments imply several residues critical to the substrate/proton binding and structural transition of FucP, among which Glu135, located in the periplasm-accessible vestibule, is supposed as being involved in both proton translocation and conformational change of the protein. Here, the structural transition of FucP in presence of substrate was investigated using molecular-dynamics simulations. By combining the equilibrium and accelerated simulations as well as thermodynamic calculations, not only was the large-scale conformational change from the outward-facing to inward-facing state directly observed, but also the free energy change during the structural transition was calculated. The simulations confirm the critical role of Glu135, whose protonation facilitates the outward-to-inward structural transition both by energetically favoring the inward-facing conformation in thermodynamics and by reducing the free energy barrier along the reaction pathway in kinetics. Our results may help the mechanistic studies of both FucP and other MFS transporters. PMID:26244736

  1. Identification of the sulfoxide functionality in protonated analytes via ion/molecule reactions in linear quadrupole ion trap mass spectrometry.

    PubMed

    Sheng, Huaming; Williams, Peggy E; Tang, Weijuan; Zhang, Minli; Kenttämaa, Hilkka I

    2014-09-01

    A mass spectrometric method utilizing gas-phase ion/molecule reactions of 2-methoxypropene (MOP) has been developed for the identification of the sulfoxide functionality in protonated analytes in a LQIT mass spectrometer. Protonated sulfoxide analytes react with MOP to yield an abundant addition product (corresponding to 37-99% of the product ions), which is accompanied by a much slower proton transfer. The total efficiency (percent of gas-phase collisions leading to products) of the reaction is moderate (3-14%). A variety of compounds with different functional groups, including sulfone, hydroxylamino, N-oxide, aniline, phenol, keto, ester, amino and hydroxy, were examined to probe the selectivity of this reaction. Most of the protonated compounds with proton affinities lower than that of MOP react mainly via proton transfer to MOP. The formation of adduct-MeOH ions was found to be characteristic for secondary N-hydroxylamines. N-Oxides formed abundant MOP adducts just like sulfoxides, but sulfoxides can be differentiated from N-oxides based on their high reaction efficiencies. The reaction was tested by using the anti-inflammatory drug sulindac (a sulfoxide) and its metabolite sulindac sulfone. The presence of a sulfoxide functionality in the drug but a sulfone functionality in the metabolite was readily demonstrated. The presence of other functionalities in addition to sulfoxide in the analytes was found not to influence the diagnostic reactivity. PMID:24968187

  2. Research of nanocomposite structure of boron nitride at proton radiation

    NASA Astrophysics Data System (ADS)

    Borodin, Y. V.; Ermolaev, D. S.; Pak, V.; Zhang, K.

    2016-02-01

    Using roentgen diffraction and electron microscopy, the influence of nanosecond irradiation by ion beams of high energy on forming of self-organized nanoblocks in near surface's layers of boron nitride (BN) has been studied. It was shown that low temperature transitions from hexagonal to wrutz boron nitrides is associated with changes of shape and sizes of self-organized particles consisting the nanoblocks. We have calculated the parameters of nanoblocks using the meanings of interplane distances and properties of subreflexes orders. The collective shifting deformations of layers in nanoblocks provides phase transition under the screen and forming the set of nanotubes with escaping of five order axes of symmetry. It has been realized that pentagons and stars arranged in points of entrance of five order axis of symmetry are associated with peculiarity of self-organization of the spiral-cyclic structures.

  3. Structure and functions of fungal cell surfaces

    NASA Technical Reports Server (NTRS)

    Nozawa, Y.

    1984-01-01

    A review with 24 references on the biochemistry, molecular structure, and function of cell surfaces of fungi, especially dermatophytes: the chemistry and structure of the cell wall, the effect of polyene antibiotics on the morphology and function of cytoplasmic membranes, and the chemical structure and function of pigments produced by various fungi are discussed.

  4. Study of structure-activity relationship of enantiomeric, protonated and deprotonated forms of warfarin via vibrational spectroscopy and DFT calculations

    NASA Astrophysics Data System (ADS)

    Mishra, Alok; Srivastava, Sunil Kumar; Swati, D.

    2013-09-01

    The structure-activity relationship of the anticoagulant drug warfarin were studied by studying two enantiomeric forms (S-form and R-form) of warfarin and its protonated as well as deprotonated structures in aqueous media using density functional theory (DFT). Theoretically computed Raman and IR spectra of all the computed structures were compared and their specific vibrational spectroscopic signatures were discussed. The percentage contributions of individual normal modes of warfarin, which provides direct evidence of the different molecular activity due to change in relative atomic position of atoms in molecule, were investigated through potential energy distribution (PED). The optimized energy and molecular electrostatic potential (MEP) maps show that the S-form of the drug molecules warfarin is energetically more stable than R-form and provides higher docking opportunity for the molecular binding with the receptors in the bio-systems.

  5. Next-to leading order analysis of target mass corrections to structure functions and asymmetries

    SciTech Connect

    L. T. Brady, A. Accardi, T. J. Hobbs, W. Melnitchouk

    2011-10-01

    We perform a comprehensive analysis of target mass corrections (TMCs) to spin-averaged structure functions and asymmetries at next-to-leading order. Several different prescriptions for TMCs are considered, including the operator product expansion, and various approximations to it, collinear factorization, and xi-scaling. We assess the impact of each of these on a number of observables, such as the neutron to proton F{sub 2} structure function ratio, and parity-violating electron scattering asymmetries for protons and deuterons which are sensitive to gamma-Z interference effects. The corrections from higher order radiative and nuclear effects on the parity-violating deuteron asymmetry are also quantified.

  6. Next-to-leading order analysis of target mass corrections to structure functions and asymmetries

    SciTech Connect

    Brady, L. T.; Accardi, A.; Hobbs, T. J.; Melnitchouk, W.

    2011-10-01

    We perform a comprehensive analysis of target mass corrections to spin-averaged structure functions and asymmetries at next-to-leading order. Several different prescriptions for target mass corrections are considered, including the operator product expansion, and various approximations to it, collinear factorization, and {xi}-scaling. We assess the impact of each of these on a number of observables, such as the neutron to proton F{sub 2} structure function ratio, and parity-violating electron scattering asymmetries for protons and deuterons which are sensitive to {gamma}Z interference effects. The corrections from higher order radiative and nuclear effects on the parity-violating deuteron asymmetry are also quantified.

  7. Synthetic Models for the [FeFe]-Hydrogenase: Catalytic Proton Reduction and the Structure of the Doubly Protonated Intermediate

    PubMed Central

    Carroll, Maria E.; Barton, Bryan E.; Rauchfuss, Thomas B.; Carroll, Patrick J.

    2012-01-01

    This report compares biomimetic HER catalysts with and without the amine cofactor (adtNH): Fe2(adtNH)(CO)2(dppv)2 (1NH) and Fe2(pdt)(CO)2(dppv)2 (2; (adtNH)2− = (HN(CH2S)22−, pdt2− = 1,3-(CH2)3S22−). These compounds are spectroscopically, structurally, and stereodynamically very similar but exhibit very different catalytic properties. Protonation of 1NH and 2 each give three isomeric hydrides beginning with the kinetically favored terminal hydride, which converts sequentially to sym and unsym isomers of the bridging hydrides. In the case of the amine, the corresponding ammonium-hydrides are also observed. In the case of the terminal amine hydride [t-H1NH]BF4, the ammonium/amine-hydride equilibrium is sensitive to counteranions and solvent. The species [t-H1NH2](BF4)2 represents the first example of a crystallographically characterized terminal hydride produced by protonation. The NH--HFe distance of 1.88(7) Å indicates dihydrogen bonding. The bridging hydrides [µ-H1NH]+ and [µ-H2]+ reduce near −1.8 V, about 150 mV more negative than the reductions of the terminal hydride [t-H1NH]+ and [t-H2]+ at −1.65 V. Reductions of the amine hydrides [t-H1NH]+ and [t-H1NH2]2+ are irreversible. For the pdt analog, the [t-H2]+/0 couple is unaffected by weak acids (pKaMeCN 15.3) but exhibits catalysis with HBF4•Et2O, albeit with a TOF around 4 s−1 and an overpotential greater than 1 V. The voltammetry of [t-H1NH]+ is strongly affected by relatively weak acids and proceeds at 5000 s−1 with an overpotential of 0.7 V. The ammonium-hydride [t-H1NH2]2+ is a faster catalyst with an estimated TOF of 58,000 s−1 and an overpotential of 0.5 V. PMID:23126330

  8. Reinvestigation of the Structure of Protonated Lysine Dimer

    NASA Astrophysics Data System (ADS)

    Kong, Xianglei

    2014-03-01

    To better understand inconsistencies between the predicted infrared (IR) spectra of previously suggested isomers of Lys2H+ reported by Wu et al. (J. Am. Soc. Mass Spectrom. 22:1651-1659, 18) and the experimental IR photon dissociation (IRPD) spectrum obtained by Oh et al. (J. Am. Chem. Soc. 127:4076-4083, 4), the structure of Lys2H+ was reinvestigated using IRPD spectroscopy in the extended region 2700-3700 cm-1 and theoretical calculations. The new experimental IRPD spectrum is in good agreement with Oh's spectrum in the corresponding wavelength range. Based on calculations at the MP2/6-311++G(d,p)//B3LYP/6-311++G(d,p) and MP2/6-31 + G(d,p)//MP2/6-31 + G(d,p) levels, a new salt-bridged isomer, ZW1, was found to be the most stable isomer; it is more energetically favored than the previously suggested charge-solvated isomer LL-CS01 by 10 or 26 kJ mol-1. Although the calculated IR spectrum of ZW1 is in good agreement with the experimental one in the range 2700-3700 cm-1, it is in poor agreement with the previous IRPD spectrum in the range 1000-1900 cm-1. This investigation shows that the intermolecular interactions inside the dimer are more complex than previously supposed. It is possible that both salt-bridged and charge-solvated isomers of Lys2H+ are stable in the gas phase, and the isomers generated during ionization are sensitive to the experimental conditions.

  9. Density functional investigation of photo induced Intramolecular Proton Transfer (IPT) in Indole-7-carboxaldehyde and its experimental verification

    NASA Astrophysics Data System (ADS)

    Singla, Nidhi; Chowdhury, Papia

    2013-08-01

    A detail theoretical study has been performed using Density functional theory (DFT) and Time dependent DFT (TDDFT) to investigate the Intramolecular Proton Transfer (IPT) mechanism in Indole-7-carboxaldehyde (I7C) from its normal (I*) to zwitterion (II*) form. B3LYP/6-311++G (d, p) basis set has been used to obtain structural parameters and relative energies in the ground state (S0) and excited state (S1). Atoms in Molecules (AIMs), Mulliken and Natural bond orbitals (NBOs) analysis proves the existence of intramolecular hydrogen bonding (IHB). The electron density (ρ) at Bond critical points (BCPs) on a hydrogen bridge (N15sbnd H12⋯O18) certify IHB and possibility of IPT from acidic (N15sbnd H12) to basic (lbond2 C16dbnd O18) group and creation of II*. Transition state (TS) with dual minima in the Potential energy surface (PES) confirms the I* → TS → II* transition due to excited state Intramolecular Proton Transfer (ESIPT). Photo-physical pathway from I* → II* agrees well with computed/experimental emission peaks.

  10. A divergent route to core- and peripherally functionalized diazacoronenes that act as colorimetric and fluorescence proton sensors

    DOE PAGESBeta

    He, Bo; Dai, Jing; Zherebetskyy, Danylo; Chen, Teresa L.; Zhang, Benjamin A.; Teat, Simon J.; Zhang, Qichun; Wang, Linwang; Liu, Yi

    2015-03-31

    Combining core annulation and peripheral group modification, we have demonstrated a divergent synthesis of a family of highly functionalized coronene derivatives from a readily accessible dichlorodiazaperylene intermediate. Various reactions, such as aromatic nucleophilic substitution, Kumada coupling and Suzuki coupling proceed effectively on α-positions of the pyridine sites, giving rise to alkoxy, thioalkyl, alkyl or aryl substituted polycyclic aromatic hydrocarbons. In addition to peripheral group modulation, the aromatic core structures can be altered by annulation with thiophene or benzene ring systems. Corresponding single crystal X-ray diffraction and optical studies indicate that the heteroatom linkages not only impact the solid state packing,more » but also significantly influence the optoelectronic properties. Moreover, these azacoronene derivatives display significant acid-induced spectroscopic changes, suggesting their great potential as colorimetric and fluorescence proton sensors.« less

  11. A divergent route to core- and peripherally functionalized diazacoronenes that act as colorimetric and fluorescence proton sensors

    SciTech Connect

    He, Bo; Dai, Jing; Zherebetskyy, Danylo; Chen, Teresa L.; Zhang, Benjamin A.; Teat, Simon J.; Zhang, Qichun; Wang, Linwang; Liu, Yi

    2015-03-31

    Combining core annulation and peripheral group modification, we have demonstrated a divergent synthesis of a family of highly functionalized coronene derivatives from a readily accessible dichlorodiazaperylene intermediate. Various reactions, such as aromatic nucleophilic substitution, Kumada coupling and Suzuki coupling proceed effectively on α-positions of the pyridine sites, giving rise to alkoxy, thioalkyl, alkyl or aryl substituted polycyclic aromatic hydrocarbons. In addition to peripheral group modulation, the aromatic core structures can be altered by annulation with thiophene or benzene ring systems. Corresponding single crystal X-ray diffraction and optical studies indicate that the heteroatom linkages not only impact the solid state packing, but also significantly influence the optoelectronic properties. Moreover, these azacoronene derivatives display significant acid-induced spectroscopic changes, suggesting their great potential as colorimetric and fluorescence proton sensors.

  12. Polarized Structure Function of Nucleon and Orbital Angular Momentum

    NASA Astrophysics Data System (ADS)

    Arash, Firooz; Taghavi-Shahri, Fatemeh

    2007-06-01

    We have utilized the concept of valon model to calculate the spin structure function of a constituent quark. This structure is universal and arises from perturbative dressing of a valence quark in QCD. With a convolution method the polarized structure functions of proton, neutron, and deuteron are obtained. Our results agree rather well with all available experimental data. It suggests that the sea quark contribution to the spin of nucleon is consistent with zero, in agreement with HERMES data. It also reveals that while the total quark contribution to the spin of a constituent quark, or valon, is almost constant and equal to one, the gluon contribution grows with the increase of Q2, and hence, requiring a sizable negative angular momentum contribution. This component, as well as singlet and non-singlet parts are calculated in the Next-to-Leading order in QCD. We speculate that the gluon contribution to the spin of proton is in the order of 50%. Furthermore, we have determined the polarized valon distribution in a nucleon.

  13. Fine structure in the transition region: reaction force analyses of water-assisted proton transfers.

    PubMed

    Yepes, Diana; Murray, Jane S; Santos, Juan C; Toro-Labbé, Alejandro; Politzer, Peter; Jaque, Pablo

    2013-07-01

    We have analyzed the variation of the reaction force F(ξ) and the reaction force constant κ(ξ) along the intrinsic reaction coordinates ξ of the water-assisted proton transfer reactions of HX-N = Y (X,Y = O,S). The profile of the force constant of the vibration associated with the reactive mode, k ξ (ξ), was also determined. We compare our results to the corresponding intramolecular proton transfers in the absence of a water molecule. The presence of water promotes the proton transfers, decreasing the energy barriers by about 12 - 15 kcal mol(-1). This is due in part to much smaller bond angle changes being needed than when water is absent. The κ(ξ) profiles along the intrinsic reaction coordinates for the water-assisted processes show striking and intriguing differences in the transition regions. For the HS-N = S and HO-N = S systems, two κ(ξ) minima are obtained, whereas for HO-N = O only one minimum is found. The k ξ (ξ) show similar behavior in the transition regions. We propose that this fine structure reflects the degree of synchronicity of the two proton migrations in each case. PMID:22733272

  14. Investigation of the structure of light exotic nuclei by proton elastic scattering in inverse kinematics

    SciTech Connect

    Alkhazov, G. D.; Vorobyov, A. A.; Dobrovolsky, A. V. Inglessi, A. G.; Korolev, G. A.; Khanzadeev, A. V.

    2015-05-15

    In order to study the spatial structure of exotic nuclei, it was proposed at the Petersburg Nuclear Physics Institute (PNPI) to measure the differential cross section for small-angle proton elastic scattering in inverse kinematics. Several experiments in beams of 0.7-GeV/nucleon exotic nuclei were performed at the heavy-ion accelerator facility of GSI (Gesellschaft für Schwerionenforschung, Darmstadt, Germany) by using the IKAR ionization spectrometer developed at PNPI. The IKAR ionization chamber filled with hydrogen at a pressure of 10 bar served simultaneously as a target and as a recoil-proton detector, which measured the recoil-proton energy. The beam-particle scattering angle was also measured. The results obtained for the cross sections in question were analyzed on the basis of the Glauber-Sitenko theory using phenomenological nuclear-density distributions with two free parameters. Nuclear-matter distributions and root-mean-square radii were found for the nuclei under investigation. The size of the halo in the {sup 6}He, {sup 8}He, {sup 11}Li, and {sup 14}Be nuclei was determined among other things. Information about neutron distributions in nuclei was deduced by combining the data obtained here with the known values of the radii of proton distributions. A sizable neutron skin was revealed in the {sup 8}Li, {sup 9}Li, and {sup 12}Be nuclei.

  15. Investigation of the structure of light exotic nuclei by proton elastic scattering in inverse kinematics

    NASA Astrophysics Data System (ADS)

    Alkhazov, G. D.; Vorobyov, A. A.; Dobrovolsky, A. V.; Inglessi, A. G.; Korolev, G. A.; Khanzadeev, A. V.

    2015-05-01

    In order to study the spatial structure of exotic nuclei, it was proposed at the Petersburg Nuclear Physics Institute (PNPI) to measure the differential cross section for small-angle proton elastic scattering in inverse kinematics. Several experiments in beams of 0.7-GeV/nucleon exotic nuclei were performed at the heavy-ion accelerator facility of GSI (Gesellschaft für Schwerionenforschung, Darmstadt, Germany) by using the IKAR ionization spectrometer developed at PNPI. The IKAR ionization chamber filled with hydrogen at a pressure of 10 bar served simultaneously as a target and as a recoil-proton detector, which measured the recoil-proton energy. The beam-particle scattering angle was also measured. The results obtained for the cross sections in question were analyzed on the basis of the Glauber-Sitenko theory using phenomenological nuclear-density distributions with two free parameters. Nuclear-matter distributions and root-mean-square radii were found for the nuclei under investigation. The size of the halo in the 6He, 8He, 11Li, and 14Be nuclei was determined among other things. Information about neutron distributions in nuclei was deduced by combining the data obtained here with the known values of the radii of proton distributions. A sizable neutron skin was revealed in the 8Li, 9Li, and 12Be nuclei.

  16. Proton Quark Helicity Structure via W-Boson Production in PP Collision @ Phenix

    NASA Astrophysics Data System (ADS)

    Giordano, F.

    2016-02-01

    The spin structure of the proton has been long studied in the past decades, but, while the contributions to the proton spin from valence quarks is by now precisely known, large uncertainties are still affecting our knowledge of the sea quark contributions. The measurement of single-spin asymmetries of the parity violating W production in pp collision allows a (quasi-)model independent access to the flavor-dependent light sea quark contributions. Being maximally parity violating, the W charge can be directly realted to the quark and antiquark flavor, and in addition, moving from forward to backward rapidities with respect to the polarized proton beam direction it is possible to change the relative contributions of u, d, anti-u, anti-d quarks, thus accessing each light-quark spin alignment with respect to the proton spin. At PHENIX, the W boson produced in pp collision at center of mass energies of about 500 GeV is accessed via its decays into electron (muon) at central (forward) rapidities. Here the status of the analysis and the most updated results is reported.

  17. Surface Protonation at the Rutile (110) Interface: Explicit Incorporation of Solvation Structure within the Refined MUSIC Model Framework

    SciTech Connect

    Machesky, Michael L.; Predota, M.; Wesolowski, David J

    2008-11-01

    The detailed solvation structure at the (110) surface of rutile ({alpha}-TiO{sub 2}) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 {angstrom} of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 C that agrees quantitatively with the experimentally determined value (5.4 {+-} 0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pH{sub znpc} values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pH{sub znpc} value of the rutile (110) surface at 25 C into quantitative agreement with the experimental value (4.8 {+-} 0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic

  18. Surface protonation at the rutile (110) interface: explicit incorporation of solvation structure within the refined MUSIC model framework.

    PubMed

    Machesky, Michael L; Predota, Milan; Wesolowski, David J; Vlcek, Lukas; Cummings, Peter T; Rosenqvist, Jörgen; Ridley, Moira K; Kubicki, James D; Bandura, Andrei V; Kumar, Nitin; Sofo, Jorge O

    2008-11-01

    The detailed solvation structure at the (110) surface of rutile (alpha-TiO2) in contact with bulk liquid water has been obtained primarily from experimentally verified classical molecular dynamics (CMD) simulations of the ab initio-optimized surface in contact with SPC/E water. The results are used to explicitly quantify H-bonding interactions, which are then used within the refined MUSIC model framework to predict surface oxygen protonation constants. Quantum mechanical molecular dynamics (QMD) simulations in the presence of freely dissociable water molecules produced H-bond distributions around deprotonated surface oxygens very similar to those obtained by CMD with nondissociable SPC/E water, thereby confirming that the less computationally intensive CMD simulations provide accurate H-bond information. Utilizing this H-bond information within the refined MUSIC model, along with manually adjusted Ti-O surface bond lengths that are nonetheless within 0.05 A of those obtained from static density functional theory (DFT) calculations and measured in X-ray reflectivity experiments (as well as bulk crystal values), give surface protonation constants that result in a calculated zero net proton charge pH value (pHznpc) at 25 degrees C that agrees quantitatively with the experimentally determined value (5.4+/-0.2) for a specific rutile powder dominated by the (110) crystal face. Moreover, the predicted pHznpc values agree to within 0.1 pH unit with those measured at all temperatures between 10 and 250 degrees C. A slightly smaller manual adjustment of the DFT-derived Ti-O surface bond lengths was sufficient to bring the predicted pHznpcvalue of the rutile (110) surface at 25 degrees C into quantitative agreement with the experimental value (4.8+/-0.3) obtained from a polished and annealed rutile (110) single crystal surface in contact with dilute sodium nitrate solutions using second harmonic generation (SHG) intensity measurements as a function of ionic strength

  19. Design summary of the magnet support structures for the proton storage ring injection line upgrade

    SciTech Connect

    Bernardin, J.D.; Ledford, J.E.; Smith, B.G.

    1997-05-01

    This report summarizes the technical engineering and design issues associated with the Proton Storage Ring (PSR) Injection Line upgrade of the Los Alamos Neutron Science Center (LANSCE). The main focus is on the engineering design calculations of several magnet support structures. The general procedure based upon a set number of design criteria is outlined, followed by a case-by-case summary of the engineering design analyses, reutilization or fabrication callouts and design safety factors.

  20. Protonation of bridging sulfur in cubanoid Fe4S4 clusters causes large geometric changes: the theory of geometric and electronic structure.

    PubMed

    Dance, Ian

    2015-03-14

    Density functional calculations indicate that protonation of a μ3-S atom in cubanoid clusters [Fe4S4X4](2-) leads to a large extension of one Fe-S(H) bond such that the SH ligand is doubly-bridging, μ-SH. Triply-bridging SH in these clusters is unstable, relative to μ-SH. The theory for the geometric and electronic structures of the protonated [Fe4S4X4](2-) clusters (X = Cl, SEt, SMe, SPh, OMe, OPh) is presented in this paper. The principal results are (1) the unique Fe atom in [Fe4S3(SH)X4](-) is three-coordinate, with planar or approximately planar stereochemistry, (2) approximately equi-energetic endo and exo isomers occur for pyramidal μ-SH, (3) the structural changes caused by protonation reverse without barrier on deprotonation, (4) the most stable electronic states have S = 0 and oppositely signed spin densities on the Fe atoms bearing the μ-SH bridge, (5) interconversions between endo and exo isomers, and between ground and excited states, occur through concerted lengthenings and shortenings of Fe-S(H) interactions, on relatively flat energy surfaces, (6) protonation of an X ligand does not change the characteristics of protonation of μ3-S. Experimental tests of this theory are suggested, and applications discussed. PMID:25664573

  1. Molecular hydrogen messengers can lead to structural infidelity: A cautionary tale of protonated glycine

    NASA Astrophysics Data System (ADS)

    Masson, Antoine; Williams, Evan R.; Rizzo, Thomas R.

    2015-09-01

    The effects of tagging protonated glycine with either He or between 1 and 14 H2 molecules on the infrared photodissociation spectra and the ion structure were investigated. Differences in the IR spectra with either a single He atom or H2 molecule attached indicate that even a single H2 molecule can affect the frequencies of some vibrational bands of this simple ion. The protonation site is the preferred location of the tag with He and with up to two H2 molecules, but evidence for H2 attachment to the hydrogen atom of the uncharged carboxylic acid is observed for ions tagged with three or more H2 molecules. This results in a 55 cm-1 red shift in the carboxylic acid OH stretch, and evidence for some structural isomers where the hydrogen bond between the protonated nitrogen and the carbonyl oxygen is partially broken; as a result H2 molecules attached to this site are observed. These results are supported by theory, which indicates that H2 molecules can effectively break this weak hydrogen bond with three or more H2 molecules. These results indicate that large spectral shifts as a result of H2 molecules attaching to sites remote from the charge can occur and affect stretching frequencies as a result of charge transfer, and that tagging with multiple H2 molecules can change the structure of the ion itself.

  2. Disgust: Evolved Function and Structure

    ERIC Educational Resources Information Center

    Tybur, Joshua M.; Lieberman, Debra; Kurzban, Robert; DeScioli, Peter

    2013-01-01

    Interest in and research on disgust has surged over the past few decades. The field, however, still lacks a coherent theoretical framework for understanding the evolved function or functions of disgust. Here we present such a framework, emphasizing 2 levels of analysis: that of evolved function and that of information processing. Although there is…

  3. Structure and function of vanadium compounds in living organisms.

    PubMed

    Rehder, D

    1992-01-01

    Vanadium has been recognized as a metal of biological importance only recently. In this mini-review, its main functions uncovered during the past few years are addressed. These encompass (i) the regulation of phosphate metabolizing enzymes (which is exemplified for the inhibition of ribonucleases by vanadate), (ii) the halogenation of organic compounds by vanadate-dependent non-heme peroxidases from seaweeds, (iii) the reductive protonation of nitrogen (nitrogen fixation) by alternative, i.e. vanadium-containing, nitrogenases from N2-fixing bacteria, (iv) vanadium sequestering by sea squirts (ascidians), and (v) amavadine, a low molecular weight complex of V(IV) accumulated in the fly agaric and related toadstools. The function of vanadium, while still illusive in ascidians and toadstools, begins to be understood in vanadium-enzyme interaction. Investigations into the structure and function of model compounds play an increasingly important role in elucidating the biological significance of vanadium. PMID:1392470

  4. Characteristics of velocity distribution functions and entry mechanisms of protons in the near-lunar wake from SWIM/SARA on Chandrayaan-1

    NASA Astrophysics Data System (ADS)

    Dhanya, M. B.; Barabash, Stas; Wieser, Martin; Holmström, Mats; Bhardwaj, Anil; Wurz, Peter; Alok, Abhinaw; Futaana, Yoshifumi

    2016-07-01

    Moon is an airless body with no global magnetic field, although regions of crustal magnetic fields known as magnetic anomalies exist on Moon. Solar wind, the magnetized plasma flow from the Sun, continuously impinges on Moon. Due to the high absorption of solar wind plasma on the lunar dayside, a large scale wake structure is formed downstream of the Moon. However, recent in-situ observations have revealed the presence of protons in the near-lunar wake (100 km to 200 km from the surface). The source of these protons have been found to be the solar wind that enter the wake either directly or after interaction with the lunar surface or with the magnetic anomalies. Using the entire data from the SWIM sensor, which was an ion-mass analyzer, of the SARA experiment onboard Chandrayaan-1, the characteristics of velocity distribution of these protons were investigated to understand the entry mechanisms to near lunar wake. The velocity distribution functions were computed in the two dimensional velocity space, namely in the directions parallel and perpendicular to the IMF (v_allel and v_perp) in the solar wind rest frame. Several proton populations were identified from the velocity distribution and their possible entry mechanism were inferred based on the characteristics of the velocity distribution. These entry mechanisms include (i) diffusion of solar wind protons into the wake along IMF, (ii) the solar wind protons with finite gyro-radii that are aided by the wake boundary electric field, (iii) solar wind protons with gyro-radii larger than lunar radii from the tail of the solar wind velocity distribution, and (iv) scattering of solar wind protons from the dayside lunar surface or from magnetic anomalies. In order to gain more insight into the entry mechanisms associated with different populations, the trajectories of the protons were computed backward in time (backtracing) for each of these populations. For most of the populations, the source mechanism obtained from

  5. Functional keratin as structural platforms

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Wool with up to 95% keratin by weight is a rich and pure source of proteinous biomaterial. As polymeric polyamide it exhibits high functionality through amide, carboxyl, sulfoxide, sulfide, and thiosulfide functions. Solubilized wool was transformed into keratin morphologies with the unique characte...

  6. Spherical proton-neutron structure of isomeric states in {sup 128}Cd

    SciTech Connect

    Caceres, L.; Gorska, M.; Grawe, H.; Sieja, K.; Geissel, H.; Gerl, J.; Kojouharov, I.; Kurz, N.; Montes, F.; Martinez-Pinedo, G.; Prokopowicz, W.; Schaffner, H.; Tashenov, S.; Wollersheim, H. J.; Jungclaus, A.; Pfuetzner, M.; Werner-Malento, E.; Nowacki, F.

    2009-01-15

    The {gamma}-ray decay of isomeric states in the even-even nucleus {sup 128}Cd has been observed. The nucleus of interest was produced both by the fragmentation of {sup 136}Xe and the fission of {sup 238}U primary beams. The level scheme was unambiguously constructed based on {gamma}{gamma} coincidence relations in conjunction with detailed lifetime analysis employed for the first time on this nucleus. Large-scale shell-model calculations, without consideration of excitations across the N=82 shell closure, were performed and provide a consistent description of the experimental level scheme. The structure of the isomeric states and their decays exhibit coexistence of proton, neutron, and strongly mixed configurations due to {pi}{nu} interaction in overlapping orbitals for both proton and neutron holes.

  7. Study of the proton structure by measurements of polarization transfers in real Compton scattering at Jlab

    SciTech Connect

    Fanelli, Cristiano Fanelli; Cisbani, Evarostp; Hamilton, David; Salme, G.; Wojtsekhowski, Bogdan B.

    2014-03-01

    A preliminary analysis of polarization-transfer data at large scattering angle (70°), obtained in an experiment of real Compton scattering on proton, performed in Hall-C of Jefferson Lab, is presented. It is also discussed the relevance of this kind of experiments for shedding light on the non-perturbative structure of the proton, at low energy, and on the transition from the non-perturbative regime to the perturbative one, that occurs at high energy. Moreover, the possibility to extract Compton form factors and the Generalized Parton Distributions, one of the most promising theoretical tool to determine the total angular momentum contribution of quarks and gluons to nucleon spin, is emphasized.

  8. Identification of excited structures in proton unbound nuclei 173,175,177Au: shape co-existence and intruder bands

    NASA Astrophysics Data System (ADS)

    Kondev, F. G.; Carpenter, M. P.; Janssens, R. V. F.; Abu Saleem, K.; Ahmad, I.; Amro, H.; Cizewski, J. A.; Danchev, M.; Davids, C. N.; Hartley, D. J.; Heinz, A.; Khoo, T. L.; Lauritsen, T.; Lister, C. J.; Ma, W. C.; Poli, G. L.; Ressler, J.; Reviol, W.; Riedinger, L. L.; Seweryniak, D.; Smith, M. B.; Wiedenhöver, I.

    2001-07-01

    Excited states in the proton-unbound 173,175,177Au nuclei were identified for the first time. Level structures associated with three different shapes were observed in 175Au. While the yrast lines of 175Au and 177Au consist of a prolate band built upon the intruder 1/2+[660] (i13/2) proton orbital, no sign of collectivity was observed in the lighter 173Au isotope. Implications for the deformation associated with these structures are discussed with a focus on shape co-existence in the vicinity of the proton-drip line.

  9. Stories: The Function of Structure.

    ERIC Educational Resources Information Center

    Mandler, Jean M.

    The differences between story grammar and story schema are outlined and discussed based on research on story understanding by children and adults. The contention of all story grammars is that stories have a relatively invariant structure despite great differences in story content. The importance of structure within folk tales, and the ways in…

  10. From the HINDAS Project: Excitation Functions for Residual Nuclide Production by Proton-Induced Reactions

    SciTech Connect

    Michel, R.; Gloris, M.; Protoschill, J.; Uosif, M.A.M.; Weug, M.; Herpers, U.; Kuhnhenn, J.; Kubik, P.-W.; Schumann, D.; Synal, H.-A.; Weinreich, R.; Leya, I.; David, J.C.; Leray, S.; Duijvestijn, M.; Koning, A.; Kelic, A.; Schmidt, K.H.; Cugnon, J.

    2005-05-24

    A survey is given about efforts undertaken during the HINDAS project to investigate the energy dependence of residual nuclide production by proton-induced reactions from thresholds up to 2.6 GeV. For proton-induced reactions, our experiments aimed to further develop and complete the cross-section database that was established by our collaboration in recent years. It was extended to the heavy-target elements Ta, W, Pb, and Bi for energies up to 2.6 GeV. In addition, new measurements for the target element iron were performed up to 2.6 GeV and for natural uranium for energies from 21 MeV to 69 MeV. For the target element lead, a comprehensive set of excitation functions published recently was completed by AMS-measurements of cross sections for the production of the long-lived radionuclides Be-10, Al-26, Cl-36, and I-129 and by mass spectrometric measurements for stable and radioactive rare gas isotopes of He, Ne, Ar, Kr, and Xe. Comprehensive tests of the nuclear-reaction codes TALYS and INCL4+ABLA, which were developed within the HINDAS project, were performed with the new experimental results over the entire energy range.

  11. Quantum effect on the internal proton transfer and structural fluctuation in the H+ 5 cluster.

    PubMed

    Ohta, Yasuhito; Ohta, Koji; Kinugawa, Kenichi

    2004-12-01

    The thermal equilibrium state of H+(5) is investigated by means of an ab initio path integral molecular dynamics (PIMD) method, in which degrees of freedom of both nuclei and electrons at finite temperature are quantized within the adiabatic approximation. The second-order Moller-Plesset force field has been employed for the present ab initio PIMD. At 5-200 K, H+(5) is shown to have the structure that the proton is surrounded by the two H(2) units without any exchange of an atom between the central proton and the H(2) unit. At 5 K, the quantum tunneling of the central proton occurs more easily when the distance between the two H(2) units is shortened. At the high temperature of 200 K, the central proton is more delocalized in space between the two H(2) units, with less correlation with the stretching of the distance between the two H(2) units. As for the rotation of the H(2) units around the C(2) axis of H+(5) , the dihedral angle distribution is homogeneous at all temperatures, suggesting that the two H(2) units freely rotate around the C(2) axis, while this quantum effect on the rotation of the H(2) units becomes more weakened with increasing temperature. The influence of the structural fluctuation of H+(5) on molecular orbital energies has been examined to conclude that the highest occupied molecular orbital-lowest unoccupied molecular orbital energy gap is largely reduced with the increase of temperature because of the spatial expansion of the whole cluster. PMID:15634048

  12. Estolides: From Structure and Function to Structured and Functionalized

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Oligomeric fatty acid esters, known as estolides, have been studied for close to a century. It has only been in the last dozen or so years, however, that efficient methods for preparing estolides have been developed that also allow for a modicum of control over their molecular structures. By varyi...

  13. Proton and deuteron induced reactions on natGa: Experimental and calculated excitation functions

    NASA Astrophysics Data System (ADS)

    Hermanne, A.; Adam-Rebeles, R.; Tárkányi, F.; Takács, S.; Ditrói, F.

    2015-09-01

    Cross-sections for reactions on natGa, induced by protons (up to 65 MeV) and deuterons (up to 50 MeV), producing γ-emitting radionuclides with half-lives longer than 1 h were measured in a stacked-foil irradiation using thin Ga-Ni alloy (70-30%) targets electroplated on Cu or Au backings. Excitation functions for generation of 68,69Ge, 66,67,68,72Ga and 65,69mZn on natGa are discussed, relative to the monitor reactions natAl(d,x)24,22Na, natAl(p,x)24,22Na, natCu(p,x)62Zn and natNi(p,x)57Ni. The results are compared to our earlier measurements, the scarce literature values and to the results of the code TALYS 1.6 (online database TENDL-2014).

  14. From structure to function, via dynamics

    NASA Astrophysics Data System (ADS)

    Stetter, O.; Soriano, J.; Geisel, T.; Battaglia, D.

    2013-01-01

    Neurons in the brain are wired into a synaptic network that spans multiple scales, from local circuits within cortical columns to fiber tracts interconnecting distant areas. However, brain function require the dynamic control of inter-circuit interactions on time-scales faster than synaptic changes. In particular, strength and direction of causal influences between neural populations (described by the so-called directed functional connectivity) must be reconfigurable even when the underlying structural connectivity is fixed. Such directed functional influences can be quantified resorting to causal analysis of time-series based on tools like Granger Causality or Transfer Entropy. The ability to quickly reorganize inter-areal interactions is a chief requirement for performance in a changing natural environment. But how can manifold functional networks stem "on demand" from an essentially fixed structure? We explore the hypothesis that the self-organization of neuronal synchronous activity underlies the control of brain functional connectivity. Based on simulated and real recordings of critical neuronal cultures in vitro, as well as on mean-field and spiking network models of interacting brain areas, we have found that "function follows dynamics", rather than structure. Different dynamic states of a same structural network, characterized by different synchronization properties, are indeed associated to different functional digraphs (functional multiplicity). We also highlight the crucial role of dynamics in establishing a structure-to-function link, by showing that whenever different structural topologies lead to similar dynamical states, than the associated functional connectivities are also very similar (structural degeneracy).

  15. New tetracobalt cluster compounds for electrocatalytic proton reduction: syntheses, structures, and reactivity.

    PubMed

    Li, Ping; Zaffaroni, Riccardo; de Bruin, Bas; Reek, Joost N H

    2015-03-01

    Reaction of Co2(CO)8 and 1,3-propanedithiol in a 1:1 molar ratio in toluene affords a novel tetracobalt complex, [(μ2-pdt)2(μ3-S)Co4(CO)6] (pdt = -SCH2CH2CH2S-, 1), which possesses some of the structural features of the active site of [FeFe]-hydrogenase. Carbonyl displacement reaction of complex 1 in the presence of mono- or diphosphine ligands leads to the formation of [(μ2-pdt)2(μ3-S)Co4(CO)5(PCy3)] (2) and [(μ2-pdt)2(μ3-S)Co4(CO)4(L)] [L = Ph2PCH=CHPPh2, 3; Ph2PCH2N(Ph)CH2PPh2, 4; Ph2PCH2N(iPr)CH2PPh2, 5]. Complexes 1-5 have been fully characterized by spectroscopy and single-crystal X-ray diffraction studies. Cyclic voltammetry has revealed that complexes 1-5 show a reversible first reduction wave and are active for electrocatalytic proton reduction in the presence of CF3COOH. Protonation reactions have been monitored by (31)P and (1)H NMR and infrared spectroscopies, which revealed the formation of different protonated species. The mono-reduced species of 1-5 have been spectroscopically characterized by EPR and spectro-electro-infrared techniques. PMID:25639914

  16. Structures of intermediate transport states of ZneA, a Zn(II)/proton antiporter.

    PubMed

    Pak, John Edward; Ekendé, Elisabeth Ngonlong; Kifle, Efrem G; O'Connell, Joseph Daniel; De Angelis, Fabien; Tessema, Meseret B; Derfoufi, Kheiro-Mouna; Robles-Colmenares, Yaneth; Robbins, Rebecca A; Goormaghtigh, Erik; Vandenbussche, Guy; Stroud, Robert M

    2013-11-12

    Efflux pumps belonging to the ubiquitous resistance-nodulation-cell division (RND) superfamily transport substrates out of cells by coupling proton conduction across the membrane to a conformationally driven pumping cycle. The heavy metal-resistant bacteria Cupriavidus metallidurans CH34 relies notably on as many as 12 heavy metal efflux pumps of the RND superfamily. Here we show that C. metallidurans CH34 ZneA is a proton driven efflux pump specific for Zn(II), and that transport of substrates through the transmembrane domain may be electrogenic. We report two X-ray crystal structures of ZneA in intermediate transport conformations, at 3.0 and 3.7 Å resolution. The trimeric ZneA structures capture protomer conformations that differ in the spatial arrangement and Zn(II) occupancies at a proximal and a distal substrate binding site. Structural comparison shows that transport of substrates through a tunnel that links the two binding sites, toward an exit portal, is mediated by the conformation of a short 14-aa loop. Taken together, the ZneA structures presented here provide mechanistic insights into the conformational changes required for substrate efflux by RND superfamily transporters. PMID:24173033

  17. Structure-Independent Proton Transport in Cerium(III) Phosphate Nanowires.

    PubMed

    Pusztai, Péter; Haspel, Henrik; Tóth, Ildikó Y; Tombácz, Etelka; László, Krisztina; Kukovecz, Ákos; Kónya, Zoltán

    2015-05-13

    Understanding of water-related electrical conduction is of utmost importance in applications that utilize solid-state proton conductors. However, in spite of the vast amount of theoretical and experimental work published in the literature, thus far its mechanism remained unsolved. In this study, the structure-related ambient temperature electrical conduction of one-dimensional hydrophilic nanostructures was investigated. Cerium phosphate nanowires with monoclinic and hexagonal crystal structures were synthesized via the hydrothermal and ambient temperature precipitation routes, and their structural and surface properties were examined by using high-resolution transmission electron microscopy, X-ray diffractometry, nitrogen and water sorption, temperature-programmed ammonia desorption, and potentiometric titration techniques. The relative humidity (RH)-dependent charge-transport processes of hexagonal and monoclinic nanowires were investigated by means of impedance spectroscopy and transient ionic current measurement techniques to gain insight into their atomistic level mechanism. Although considerable differences in RH-dependent conductivity were first found, the distinct characteristics collapsed into a master curve when specific surface area and acidity were taken into account, implying structure-independent proton conduction mechanism in both types of nanowires. PMID:25859883

  18. Fabrication of sulfonated poly(ether ether ketone)-based hybrid proton-conducting membranes containing carboxyl or amino acid-functionalized titania by in situ sol-gel process

    NASA Astrophysics Data System (ADS)

    Yin, Yongheng; Xu, Tao; He, Guangwei; Jiang, Zhongyi; Wu, Hong

    2015-02-01

    Functionalized titania are used as fillers to modify the sulfonated poly(ether ether ketone) (SPEEK) membrane for improved proton conductivity and methanol barrier property. The functionalized titania sol which contains proton conductive carboxylic acid groups or amino acid groups are derived from a facile chelation method using different functional additives. Then the novel SPEEK/carboxylic acid-functionalized titania (SPEEK/TC) and SPEEK/amino acid-functionalized titania (SPEEK/TNC) hybrid membranes are fabricated via in situ sol-gel method. The anti-swelling property and thermal stability of hybrid membranes are enhanced owing to the formation of electrostatic force between SPEEK and titania nanoparticles. The hybrid membranes exhibit higher proton conductivity than plain SPEEK membrane because more proton transfer sites are provided by the functionalized titania nanoparticles. Particularly, the proton conductivity of SPEEK/TNC membrane with 15% filler content reaches up to 6.24 × 10-2 S cm-1, which is 3.5 times higher than that of the pure SPEEK membrane. For methanol permeability, the SPEEK/TNC membranes possess the lowest values because the acid-base interaction between sulfonic acid groups in SPEEK and amino groups in functionalized titania leads to a more compact membrane structure.

  19. Response functions of Fuji imaging plates to monoenergetic protons in the energy range 0.6-3.2 MeV

    SciTech Connect

    Bonnet, T.; Denis-Petit, D.; Gobet, F.; Hannachi, F.; Tarisien, M.; Versteegen, M.; Aleonard, M. M.

    2013-01-15

    We have measured the responses of Fuji MS, SR, and TR imaging plates (IPs) to protons with energies ranging from 0.6 to 3.2 MeV. Monoenergetic protons were produced with the 3.5 MV AIFIRA (Applications Interdisciplinaires de Faisceaux d'Ions en Region Aquitaine) accelerator at the Centre d'Etudes Nucleaires de Bordeaux Gradignan (CENBG). The IPs were irradiated with protons backscattered off a tantalum target. We present the photo-stimulated luminescence response of the IPs together with the fading measurements for these IPs. A method is applied to allow correction of fading effects for variable proton irradiation duration. Using the IP fading corrections, a model of the IP response function to protons was developed. The model enables extrapolation of the IP response to protons up to proton energies of 10 MeV. Our work is finally compared to previous works conducted on Fuji TR IP response to protons.

  20. X-ray-induced catalytic active-site reduction of a multicopper oxidase: structural insights into the proton-relay mechanism and O2-reduction states.

    PubMed

    Serrano-Posada, Hugo; Centeno-Leija, Sara; Rojas-Trejo, Sonia Patricia; Rodríguez-Almazán, Claudia; Stojanoff, Vivian; Rudiño-Piñera, Enrique

    2015-12-01

    During X-ray data collection from a multicopper oxidase (MCO) crystal, electrons and protons are mainly released into the system by the radiolysis of water molecules, leading to the X-ray-induced reduction of O2 to 2H2O at the trinuclear copper cluster (TNC) of the enzyme. In this work, 12 crystallographic structures of Thermus thermophilus HB27 multicopper oxidase (Tth-MCO) in holo, apo and Hg-bound forms and with different X-ray absorbed doses have been determined. In holo Tth-MCO structures with four Cu atoms, the proton-donor residue Glu451 involved in O2 reduction was found in a double conformation: Glu451a (∼7 Å from the TNC) and Glu451b (∼4.5 Å from the TNC). A positive peak of electron density above 3.5σ in an Fo - Fc map for Glu451a O(ℇ2) indicates the presence of a carboxyl functional group at the side chain, while its significant absence in Glu451b strongly suggests a carboxylate functional group. In contrast, for apo Tth-MCO and in Hg-bound structures neither the positive peak nor double conformations were observed. Together, these observations provide the first structural evidence for a proton-relay mechanism in the MCO family and also support previous studies indicating that Asp106 does not provide protons for this mechanism. In addition, eight composite structures (Tth-MCO-C1-8) with different X-ray-absorbed doses allowed the observation of different O2-reduction states, and a total depletion of T2Cu at doses higher than 0.2 MGy showed the high susceptibility of this Cu atom to radiation damage, highlighting the importance of taking radiation effects into account in biochemical interpretations of an MCO structure. PMID:26627648

  1. Structure and Function in Soil Hydrology

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Structure of soil and soil cover is the major control of soil hydrologic functioning, being in turn controlled with multiple feedbacks. Existing methods and parameters to characterize both soil/soil cover structure and soil hydrologic functioning are scale-dependent. The purpose of this presentation...

  2. Molecular hydrogen messengers can lead to structural infidelity: A cautionary tale of protonated glycine

    SciTech Connect

    Masson, Antoine Rizzo, Thomas R. E-mail: thomas.rizzo@epfl.ch; Williams, Evan R. E-mail: thomas.rizzo@epfl.ch

    2015-09-14

    The effects of tagging protonated glycine with either He or between 1 and 14 H{sub 2} molecules on the infrared photodissociation spectra and the ion structure were investigated. Differences in the IR spectra with either a single He atom or H{sub 2} molecule attached indicate that even a single H{sub 2} molecule can affect the frequencies of some vibrational bands of this simple ion. The protonation site is the preferred location of the tag with He and with up to two H{sub 2} molecules, but evidence for H{sub 2} attachment to the hydrogen atom of the uncharged carboxylic acid is observed for ions tagged with three or more H{sub 2} molecules. This results in a 55 cm{sup −1} red shift in the carboxylic acid OH stretch, and evidence for some structural isomers where the hydrogen bond between the protonated nitrogen and the carbonyl oxygen is partially broken; as a result H{sub 2} molecules attached to this site are observed. These results are supported by theory, which indicates that H{sub 2} molecules can effectively break this weak hydrogen bond with three or more H{sub 2} molecules. These results indicate that large spectral shifts as a result of H{sub 2} molecules attaching to sites remote from the charge can occur and affect stretching frequencies as a result of charge transfer, and that tagging with multiple H{sub 2} molecules can change the structure of the ion itself.

  3. Correlation Functions and Glass Structure

    NASA Astrophysics Data System (ADS)

    Chergui, Y.; Nehaoua, N.; Telghemti, B.; Guemid, S.; Deraddji, N. E.; Belkhir, H.; Mekki, D. E.

    2011-04-01

    This work presents the use of molecular dynamics (MD) and the code of Dl Poly, in order to study the structure of fluoride glass after melting and quenching. We are realized the processing phase liquid-phase, simulating rapid quenching at different speeds to see the effect of quenching rate on the operation of the devitrification. This technique of simulation has become a powerful tool for investigating the microscopic behaviour of matter as well as for calculating macroscopic observable quantities. As basic results, we calculated the interatomic distance, angles and statistics, which help us to know the geometric form and the structure of PbF2. These results are in experimental agreement to those reported in literature.

  4. Structure-function investigations of bacterial photosynthetic reaction centers.

    PubMed

    Leonova, M M; Fufina, T Yu; Vasilieva, L G; Shuvalov, V A

    2011-12-01

    During photosynthesis light energy is converted into energy of chemical bonds through a series of electron and proton transfer reactions. Over the first ultrafast steps of photosynthesis that take place in the reaction center (RC) the quantum efficiency of the light energy transduction is nearly 100%. Compared to the plant and cyanobacterial photosystems, bacterial RCs are well studied and have relatively simple structure. Therefore they represent a useful model system both for manipulating of the electron transfer parameters to study detailed mechanisms of its separate steps as well as to investigate the common principles of the photosynthetic RC structure, function, and evolution. This review is focused on the research papers devoted to chemical and genetic modifications of the RCs of purple bacteria in order to study principles and mechanisms of their functioning. Investigations of the last two decades show that the maximal rates of the electron transfer reactions in the RC depend on a number of parameters. Chemical structure of the cofactors, distances between them, their relative orientation, and interactions to each other are of great importance for this process. By means of genetic and spectral methods, it was demonstrated that RC protein is also an essential factor affecting the efficiency of the photochemical charge separation. Finally, some of conservative water molecules found in RC not only contribute to stability of the protein structure, but are directly involved in the functioning of the complex. PMID:22339599

  5. Structure of proton centers and associated nonthermal bursts at microwave frequencies

    NASA Technical Reports Server (NTRS)

    Enome, S.; Tanaka, H.

    1973-01-01

    A very broad band of electromagnetic radiation is emitted during solar flares, especially at the explosive phase. The existence of a large variety of plasmas with various densities and a wide range of temperatures or energies is proposed as the initiating agent. The manner in which the plasmas are heated and accelerated to subrelativistic and relativistic energies is discussed. Observational evidence on the characteristics of active regions which produced proton flares and on the structure of the associated nonthermal microwave bursts of the sun is presented. The behavior of subrelativistic electrons on the sun is described.

  6. Nanohydration of uracil: emergence of three-dimensional structures and proton-induced charge transfer.

    PubMed

    Bacchus-Montabonel, Marie-Christine; Calvo, Florent

    2015-04-21

    Stepwise hydration of uracil has been theoretically revisited using different methods ranging from classical force fields to quantum chemical approaches. Hydration initially begins within the uracil plane but proceeds at four molecules into three-dimensional configurations or even water clusters next to the nucleobase. The relative stability between the various structures is significantly affected by zero-point energy and finite temperature (entropy) effects and also gives rise to markedly different responses to an excitation by an impinging high-energy proton. In particular, charge transfer to the molecular complex is dramatically altered in collisions toward the coating cluster but barely modified for peripheral hydration patterns. PMID:25793649

  7. Medium-spin structure of single valence-proton nucleus {sup 133}Sb

    SciTech Connect

    Urban, W.; Kurcewicz, W.; Korgul, A.; Daly, P. J.; Bhattacharyya, P.; Zhang, C. T.; Durell, J. L.; Leddy, M. J.; Jones, M. A.; Phillips, W. R.

    2000-08-01

    Excited states in the nucleus {sup 133}Sb, populated in spontaneous fission of {sup 248}Cm, were studied with EUROGAM2. Medium-spin structure, described as the {nu}(f{sub 7/2}h{sub 11/2}{sup -1}) multiplet of the {sup 132}Sn core coupled to the odd proton in the g{sub 7/2} orbital, has been identified in this nucleus. Levels corresponding to the octupole excitations of the {sup 132}Sn core were also identified. Some uncertainties concerning isomeric decays in {sup 133}Sb, observed in previous works, have been resolved. (c) 2000 The American Physical Society.

  8. The structure and function of catalytic RNAs.

    PubMed

    Wu, QiJia; Huang, Lin; Zhang, Yi

    2009-03-01

    Before the discovery of ribozymes, RNA had been proposed to function as a catalyst, based on the discovery that RNA folded into high-ordered structures as protein did. This hypothesis was confirmed in the 1980s, after the discovery of Tetrahymena group I intron and RNase P ribozyme. There have been about ten ribozymes identified during the past thirty years, as well as the fact that ribosomes function as ribozymes. Advances have been made in understanding the structures and functions of ribozymes, with numerous crystal structures resolved in the past years. Here we review the structure-function relationship of both small and large ribozymes, especially the structural basis of their catalysis. ribozyme, structure, catalysis. PMID:19294348

  9. Weak-coupling structure of proton resonant states in 23Al studied with RI beam at CNS

    NASA Astrophysics Data System (ADS)

    He, J. J.; Kubono, S.; Teranishi, T.; Notani, M.; Michimasa, S.; Baba, H.; Nishimura, S.; Nishimura, M.; Yanagisawa, Y.; Hokoiwa, N.; Kibe, M.; Gono, Y.; Moon, J. Y.; Lee, J. H.; Lee, C. S.; Iwasaki, H.; Kato, S.

    2006-07-01

    Proton resonances in 23Al have been investigated for the first time by the resonant elastic and inelastic scattering of 22Mg+p by using a 4.38 MeV/nucleon 22Mg beam bombarding a thick Hydrogen target. The low-energy 22Mg beam was separated by the CNS radioactive ion beam separator (CRIB). A new resonant state due to elastic scattering was observed at Ex = 3.00 MeV with a Jπ = (3/2+) assignment. Other three excited states due to resonant inelastic scattering at 3.14, 3.26 and 3.95 MeV were identified and all mainly decay to the first excited state in 22Mg by the proton emissions. The newly observed 3.95-MeV state probably has a spin-parity of Jπ = (7/2+). The resonant properties were determined from an R-matrix analysis of the excitation functions. The weak-coupling structure in 23Al is discussed in conjunction with a shell-model calculation.

  10. Study of proton resonance structure in 27P via resonant elastic scattering of 26Si+p

    NASA Astrophysics Data System (ADS)

    Jung, H. S.; Lee, C. S.; Kwon, Y. K.; Moon, J. Y.; Lee, J. H.; Yun, C. C.; Kubono, S.; Yamaguchi, H.; Hashimoto, T.; Kahl, D.; Hayakawa, S.; Choi, Seonho; Kim, M. J.; Kim, Y. H.; Kim, Y. K.; Park, J. S.; Kim, E. J.; Moon, C.-B.; Teranishi, T.; Wakabayashi, Y.; Iwasa, N.; Yamada, T.; Togano, Y.; Kato, S.; Cherubini, S.; Rapisarda, G. G.

    2012-11-01

    A measurement of resonant elastic scattering of 26Si+p was performed with a thick target using a 26Si radioactive ion beam at the CRIB (CNS Radioactive Ion Beam separator) of the Center for Nuclear Study (CNS), the University of Tokyo. The excitation function of 27P was measured successfully with the inverse kinematics method through a covered the range of excitation energies from Ex ~ 2.3 to 3.8 MeV, providing information about the resonance structure of this nucleus. The properties of these resonances are important to better determine the production rates of 26Si(p,g)27P reaction, which is one of the astrophysically important nuclear reactions to understand the production of the 26Al. Some new resonant states have been investigated, and determined their resonance parameters, such as excitation energies, proton partial widths, and spin-parities by R-matrix calculation.

  11. Structure and Function of the Mitochondrial Ribosome.

    PubMed

    Greber, Basil J; Ban, Nenad

    2016-06-01

    Mitochondrial ribosomes (mitoribosomes) perform protein synthesis inside mitochondria, the organelles responsible for energy conversion and adenosine triphosphate production in eukaryotic cells. Throughout evolution, mitoribosomes have become functionally specialized for synthesizing mitochondrial membrane proteins, and this has been accompanied by large changes to their structure and composition. We review recent high-resolution structural data that have provided unprecedented insight into the structure and function of mitoribosomes in mammals and fungi. PMID:27023846

  12. [Structure and function of sphingomyelinase].

    PubMed

    Oda, Masataka

    2009-10-01

    Bacillus cereus is one that causes of opportunistic human infections. Sphingomyelinase produced by B. cereus is assumed a virulence factor for the infection. Sphingomyelinase from Bacillus cereus (Bc-SMase) is Mg(2+)-containing metalloenzyme. Bc-SMase is a family of neutral SMase (nSMase) and mimics the actions of the endogenous mammalian nSMase in causing differentiation, development, and apoptosis. Bc-SMase may be a good model for the poorly characterized mammalian nSMase. Activation of Bc-SMase by divalent metal ions was in the order Co(2+)>Mn(2+)>Mg(2+)>Ca(2+)>Sr(2+). Crystal structure analysis of Bc-SMase bound to Co(2+), Mg(2+), or Ca(2+) revealed that the water-bridged double divalent metal ions at the center of the cleft in both the Co(2+)- and Mg(2+)-bound forms is the catalytic architecture required for sphingomyelinase activity. In contrast, the architecture of Ca(2+) binding at the site showed only one binding site. A further single metal-binding site existed at one side edge of the cleft. Based on the highly conserved nature of amino acid residues of the binding sites, the crystal structure of Bc-SMase with Mg(2+) or Co(2+) provided a common structural framework applicable to phosphohydrolases belonging to the DNase I-like folding superfamily. In addition, our analysis provided evidence that beta-hairpin containing the aromatic amino acid residues and the metal ion of the side-edge participate in binding to sphinogmyelin and membranes containing sphingomyelin. This article summarized current knowledge of characteristics and mode of action of Bc-SMase. PMID:19797879

  13. Structure and function in soil hydrology

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Structure of soil and soil cover is the major control of soil functioning, being in turn controlled with multiple feedbacks. Existing methods and parameters to characterize soil and soil cover structure are scale-dependent. The purpose of this talk to suggest that the effect of structure on soil h...

  14. Tear Lipocalin: Structure and Function

    PubMed Central

    Dartt, Darlene A.

    2014-01-01

    Lipocalins are a family of diverse low molecular weight proteins that act extracellularly. They use multiple recognition properties that include: 1) ligand binding to small hydrophobic molecules, 2) macromolecular complexation with other soluble macromolecules, and 3) binding to specific cell surface receptors to deliver cargo. Tear lipocalin (TLC) is a major protein in tears and has a large ligand binding cavity that allows the lipocalin to bind an extensive and diverse set of lipophilic molecules. TLC can also bind to macromolecules including the tear proteins lactoferin and lysozyme. The receptor to which TLC binds is termed tear lipocalin interacting membrane receptor (LIMR). LIMR appears to work by endocytosis. TLC has a variety of suggested functions in tears including regulation of tear viscosity, binding and release of lipids, endonuclease inactivation of viral DNA, binding of microbial siderophores (iron chelators used to deliver essential iron to bacteria), use as a biomarker for dry eye, and possession of anti-inflammatory activity. Additional research is warranted to determine the actual functions of TLC in tears and the presence of its receptor on the ocular surface. PMID:21791187

  15. Endocrine function following high dose proton therapy for tumors of the upper clivus

    SciTech Connect

    Slater, J.D.; Austin-Seymour, M.; Munzenrider, J.; Birnbaum, S.; Carroll, R.; Klibanski, A.; Riskind, P.; Urie, M.; Verhey, L.; Goitein, M.

    1988-09-01

    The endocrine status of patients receiving proton radiation for tumors of the upper clivus was reviewed to evaluate the effect of high dose treatment on the pituitary gland. The fourteen patients had chordomas or low grade chondrosarcomas and were all treated by the same techniques. The median tumor dose was 69.7 Cobalt Gray Equivalent (CGE) with a range from 66.6 to 74.4 CGE. (CGE is used because modulated protons have an RBE of 1.1 compared to 60Co). The daily fraction size was 1.8-2.1 CGE. The median follow-up time is 48 months, ranging from 30 to 68 months. All treatments were planned using a computerized multi-dimensional system with the position of the pituitary outlined on the planning CT scan. Review of the dose distribution indicated that the dose to the pituitary ranged from 60.5 to 72.3 CGE, with a median of 67.6 CGE. One female patient had decreased thyroid and gonadotropin function at the time of diagnosis and has been on hormone replacement since that time. The other three females were all pre-menopausal at the time of radiotherapy. At this time four patients (3 males and 1 female) have developed endocrine abnormalities 14 to 45 months after irradiation. All four had evidence of hypothyroidism and two have also developed corticotropin deficiency. The three males had decreased testosterone levels; the female patient developed amenorrhea and hyperprolactinemia. All four are asymptomatic with ongoing hormone replacement.

  16. Transverse spin structure function g2(x ,Q2) in the valon model

    NASA Astrophysics Data System (ADS)

    Yazdi, Z. Alizadeh; Tahamtan, A.; Taghavi-Shahri, F.; Arash, F.; Zomorrodian, M. E.

    2015-07-01

    The spin dependent structure function, g2w w, is calculated in the valon model. A simple approach is given for the determination of the twist-3 part of g2¯(x ,Q2) in Mellin space, thus enabling us to obtain the full transverse structure function g2(x ,Q2) for the proton, neutron, and deuteron. In light of the new data, we have further calculated the transversely polarized structure function of g23He(x ,Q2) . Our results are checked against the experimental data and nice agreements are observed.

  17. Changes in gastrointestinal tract function and structure in functional dyspepsia.

    PubMed

    Vanheel, Hanne; Farré, Ricard

    2013-03-01

    Functional dyspepsia is an extremely common disorder of gastrointestinal function. The disorder is thought to be heterogeneous, with different pathophysiological mechanisms underlying varied symptom patterns. A diversity of changes in gastrointestinal tract function and structure has been described in functional dyspepsia. These involve alterations in the stomach, such as impaired accommodation, delayed gastric emptying and hypersensitivity, and alterations in the duodenum, such as increased sensitivity to duodenal acid and/or lipids and low-grade inflammation. In this Review, we summarize all these abnormalities in an attempt to provide an integrated overview of the pathophysiological mechanisms in functional dyspepsia. PMID:23318268

  18. The orisome: structure and function

    PubMed Central

    Leonard, Alan C.; Grimwade, Julia E.

    2015-01-01

    During the cell division cycle of all bacteria, DNA-protein complexes termed orisomes trigger the onset of chromosome duplication. Orisome assembly is both staged and stringently regulated to ensure that DNA synthesis begins at a precise time and only once at each origin per cycle. Orisomes comprise multiple copies of the initiator protein DnaA, which oligomerizes after interacting with specifically positioned recognition sites in the unique chromosomal replication origin, oriC. Since DnaA is highly conserved, it is logical to expect that all bacterial orisomes will share fundamental attributes. Indeed, although mechanistic details remain to be determined, all bacterial orisomes are capable of unwinding oriC DNA and assisting with loading of DNA helicase onto the single-strands. However, comparative analysis of oriCs reveals that the arrangement and number of DnaA recognition sites is surprisingly variable among bacterial types, suggesting there are many paths to produce functional orisome complexes. Fundamental questions exist about why these different paths exist and which features of orisomes must be shared among diverse bacterial types. In this review we present the current understanding of orisome assembly and function in Escherichia coli and compare the replication origins among the related members of the Gammaproteobacteria. From this information we propose that the diversity in orisome assembly reflects both the requirement to regulate the conformation of origin DNA as well as to provide an appropriate cell cycle timing mechanism that reflects the lifestyle of the bacteria. We suggest that identification of shared steps in orisome assembly may reveal particularly good targets for new antibiotics. PMID:26082765

  19. Molecular Mechanism of Biological Proton Transport

    SciTech Connect

    Pomes, R.

    1998-09-01

    Proton transport across lipid membranes is a fundamental aspect of biological energy transduction (metabolism). This function is mediated by a Grotthuss mechanism involving proton hopping along hydrogen-bonded networks embedded in membrane-spanning proteins. Using molecular simulations, the authors have explored the structural, dynamic, and thermodynamic properties giving rise to long-range proton translocation in hydrogen-bonded networks involving water molecules, or water wires, which are emerging as ubiquitous H{sup +}-transport devices in biological systems.

  20. Crystal structure, spectroscopy, DFT studies and thermal characterization of Cobalt(II) complex with 2-protonated aminopyridinium cation as ligand

    NASA Astrophysics Data System (ADS)

    Mhadhbi, Noureddine; Saïd, Salem; Elleuch, Slim; Naïli, Houcine

    2016-03-01

    Single crystals of a new organic-inorganic hybrid compound (2-HAMP)2[CoBr4], (2-HAMP = 2-protonated aminopyridinium cation) was synthesized and characterized by X-Ray diffraction at room temperature, DTA-TG measurement, FT-IR and FT-Raman spectroscopies and optical absorption. Its crystal structure is a packing of alternated organic and inorganic layers parallel to (a, b) plane. The different components are connected by a network of N/C-H⋯Br hydrogen bonds and halogen⋯halogen interactions. These hydrogen bonds give notable vibrational effects. Theoretical calculations were performed using density functional theory (DFT) for studying the molecular structure, vibrational spectra and optical properties of the investigated molecule in the ground state. The optimized geometrical parameters obtained by DFT calculations are in good agreement with single crystal XRD data. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complements with the experimental findings. The simulated spectra satisfactorily coincide with the experimental UV-Visible spectrum. The results show good consistent with the experiment and confirm the contribution of metal orbital to the HOMO-LUMO boundary. Thermal analysis studies indicate the presence of three phase transitions at 68, 125 and 172 °C, which are confirmed by X-ray powder diffraction as a function of temperature.

  1. Three dimensional structure prediction and proton nuclear magnetic resonance analysis of toxic pesticides in human blood plasma

    PubMed Central

    Sharma, Amit Kumar; Tiwari, Rajeev Kumar; Gaur, Mulayam Singh

    2012-01-01

    The purpose of this study was to investigate the nuclear magnetic resonance (NMR) assignments of hydrolyzed products extracted from human blood plasma. The correlations between chemical, functional and structural properties of highly toxic pesticides were investigated using the PreADME analysis. We observed that toxic pesticides possessed higher molecular weight and, more hydrogen bond donors and acceptors when compared with less toxic pesticides. The occurrence of functional groups and structural properties was analyzed using 1H-NMR. The 1H-NMR spectra of the phosphomethoxy class of pesticides were characterized by methyl resonances at 3.7-3.9 ppm (δ) with the coupling constants of 11-16 Hz (JP-CH3). In phosphoethoxy pesticides, the methyl resonance was about 1.4 ppm (δ) with the coupling constant of 10 Hz (JP-CH2) and the methylene resonances was 4.2-4.4 ppm (δ) with the coupling constant of 0.8 Hz (JP-CH3), respectively. Our study shows that the values of four parameters such as chemical shift, coupling constant, integration and relaxation time correlated with the concentration of toxic pesticides, and can be used to characterise the proton groups in the molecular structures of toxic pesticides. PMID:23554747

  2. Evidence for a spin-aligned neutron-proton paired phase from the level structure of (92)Pd.

    PubMed

    Cederwall, B; Moradi, F Ghazi; Bäck, T; Johnson, A; Blomqvist, J; Clément, E; de France, G; Wadsworth, R; Andgren, K; Lagergren, K; Dijon, A; Jaworski, G; Liotta, R; Qi, C; Nyakó, B M; Nyberg, J; Palacz, M; Al-Azri, H; Algora, A; de Angelis, G; Ataç, A; Bhattacharyya, S; Brock, T; Brown, J R; Davies, P; Di Nitto, A; Dombrádi, Zs; Gadea, A; Gál, J; Hadinia, B; Johnston-Theasby, F; Joshi, P; Juhász, K; Julin, R; Jungclaus, A; Kalinka, G; Kara, S O; Khaplanov, A; Kownacki, J; La Rana, G; Lenzi, S M; Molnár, J; Moro, R; Napoli, D R; Singh, B S Nara; Persson, A; Recchia, F; Sandzelius, M; Scheurer, J-N; Sletten, G; Sohler, D; Söderström, P-A; Taylor, M J; Timár, J; Valiente-Dobón, J J; Vardaci, E; Williams, S

    2011-01-01

    Shell structure and magic numbers in atomic nuclei were generally explained by pioneering work that introduced a strong spin-orbit interaction to the nuclear shell model potential. However, knowledge of nuclear forces and the mechanisms governing the structure of nuclei, in particular far from stability, is still incomplete. In nuclei with equal neutron and proton numbers (N = Z), enhanced correlations arise between neutrons and protons (two distinct types of fermions) that occupy orbitals with the same quantum numbers. Such correlations have been predicted to favour an unusual type of nuclear superfluidity, termed isoscalar neutron-proton pairing, in addition to normal isovector pairing. Despite many experimental efforts, these predictions have not been confirmed. Here we report the experimental observation of excited states in the N = Z = 46 nucleus (92)Pd. Gamma rays emitted following the (58)Ni((36)Ar,2n)(92)Pd fusion-evaporation reaction were identified using a combination of state-of-the-art high-resolution γ-ray, charged-particle and neutron detector systems. Our results reveal evidence for a spin-aligned, isoscalar neutron-proton coupling scheme, different from the previous prediction. We suggest that this coupling scheme replaces normal superfluidity (characterized by seniority coupling) in the ground and low-lying excited states of the heaviest N = Z nuclei. Such strong, isoscalar neutron-proton correlations would have a considerable impact on the nuclear level structure and possibly influence the dynamics of rapid proton capture in stellar nucleosynthesis. PMID:21179086

  3. Advances in structural and functional analysis of membrane proteins by electron crystallography

    PubMed Central

    Wisedchaisri, Goragot; Reichow, Steve L.; Gonen, Tamir

    2011-01-01

    Summary Electron crystallography is a powerful technique for the study of membrane protein structure and function in the lipid environment. When well-ordered two-dimensional crystals are obtained the structure of both protein and lipid can be determined and lipid-protein interactions analyzed. Protons and ionic charges can be visualized by electron crystallography and the protein of interest can be captured for structural analysis in a variety of physiologically distinct states. This review highlights the strengths of electron crystallography and the momentum that is building up in automation and the development of high throughput tools and methods for structural and functional analysis of membrane proteins by electron crystallography. PMID:22000511

  4. Chloroplast evolution, structure and functions

    PubMed Central

    Jensen, Poul Erik

    2014-01-01

    In this review, we consider a selection of recent advances in chloroplast biology. These include new findings concerning chloroplast evolution, such as the identification of Chlamydiae as a third partner in primary endosymbiosis, a second instance of primary endosymbiosis represented by the chromatophores found in amoebae of the genus Paulinella, and a new explanation for the longevity of captured chloroplasts (kleptoplasts) in sacoglossan sea slugs. The controversy surrounding the three-dimensional structure of grana, its recent resolution by tomographic analyses, and the role of the CURVATURE THYLAKOID1 (CURT1) proteins in supporting grana formation are also discussed. We also present an updated inventory of photosynthetic proteins and the factors involved in the assembly of thylakoid multiprotein complexes, and evaluate findings that reveal that cyclic electron flow involves NADPH dehydrogenase (NDH)- and PGRL1/PGR5-dependent pathways, both of which receive electrons from ferredoxin. Other topics covered in this review include new protein components of nucleoids, an updated inventory of the chloroplast proteome, new enzymes in chlorophyll biosynthesis and new candidate messengers in retrograde signaling. Finally, we discuss the first successful synthetic biology approaches that resulted in chloroplasts in which electrons from the photosynthetic light reactions are fed to enzymes derived from secondary metabolism. PMID:24991417

  5. The energy spectra of solar energetic protons in the large energy range: their functional form and parameters.

    NASA Astrophysics Data System (ADS)

    Nymmik, Rikho; Pervaia, Taisia

    2016-07-01

    Experimental data on the fluxes of protons of solar energetic particles (SEP) are analyzed. It is known that above energies of 2-45 MeV (averaging 27-30 MeV), the proton spectra are a power-law function of the energy (at relativistic energies - from the momentum) of the particles. At lower energies, the spectra become harder, with the high-energy part of the spectra forming the "knee". This report is devoted to the determination of the parameters of the SEP spectra, having the form of a "double power-law shape", to ascertain the reliability of the parameters of the approximations of the experimental data.

  6. Structure of a Prokaryotic Virtual Proton Pump at 3.2 Astroms Resolution

    SciTech Connect

    Fang, Y.; Jayaram, H; Shane, T; Partensky, L; Wu, F; williams, C; Xiong, Y; Miller, C

    2009-01-01

    To reach the mammalian gut, enteric bacteria must pass through the stomach. Many such organisms survive exposure to the harsh gastric environment (pH 1.5-4) by mounting extreme acid-resistance responses, one of which, the arginine-dependent system of Escherichia coli, has been studied at levels of cellular physiology, molecular genetics and protein biochemistry. This multiprotein system keeps the cytoplasm above pH 5 during acid challenge by continually pumping protons out of the cell using the free energy of arginine decarboxylation. At the heart of the process is a 'virtual proton pump' in the inner membrane, called AdiC, that imports L-arginine from the gastric juice and exports its decarboxylation product agmatine. AdiC belongs to the APC superfamily of membrane proteins, which transports amino acids, polyamines and organic cations in a multitude of biological roles, including delivery of arginine for nitric oxide synthesis, facilitation of insulin release from pancreatic beta-cells, and, when inappropriately overexpressed, provisioning of certain fast-growing neoplastic cells with amino acids. High-resolution structures and detailed transport mechanisms of APC transporters are currently unknown. Here we describe a crystal structure of AdiC at 3.2 A resolution. The protein is captured in an outward-open, substrate-free conformation with transmembrane architecture remarkably similar to that seen in four other families of apparently unrelated transport proteins.

  7. Structure of a prokaryotic virtual proton pump at 3.2 Å resolution

    SciTech Connect

    Fang, Yiling; Jayaram, Hariharan; Shane, Tania; Kolmakova-Partensky, Ludmila; Wu, Fang; Williams, Carole; Xiong, Yong; Miller, Christopher

    2009-09-15

    To reach the mammalian gut, enteric bacteria must pass through the stomach. Many such organisms survive exposure to the harsh gastric environment (pH 1.5-4) by mounting extreme acid-resistance responses, one of which, the arginine-dependent system of Escherichia coli, has been studied at levels of cellular physiology, molecular genetics and protein biochemistry. This multiprotein system keeps the cytoplasm above pH 5 during acid challenge by continually pumping protons out of the cell using the free energy of arginine decarboxylation. At the heart of the process is a 'virtual proton pump' in the inner membrane, called AdiC, that imports L-arginine from the gastric juice and exports its decarboxylation product agmatine. AdiC belongs to the APC superfamily of membrane proteins, which transports amino acids, polyamines and organic cations in a multitude of biological roles, including delivery of arginine for nitric oxide synthesis, facilitation of insulin release from pancreatic {beta}-cells, and, when inappropriately overexpressed, provisioning of certain fast-growing neoplastic cells with amino acids. High-resolution structures and detailed transport mechanisms of APC transporters are currently unknown. Here we describe a crystal structure of AdiC at 3.2 {angstrom} resolution. The protein is captured in an outward-open, substrate-free conformation with transmembrane architecture remarkably similar to that seen in four other families of apparently unrelated transport proteins.

  8. Structure and transport mechanism of the sodium/proton antiporter MjNhaP1

    PubMed Central

    Paulino, Cristina; Wöhlert, David; Kapotova, Ekaterina; Yildiz, Özkan; Kühlbrandt, Werner

    2014-01-01

    Sodium/proton antiporters are essential for sodium and pH homeostasis and play a major role in human health and disease. We determined the structures of the archaeal sodium/proton antiporter MjNhaP1 in two complementary states. The inward-open state was obtained by x-ray crystallography in the presence of sodium at pH 8, where the transporter is highly active. The outward-open state was obtained by electron crystallography without sodium at pH 4, where MjNhaP1 is inactive. Comparison of both structures reveals a 7° tilt of the 6 helix bundle. 22Na+ uptake measurements indicate non-cooperative transport with an activity maximum at pH 7.5. We conclude that binding of a Na+ ion from the outside induces helix movements that close the extracellular cavity, open the cytoplasmic funnel, and result in a ∼5 Å vertical relocation of the ion binding site to release the substrate ion into the cytoplasm. DOI: http://dx.doi.org/10.7554/eLife.03583.001 PMID:25426803

  9. The self-consistent charge density functional tight binding method applied to liquid water and the hydrated excess proton: benchmark simulations.

    PubMed

    Maupin, C Mark; Aradi, Bálint; Voth, Gregory A

    2010-05-27

    The self-consistent charge density functional tight binding (SCC-DFTB) method is a relatively new approximate electronic structure method that is increasingly used to study biologically relevant systems in aqueous environments. There have been several gas phase cluster calculations that indicate, in some instances, an ability to predict geometries, energies, and vibrational frequencies in reasonable agreement with high level ab initio calculations. However, to date, there has been little validation of the method for bulk water properties, and no validation for the properties of the hydrated excess proton in water. Presented here is a detailed SCC-DFTB analysis of the latter two systems. This work focuses on the ability of the original SCC-DFTB method, and a modified version that includes a hydrogen bonding damping function (HBD-SCC-DFTB), to describe the structural, energetic, and dynamical nature of these aqueous systems. The SCC-DFTB and HBD-SCC-DFTB results are compared to experimental data and Car-Parrinello molecular dynamics (CPMD) simulations using the HCTH/120 gradient-corrected exchange-correlation energy functional. All simulations for these systems contained 128 water molecules, plus one additional proton in the case of the excess proton system, and were carried out in a periodic simulation box with Ewald long-range electrostatics. The liquid water structure for the original SCC-DFTB is shown to poorly reproduce bulk water properties, while the HBD-SCC-DFTB somewhat more closely represents bulk water due to an improved ability to describe hydrogen bonding energies. Both SCC-DFTB methods are found to underestimate the water dimer interaction energy, resulting in a low heat of vaporization and a significantly elevated water oxygen diffusion coefficient as compared to experiment. The addition of an excess hydrated proton to the bulk water resulted in the Zundel cation (H(5)O(2)(+)) stabilized species being the stable form of the charge defect, which

  10. Jet and underlying event properties as a function of charged-particle multiplicity in proton-proton collisions at sqrt(s) = 7 TeV

    SciTech Connect

    Chatrchyan, Serguei; et al.,

    2013-12-17

    Characteristics of multi-particle production in proton-proton collisions at sqrt(s) = 7 TeV are studied as a function of the charged-particle multiplicity, N[ch]. The produced particles are separated into two classes: those belonging to jets and those belonging to the underlying event. Charged particles are measured with pseudorapidity abs(eta) < 2.4 and transverse momentum pt > 0.25 GeV. Jets are reconstructed from charged-particles only and required to have pt > 5 GeV. The distributions of jet pt, average pt of charged particles belonging to the underlying event or to jets, jet rates, and jet shapes are presented as functions of N[ch] and compared to the predictions of the PYTHIA and HERWIG event generators. Predictions without multi-parton interactions fail completely to describe the N[ch]-dependence observed in the data. For increasing N[ch], PYTHIA systematically predicts higher jet rates and harder pt spectra than seen in the data, whereas HERWIG shows the opposite trends. At the highest multiplicity, the data-model agreement is worse for most observables, indicating the need for further tuning and/or new model ingredients.

  11. Toward Structural Correctness: Aquatolide and the Importance of 1D Proton NMR FID Archiving

    PubMed Central

    2016-01-01

    The revision of the structure of the sesquiterpene aquatolide from a bicyclo[2.2.0]hexane to a bicyclo[2.1.1]hexane structure using compelling NMR data, X-ray crystallography, and the recent confirmation via full synthesis exemplify that the achievement of “structural correctness” depends on the completeness of the experimental evidence. Archived FIDs and newly acquired aquatolide spectra demonstrate that archiving and rigorous interpretation of 1D 1H NMR data may enhance the reproducibility of (bio)chemical research and curb the growing trend of structural misassignments. Despite being the most accessible NMR experiment, 1D 1H spectra encode a wealth of information about bonds and molecular geometry that may be fully mined by 1H iterative full spin analysis (HiFSA). Fully characterized 1D 1H spectra are unideterminant for a given structure. The corresponding FIDs may be readily submitted with publications and collected in databases. Proton NMR spectra are indispensable for structural characterization even in conjunction with 2D data. Quantum interaction and linkage tables (QuILTs) are introduced for a more intuitive visualization of 1D J-coupling relationships, NOESY correlations, and heteronuclear experiments. Overall, this study represents a significant contribution to best practices in NMR-based structural analysis and dereplication. PMID:26812443

  12. Toward Structural Correctness: Aquatolide and the Importance of 1D Proton NMR FID Archiving.

    PubMed

    Pauli, Guido F; Niemitz, Matthias; Bisson, Jonathan; Lodewyk, Michael W; Soldi, Cristian; Shaw, Jared T; Tantillo, Dean J; Saya, Jordy M; Vos, Klaas; Kleinnijenhuis, Roel A; Hiemstra, Henk; Chen, Shao-Nong; McAlpine, James B; Lankin, David C; Friesen, J Brent

    2016-02-01

    The revision of the structure of the sesquiterpene aquatolide from a bicyclo[2.2.0]hexane to a bicyclo[2.1.1]hexane structure using compelling NMR data, X-ray crystallography, and the recent confirmation via full synthesis exemplify that the achievement of "structural correctness" depends on the completeness of the experimental evidence. Archived FIDs and newly acquired aquatolide spectra demonstrate that archiving and rigorous interpretation of 1D (1)H NMR data may enhance the reproducibility of (bio)chemical research and curb the growing trend of structural misassignments. Despite being the most accessible NMR experiment, 1D (1)H spectra encode a wealth of information about bonds and molecular geometry that may be fully mined by (1)H iterative full spin analysis (HiFSA). Fully characterized 1D (1)H spectra are unideterminant for a given structure. The corresponding FIDs may be readily submitted with publications and collected in databases. Proton NMR spectra are indispensable for structural characterization even in conjunction with 2D data. Quantum interaction and linkage tables (QuILTs) are introduced for a more intuitive visualization of 1D J-coupling relationships, NOESY correlations, and heteronuclear experiments. Overall, this study represents a significant contribution to best practices in NMR-based structural analysis and dereplication. PMID:26812443

  13. Electronic structure tuning of diamondoids through functionalization

    NASA Astrophysics Data System (ADS)

    Rander, Torbjörn; Staiger, Matthias; Richter, Robert; Zimmermann, Tobias; Landt, Lasse; Wolter, David; Dahl, Jeremy E.; Carlson, Robert M. K.; Tkachenko, Boryslav A.; Fokina, Natalie A.; Schreiner, Peter R.; Möller, Thomas; Bostedt, Christoph

    2013-01-01

    We investigated the changes in electronic structures induced by chemical functionalization of the five smallest diamondoids using valence photoelectron spectroscopy. Through the variation of three parameters, namely functional group (thiol, hydroxy, and amino), host cluster size (adamantane, diamantane, triamantane, [121]tetramantane, and [1(2,3)4]pentamantane), and functionalization site (apical and medial) we are able to determine to what degree these affect the electronic structures of the overall systems. We show that unlike, for example, in the case of halobenzenes, the ionization potential does not show a linear dependence on the electronegativity of the functional group. Instead, a linear correlation exists between the HOMO-1 ionization potential and the functional group electronegativity. This is due to localization of the HOMO on the functional group and the HOMO-1 on the diamondoid cage. Density functional theory supports our interpretations.

  14. Changes of structure and electrical conductivity of multi-walled carbon nanotubes film caused by 3 MeV proton irradiation

    NASA Astrophysics Data System (ADS)

    Yang, Jianqun; Li, Xingji; Liu, Chaoming; Ma, Guoliang

    2015-01-01

    The effects of 3 MeV proton irradiation for fluences of 3.5 × 1010 cm-2 to 3.1 × 1012 cm-2 on structure and electrical conductivity of multi-walled carbon nanotubes (MWCNTs) film were investigated. The pristine and the irradiated MWCNTs films were characterized using scanning electron microscopy (SEM), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), Fourier transform infrared spectroscopy (FTIR), elemental analysis (EA) and electron paramagnetic resonance (EPR) spectroscopy in order to investigate the effects of irradiation on their structure. Electrical conductivity of the MWCNTs films was characterized before and after irradiation. SEM analysis reveals that the proton irradiation for the high fluence (more than 3.6 × 1011 cm-2) leads to evident changes in morphology of the MWCNTs film, such as forming uneven film surface, curve, shrinkage and fragmentation of nanotubes. Based on Raman, XPS, FTIR and EA analyses, it is confirmed that the 3 MeV protons with high fluence (more than 3.6 × 1011 cm-2) can damage the structure of the MWCNTs, including increase of the disorder and the formation of functional groups. EPR spectroscopy shows that the electrons delocalized over carbon nanotubes increase with increasing irradiation fluence, implying that the MWCNTs film might be sensitive to ionizing radiation to some extent. With increasing the irradiation fluence, the electrical conductivity of the MWCNTs film decreases due to the structural and morphological damage.

  15. Low energy proton bidirectional anisotropies and their relation to transient interplanetary magnetic structures: ISEE-3 observations

    NASA Technical Reports Server (NTRS)

    Marsden, R. G.; Sanderson, T. R.; Wenzel, K. P.; Smith, E. J.

    1985-01-01

    It is known that the interplanetary medium in the period approaching solar maximum is characterized by an enhancement in the occurrence of transient solar wind streams and shocks and that such systems are often associated with looplike magnetic structures or clouds. There is observational evidence that bidirectional, field aligned flows of low energy particles could be a signature of such looplike structures, although detailed models for the magnetic field configuration and injection mechanisms do not exist at the current time. Preliminary results of a survey of low energy proton bidirectional anisotropies measured on ISEE-3 in the interplanetary medium between August 1978 and May 1982, together with magnetic field data from the same spacecraft are presented.

  16. Confirmation of quark-hadron duality in the neutron F_2 structure function

    SciTech Connect

    Simona Malace, Yonatan Kahn, Wolodymyr Melnitchouk, Cynthia Keppel

    2010-03-01

    Using a recently developed technique we extract the neutron F_2^n structure function from new inclusive proton and deuteron data in the large-x region, and test the validity of quark-hadron duality in the neutron. We establish for the first time the accuracy of duality in the low-lying neutron resonance regions over a range of Q^2, and compare with the corresponding results on the proton. Our findings open the possibility of using averaged resonance region data to constrain parton distributions at large x.

  17. Four RNA families with functional transient structures.

    PubMed

    Zhu, Jing Yun A; Meyer, Irmtraud M

    2015-01-01

    Protein-coding and non-coding RNA transcripts perform a wide variety of cellular functions in diverse organisms. Several of their functional roles are expressed and modulated via RNA structure. A given transcript, however, can have more than a single functional RNA structure throughout its life, a fact which has been previously overlooked. Transient RNA structures, for example, are only present during specific time intervals and cellular conditions. We here introduce four RNA families with transient RNA structures that play distinct and diverse functional roles. Moreover, we show that these transient RNA structures are structurally well-defined and evolutionarily conserved. Since Rfam annotates one structure for each family, there is either no annotation for these transient structures or no such family. Thus, our alignments either significantly update and extend the existing Rfam families or introduce a new RNA family to Rfam. For each of the four RNA families, we compile a multiple-sequence alignment based on experimentally verified transient and dominant (dominant in terms of either the thermodynamic stability and/or attention received so far) RNA secondary structures using a combination of automated search via covariance model and manual curation. The first alignment is the Trp operon leader which regulates the operon transcription in response to tryptophan abundance through alternative structures. The second alignment is the HDV ribozyme which we extend to the 5' flanking sequence. This flanking sequence is involved in the regulation of the transcript's self-cleavage activity. The third alignment is the 5' UTR of the maturation protein from Levivirus which contains a transient structure that temporarily postpones the formation of the final inhibitory structure to allow translation of maturation protein. The fourth and last alignment is the SAM riboswitch which regulates the downstream gene expression by assuming alternative structures upon binding of SAM. All

  18. Four RNA families with functional transient structures

    PubMed Central

    Zhu, Jing Yun A; Meyer, Irmtraud M

    2015-01-01

    Protein-coding and non-coding RNA transcripts perform a wide variety of cellular functions in diverse organisms. Several of their functional roles are expressed and modulated via RNA structure. A given transcript, however, can have more than a single functional RNA structure throughout its life, a fact which has been previously overlooked. Transient RNA structures, for example, are only present during specific time intervals and cellular conditions. We here introduce four RNA families with transient RNA structures that play distinct and diverse functional roles. Moreover, we show that these transient RNA structures are structurally well-defined and evolutionarily conserved. Since Rfam annotates one structure for each family, there is either no annotation for these transient structures or no such family. Thus, our alignments either significantly update and extend the existing Rfam families or introduce a new RNA family to Rfam. For each of the four RNA families, we compile a multiple-sequence alignment based on experimentally verified transient and dominant (dominant in terms of either the thermodynamic stability and/or attention received so far) RNA secondary structures using a combination of automated search via covariance model and manual curation. The first alignment is the Trp operon leader which regulates the operon transcription in response to tryptophan abundance through alternative structures. The second alignment is the HDV ribozyme which we extend to the 5′ flanking sequence. This flanking sequence is involved in the regulation of the transcript's self-cleavage activity. The third alignment is the 5′ UTR of the maturation protein from Levivirus which contains a transient structure that temporarily postpones the formation of the final inhibitory structure to allow translation of maturation protein. The fourth and last alignment is the SAM riboswitch which regulates the downstream gene expression by assuming alternative structures upon binding of SAM

  19. RANGELAND COMMUNITIES: STRUCTURE, FUNCTION, AND CLASSIFICATION

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Determining the vegetational attributes of rangelands is critical to their management. Yet incorporating vegetation structure, function, and classification into a single chapter is an ambitious goal and an attempt to blur the boundaries between classical community ecology that characterize patterns...

  20. Differential Velocity between Solar Wind Protons and Alpha Particles in Pressure Balance Structures

    NASA Technical Reports Server (NTRS)

    Yamauchi, Yohei; Suess, Steven T.; Steinberg, John T.; Sakurai, Takashi

    2004-01-01

    Pressure balance structures (PBSs) are a common high-plasma beta feature in high-latitude, high-speed solar wind. They have been proposed as remnants of coronal plumes. If true, they should reflect the observation that plumes are rooted in unipolar magnetic flux concentrations in the photosphere and are heated as oppositely directed flux is advected into and reconnects with the flux concentration. A minimum variance analysis (MVA) of magnetic discontinuities in PBSs showed there is a larger proportion of tangential discontinuities than in the surrounding high-speed wind, supporting the hypothesis that plasmoids or extended current sheets are formed during reconnection at the base of plumes. To further evaluate the character of magnetic field discontinuities in PBSs, differential streaming between alpha particles and protons is analyzed here for the same sample of PBSs used in the MVA. Alpha particles in high-speed wind generally have a higher radial flow speed than protons. However, if the magnetic field is folded back on itself, as in a large-amplitude Alfven wave, alpha particles will locally have a radial flow speed less than protons. This characteristic is used here to distinguish between folded back magnetic fields (which would contain rotational discontinuities) and tangential discontinuities using Ulysses high-latitude, high-speed solar wind data. The analysis indicates that almost all reversals in the radial magnetic field in PBSs are folded back field lines. This is found to also be true outside PBSs, supporting existing results for typical high-speed, high-latitude wind. There remains a small number of cases that appear not to be folds in the magnetic field and which may be flux tubes with both ends rooted in the Sun. The distinct difference in MVA results inside and outside PBSs remains unexplained.

  1. MEASUREMENT OF THE STRANGE QUARK CONTRIBUTION TO THE VECTOR STRUCTURE OF THE PROTON

    SciTech Connect

    Sarah Phillips

    2007-11-30

    The goal of the G0 experiment is to determine the contribution of the strange quarks in the quark-antiquark sea to the structure of the nucleon. To this end, the experiment measured parityviolating asymmetries from elastic electron-proton scattering from 0.12 ≤ Q2 ≤ 1.0 (GeV/c)2 at Thomas Jefferson National Accelerator Facility. These asymmetries come from the interference of the electromagnetic and neutral weak interactions, and are sensitive to the strange quark contributions in the proton. The results from the forward-angle measurement, the linear combination of the strange electric and magnetic form factors GsE +ηGsM, suggest possible non-zero, Q2 dependent, strange quark contributions and provide new information to understand the magnitude of the contributions. This dissertation presents the analysis and results of the forward-angle measurement. In addition, the G0 experiment measured the beam-normal single-spin asymmetry in the elastic scattering of transversely polarized 3 GeV electrons from unpolarized protons at Q2 = 0.15, 0.25 (GeV/c)2 as part of the forward-angle measurement. The transverse asymmetry provides a direct probe of the imaginary component of the two-photon exchange amplitude, the complete description of which is important in the interpretation of data from precision electron-scattering experiments. The results of the measurement indicate that calculations using solely the elastic nucleon intermediate state are insufficient and generally agree with calculations that include significant inelastic hadronic intermediate state contributions. This dissertation presents the analysis and results of this measurement.

  2. Differential Velocity Between Solar Wind Protons and Alpha Particles in Pressure Balance Structures

    NASA Technical Reports Server (NTRS)

    Yamauchi, Y.; Suess, S. T.; Steinberg, J. T.; Sakurai, T.

    2003-01-01

    Pressure balance structures (PBSs) are a common high plasma beta feature in high latitude, high speed solar wind. They have been proposed as remnants of coronal plumes. If true, they should reflect the observation that plumes are rooted in unipolar magnetic flux concentrations in the photosphere and are heated as oppositely directed flux is advected into and reconnects with the flux concentration. A minimum variance analysis (MVA) of magnetic discontinuities in PBSs showed there is a larger proportion of tangential discontinuities than in the surrounding high speed wind, supporting the hypothesis that plasmoids or extended current sheets are formed during reconnection at the base of plumes. To further evaluate the character of magnetic field discontinuities in PBSs, differential streaming between alpha particles and protons is analyzed here for the same sample of PBSs used in the MVA. Alpha particles in high speed wind generally have a higher radial flow speed than protons. However, if the magnetic field is folded back on itself, as in a large amplitude Alfven wave, alpha particles will locally have a radial flow speed less than protons. This characteristic is used here to distinguish between folded back magnetic fields (which would contain rotational discontinuities) and tangential discontinuities using Ulysses high latitude, high speed solar wind data. The analysis indicates that almost all reversals in the radial magnetic field in PBSs are folded back field lines. This is found to also be true outside PBSs, supporting existing results for typical high speed, high latitude wind. There remains a small number of cases that appear not to be folds in the magnetic field and which may be flux tubes with both ends rooted in the Sun. The distinct difference in MVA results inside and outside PBSs remains unexplained.

  3. Heliolatitude structure of the solar wind proton speed and density at 1 AU for heliospheric modeling

    NASA Astrophysics Data System (ADS)

    Sokol, Justyna Maria; Swaczyna, Pawel; Bzowski, Maciej; Tokumaru, Munetoshi

    2014-05-01

    The heliolatitudinal structure of solar wind proton speed and density varies with solar activity. A model of its variation with time is needed for heliospheric studies and modeling. It is important for the global heliospheric structure, allows for an assessment of ionization rates of neutral species in the heliosphere and interpretation of observations of the energetic neutral atoms and neutral interstellar atoms. Sokół et al. 2013 presented a model of the heliolatitudinal and time variations of solar wind structure based on results of the computer assisted tomography analysis of the solar wind speed enabled by remote-sensing observations of interplanetary scintillations, in-situ measurements from Ulysses, and in-ecliptic measurements from various missions gathered in the OMNI2 database. They determined the 3D structure of solar wind on a yearly time grid from 1990 to 2011. Now we increase the time resolution of the grid used in the model. Because of the weather conditions in Japan, where the interplanetary scintillation observations are carried out, the solar wind data sets contain systematic gaps. For the purposes of the increase of the time resolution of the model for heliospheric studies the method of filling of these gap is needed. We present a comparison of various methods of gap filling. We present results of the investigation of the procedures of reconstruction of the solar wind density with the use of the solar wind invariants published in the literature. Additionally we study various algorithms of extrapolation of the heliolatitudinal time series of the solar wind proton speed and number density in time.

  4. Evaluation of Liver Function After Proton Beam Therapy for Hepatocellular Carcinoma

    SciTech Connect

    Mizumoto, Masashi; Okumura, Toshiyuki; Hashimoto, Takayuki; Fukuda, Kuniaki; Oshiro, Yoshiko; Fukumitsu, Nobuyoshi; Abei, Masato; Kawaguchi, Atsushi; Hayashi, Yasutaka; Ohkawa, Ayako; Hashii, Haruko; Kanemoto, Ayae; Moritake, Takashi; Tohno, Eriko; Tsuboi, Koji; Sakae, Takeji; Sakurai, Hideyuki

    2012-03-01

    Purpose: Our previous results for treatment of hepatocellular carcinoma with proton beam therapy (PBT) revealed excellent local control. In this study, we focused on the impact of PBT on normal liver function. Methods and Materials: The subjects were 259 patients treated with PBT at University of Tsukuba between January 2001 and December 2007. We evaluated the Child-Pugh score pretreatment, on the final day of PBT, and 6, 12, and 24 months after treatment with PBT. Patients who had disease progression or who died with tumor progression at each evaluation point were excluded from the analysis to rule out an effect of tumor progression. An increase in the Child-Pugh score of 1 or more was defined as an adverse event. Results: Of the 259 patients, 241 had no disease progression on the final day of PBT, and 91 had no progression within 12 months after PBT. In univariate analysis, the percentage volumes of normal liver receiving at least 0, 10, 20, and 30 GyE in PBT (V0, 10, 20, and 30) were significantly associated with an increase of Child-Pugh score at 12 months after PBT. Of the 91 patients evaluated at 12 months, 66 had no increase of Child-Pugh score, 15 had a 1-point increase, and 10 had an increase of {>=}2 points. For the Youden index, the optimal cut-offs for V0, V10, V20, and V30 were 30%, 20%, 26%, and 18%, respectively. Conclusion: Our findings indicate that liver function after PBT is significantly related to the percentage volume of normal liver that is not irradiated. This suggests that further study of the relationship between liver function and PBT is required.

  5. Proton pump inhibitors and vascular function: A prospective cross-over pilot study

    PubMed Central

    Ghebremariam, Yohannes T.; Cooke, John P.; Khan, Fouzia; Thakker, Rahul N.; Chang, Peter; Shah, Nigam H.; Nead, Kevin T.; Leeper, Nicholas J.

    2015-01-01

    Background Proton pump inhibitors (PPIs) are commonly used drugs for the treatment of gastric reflux. Recent retrospective cohorts and large database studies have raised concern that the use of PPIs is associated with increased cardiovascular (CV) risk. However, there is no prospective clinical study evaluating whether the use of PPIs directly causes CV harm. Methods We conducted a controlled open-label cross-over pilot study among 21 adults aged 18 and older who are healthy (n = 11) or have established clinical cardiovascular disease (n = 10). Study subjects were assigned to receive a PPI (Prevacid; 30 mg) or a placebo pill once daily for 4 weeks. After a 2 week washout period, participants were crossed-over to receive the alternate treatment for the ensuing 4 weeks. Subjects underwent evaluation of vascular function (by the EndoPAT technique) and had plasma levels of asymmetric dimethylarginine (ADMA, an endogenous inhibitor of endothelial function previously implicated in PPI-mediated risk) measured prior to and after each treatment interval. Results We observed a marginal inverse correlation between the EndoPAT score and plasma levels of ADMA (r = −0.364). Subjects experienced a greater worsening in plasma ADMA levels while on PPI than on placebo, and this trend was more pronounced amongst those subjects with a history of vascular disease. However, these trends did not reach statistical significance, and PPI use was also not associated with an impairment in flow mediated vasodilation during the course of this study. Conclusions In this open-label, cross-over pilot study conducted among healthy subjects and coronary disease patients, PPI use did not significantly influence vascular endothelial function. Larger, long-term and blinded trials are needed to mechanistically explain the correlation between PPI use and adverse clinical outcomes, which has recently been reported in retrospective cohort studies. PMID:25835348

  6. A long road towards the structure of respiratory complex I, a giant molecular proton pump.

    PubMed

    Sazanov, Leonid A; Baradaran, Rozbeh; Efremov, Rouslan G; Berrisford, John M; Minhas, Gurdeep

    2013-10-01

    Complex I (NADH:ubiquinone oxidoreductase) is central to cellular energy production, being the first and largest enzyme of the respiratory chain in mitochondria. It couples electron transfer from NADH to ubiquinone with proton translocation across the inner mitochondrial membrane and is involved in a wide range of human neurodegenerative disorders. Mammalian complex I is composed of 44 different subunits, whereas the 'minimal' bacterial version contains 14 highly conserved 'core' subunits. The L-shaped assembly consists of hydrophilic and membrane domains. We have determined all known atomic structures of complex I, starting from the hydrophilic domain of Thermus thermophilus enzyme (eight subunits, nine Fe-S clusters), followed by the membrane domains of the Escherichia coli (six subunits, 55 transmembrane helices) and T. thermophilus (seven subunits, 64 transmembrane helices) enzymes, and finally culminating in a recent crystal structure of the entire intact complex I from T. thermophilus (536 kDa, 16 subunits, nine Fe-S clusters, 64 transmembrane helices). The structure suggests an unusual and unique coupling mechanism via long-range conformational changes. Determination of the structure of the entire complex was possible only through this step-by-step approach, building on from smaller subcomplexes towards the entire assembly. Large membrane proteins are notoriously difficult to crystallize, and so various non-standard and sometimes counterintuitive approaches were employed in order to achieve crystal diffraction to high resolution and solve the structures. These steps, as well as the implications from the final structure, are discussed in the present review. PMID:24059518

  7. Energy dependent track structure parametrisations for protons and carbon ions based on nanometric simulations

    NASA Astrophysics Data System (ADS)

    Alexander, Frauke; Villagrasa, Carmen; Rabus, Hans; Wilkens, Jan J.

    2015-09-01

    The BioQuaRT project within the European Metrology Research Programme aims at correlating ion track structure characteristics with the biological effects of radiation and develops measurement and simulation techniques for determining ion track structure on different length scales from about 2 nm to about 10 μm. Within this framework, we investigate methods to translate track-structure quantities derived on a nanometre scale to macroscopic dimensions. Input data sets were generated by simulations of ion tracks of protons and carbon ions in liquid water using the Geant 4 Monte Carlo toolkit with the Geant4-DNA processes. Based on the energy transfer points - recorded with nanometre resolution - we investigated parametrisations of overall properties of ion track structure. Three different track structure parametrisations have been developed using the distances to the 10 next neighbouring ionisations, the radial energy distribution and ionisation cluster size distributions. These parametrisations of nanometric track structure build a basis for deriving biologically relevant mean values which are essential in the clinical situation where each voxel is exposed to a mixed radiation field. Contribution to the Topical Issue "COST Action Nano-IBCT: Nano-scale Processes Behind Ion-Beam Cancer Therapy", edited by Andrey Solov'yov, Nigel Mason, Gustavo García, Eugene Surdutovich.

  8. Test of structure functions using leptons with CDF

    SciTech Connect

    Dickson, M.; CDF Collaboration

    1993-11-01

    The charge asymmetry as a function of lepton rapidity, A(yl), has been measured at {radical}s = 1.8 TeV for {vert_bar}yl{vert_bar} < 1.8, using the W decays to electrons and muons recorded by CDF during the 1992--1993 run of the Tevatron Collider. The luminosity used, approximately 20 pb{sup {minus}1}, and detector improvements have lead to a six fold increase in statistics making discrimination between sets of parton distributions possible. Our data favors the most recent parton distributions and demonstrates the value of collider data in the measurement of the proton`s structure. In addition, the Drell-Yan cross section has been measured using 4.13 pb{sup {minus}1} of dielectron and 2.77 pb{sup {minus}1} of dimuon data taken during the 1988--1989 run. These measurements probe the quark distributions to x < 0.01 at high Q{sup 2} where nonperturbative effects are minimal.

  9. Enhanced Proton Beam Focusing due to Proximal Target Structures on the 1.25 kJ OMEGA EP Laser

    NASA Astrophysics Data System (ADS)

    McGuffey, Chris; Kim, J.; Qiao, B.; Beg, F. N.; Wei, M. S.; Fitzsimmons, P.; Evans, M.; Stephens, R. B.; Fuchs, J.; Chen, S. N.; Nilson, P. M.; Canning, D.; Mastrosimone, D.; Foord, M. E.; McLean, H. S.

    2013-10-01

    Understanding how to generate and control laser-driven proton beams has shown significant progress in the last 15 years. However, to exploit promising applications, practical aspects must be addressed, such as the effect of structures holding the target and dynamics when the beam enters any sample. Using the 1.25 kJ, 10 ps OMEGA EP BL laser and spherically curved C targets we studied the spot size of a high-density proton beam directed at a Cu foil using three target mounting configurations: 1 on a stalk, 2 with an open-sided wedge structure on the back, and 3 with a conical structure. The brightness of Cu Kα fluorescence from the center of the foil was weakest from the stalk-mounted target, 5x brighter with the wedge, and 8x brighter with the cone, indicating enhanced focusing due to the structures. Plasma features and fields from the interaction were temporally and spatially resolved using proton radiography from a separate broad-spectrum proton beam (0-40 MeV) driven by OMEGA EP SL. We also discuss a follow-on experiment that will study transport of the proton beam through various materials. This work was supported by the DOE/NNSA NLUF program, Grant DE-NA0002034.

  10. Structure and Mechanism of Proton Transport Through the Transmembrane Tetrameric M2 Protein Bundle of the Influenza A Virus

    SciTech Connect

    R Acharya; V Carnevale; G Fiorin; B Levine; A Polishchuk; V Balannick; I Samish; R Lamb; L Pinto; et al.

    2011-12-31

    The M2 proton channel from influenza A virus is an essential protein that mediates transport of protons across the viral envelope. This protein has a single transmembrane helix, which tetramerizes into the active channel. At the heart of the conduction mechanism is the exchange of protons between the His37 imidazole moieties of M2 and waters confined to the M2 bundle interior. Protons are conducted as the total charge of the four His37 side chains passes through 2{sup +} and 3{sup +} with a pK{sub a} near 6. A 1.65 {angstrom} resolution X-ray structure of the transmembrane protein (residues 25-46), crystallized at pH 6.5, reveals a pore that is lined by alternating layers of sidechains and well-ordered water clusters, which offer a pathway for proton conduction. The His37 residues form a box-like structure, bounded on either side by water clusters with well-ordered oxygen atoms at close distance. The conformation of the protein, which is intermediate between structures previously solved at higher and lower pH, suggests a mechanism by which conformational changes might facilitate asymmetric diffusion through the channel in the presence of a proton gradient. Moreover, protons diffusing through the channel need not be localized to a single His37 imidazole, but instead may be delocalized over the entire His-box and associated water clusters. Thus, the new crystal structure provides a possible unification of the discrete site versus continuum conduction models.

  11. Electromagnetic structure of the proton within the CP-violation hypothesis

    SciTech Connect

    Krutov, A. F. Kudinov, M. Yu.

    2013-11-15

    The so-called non-Rosenbluth behavior of the proton electromagnetic form factors can be explained within the hypothesis of CP violation in electromagnetic processes involving composite systems of strongly interacting particles. It is shown that this hypothesis leads to the appearance of an additional, anapole, form factor of the proton. The proton electromagnetic form factors, including the anapole form factor, are estimated on the basis of experimental data on elastic electron-proton scattering.

  12. Functional structure of the human X chromosome

    SciTech Connect

    1993-12-31

    Chapter 23, describes the functional structure of the human X chromosome. It provides a functional map of the human X chromosome, discussing in depth the inactivation center, always-active regions, and critical region. Finally, it provides a summary of X inactivation. 34 refs., 4 figs.

  13. 2004 Structural, Function and Evolutionary Genomics

    SciTech Connect

    Douglas L. Brutlag Nancy Ryan Gray

    2005-03-23

    This Gordon conference will cover the areas of structural, functional and evolutionary genomics. It will take a systematic approach to genomics, examining the evolution of proteins, protein functional sites, protein-protein interactions, regulatory networks, and metabolic networks. Emphasis will be placed on what we can learn from comparative genomics and entire genomes and proteomes.

  14. Molecular structure, tautomeric stability, protonation and deprotonation effects, vibrational, NMR and NBO analyses of 2,4-Dioxoimidazolidine-5-acetic acid (DOIAA) by quantum chemical calculations.

    PubMed

    Sridevi, C; Velraj, G

    2014-01-01

    This study represents the conformation, tautomeric stability, protonation and deprotonation effects, vibrational, electronic, NBO and NMR aspects of 2,4-Dioxoimidazolidine-5-acetic acid (DOIAA). Theoretical calculations were performed by ab initio HF and density functional theory (DFT)/B3LYP method using 6-311++G(d,p) basis sets. Tautomerism and the effect of solvent on the tautomeric equilibria in the gas phase and in different solvents were studied. The protonation and deprotonation effects on the reactivity and conformations of DOIAA were investigated. Electronic transitions were also studied and the most prominent transition corresponds to π→π*. Natural bond orbital (NBO) analysis was also carried out to find the intramolecular interactions and their stabilization energy. In DOIAA, the interaction between the lone pair donor orbital (n(LP1N5)) and the acceptor antibonding orbital π*(C6O7) reveals the strong stabilization energy of 224.9 kJ mol(-1). Molecular electrostatic potential (MEP) was calculated to predict the reactive sites of the title compound. The NMR results indicated that the observed chemical shifts for NH, COOH protons of DOIAA not only depend on the structure of the molecule being studied but also on the nature of the solvent, concentration of the sample and the presence of the other exchangeable protons. PMID:24291430

  15. Functional elements in the minimal promoter of the human proton-coupled folate transporter

    SciTech Connect

    Stark, Michal; Gonen, Nitzan; Assaraf, Yehuda G.

    2009-10-09

    The proton-coupled folate transporter (PCFT) is the dominant intestinal folate transporter, however, its promoter has yet to be revealed. Hence, we here cloned a 3.1 kb fragment upstream to the first ATG of the human PCFT gene and generated sequential deletion constructs evaluated in luciferase reporter assay. This analysis mapped the minimal promoter to 157 bp upstream to the first ATG. Crucial GC-box sites were identified within the minimal promoter and in its close vicinity which substantially contribute to promoter activity, as their disruption resulted in 94% loss of luciferase activity. We also identified upstream enhancer elements including YY1 and AP1 which, although distantly located, prominently transactivated the minimal promoter, as their inactivation resulted in 50% decrease in reporter activity. This is the first functional identification of the minimal PCFT promoter harboring crucial GC-box elements that markedly contribute to its transcriptional activation via putative interaction with distal YY1 and AP1 enhancer elements.

  16. Proton transfer along water bridges in biological systems with density-functional tight-binding

    NASA Astrophysics Data System (ADS)

    Reiss, Krystle; Wise, Abigail; Mazzuca, James

    2015-03-01

    When examining the dynamics of charge transfer in high dimensional enzymatic systems, the cost of quantum mechanical treatment of electrons increases exponentially with the size of the system. As a semi-empirical method, density-functional tight-binding aids in shortening these calculation times, but can be inaccurate in the regime where bonds are being formed and broken. To address these inaccuracies with respect to proton transfer in an enzymatic system, DFTB is being used to calculate small model systems containing only a single amino acid residue donor, represented by an imidazole molecule, and a water acceptor. When DFTB calculations are compared to B3LYP geometry calculations of the donor molecule, we observe a bond angle error on the order of 1.2 degrees and a bond length error on the order of 0.011 Å. As we move forward with small donor-acceptor systems, comparisons between DFTB and B3LYP energy profiles will provide a better clue as to what extent improvements need to be made. To improve the accuracy of the DFTB calculations, the internuclear repulsion term may be altered. This would result in energy profiles that closely resemble those produced by higher-level theory. Alma College Provost's Office.

  17. Feminine Faces of Leadership: Beyond Structural- Functionalism?

    ERIC Educational Resources Information Center

    Fennell, Hope-Arlene

    1999-01-01

    Reviews four philosophical leadership perspectives: structural-functionalism, constructivism, critical theory, and feminism. Explores the leadership phenomenon through the eyes of six women principals. Although the behaviors of all six fall within a structural-functionalist perspective, each is attempting to construct inclusive, positive, and…

  18. Structure of olefin-imidacloprid and gas-phase fragmentation chemistry of its protonated form.

    PubMed

    Fusetto, Roberto; White, Jonathan M; Hutton, Craig A; O'Hair, Richard A J

    2016-02-01

    One of the major insect metabolites of the widely used neonicotinoid insecticide imidacloprid, 1 (1-[(6-chloro-3-pyridinyl)methyl]-N-nitro-1H-imidazol-2-amine), is the olefin 2. To better understand how the structure of olefin 2 relates to the gas-phase fragmentation of its protonated form, 2H(+), X-ray crystallography, tandem mass spectrometry experiments and DFT calculations were carried out. Olefin 2 was found to be in a tautomeric form where the proton is on the N(1) position of the imidazole ring and forms a hydrogen bond to one of the oxygen atoms of the coplanar nitroamine group. Under conditions of low-energy collision-induced dissociation (CID) in a linear ion trap, 2H(+), formed via electrospray ionization (ESI), fragments via a major loss of water, together with minor competing losses of HNO2 and NO2•.This contrasts with 1H+, which mainly undergoes bond homolysis via NO2• loss. Thus, installation of the double bond in 2 plays a key role in facilitating the loss of water. DFT calculations, carried out using the B3LYP/6-311G++(d,p) level of theory, revealed that loss of water was energetically more favourable compared to HNO2 and NO2• loss. Three multistep, energetically accessible mechanisms were identified for loss of water from 2H(+), and these have the following barriers: (I) direct proton transfer from N(5) of the pyridine to O(1) on the NO2 group (119 kJ mol(-1)); (II) rotation of the N(2)-N(4) bond (117 kJ mol(-1)); (III) 1,3-intramolecular proton transfer between the two oxygen atoms of the NO2 group (145 kJ mol(-1)). Given that the lowest barrier for the losses of HNO2 and NO2• is 156 kJ mol(-1), it is likely that all three water loss mechanisms occur concurrently. PMID:26726997

  19. Recent results on nuclear structure functions for light nuclei

    SciTech Connect

    Kulagin, S. A.; Petti, R.

    2011-09-21

    We discuss the nuclear EMC effect with particular emphasis on recent data for light nuclei including {sup 2}H, {sup 3}He, {sup 4}He, {sup 9}Be, {sup 12}C and {sup 14}N. In order to verify the consistency of available data, we calculate the {chi}{sup 2} deviation between different data sets. We find a good agreement between the results from the NMC, SLAC E139, and HERMES experiments. However, our analysis indicates an overall normalization offset of about 2% in the data from the recent JLab E03-103 experiment with respect to previous data for nuclei heavier than {sup 3}He. We also discuss the extraction of the neutron/proton structure function ratio F{sub 2}{sup n}/F{sub 2}{sup p} from the nuclear ratios {sup 3}He/{sup 2}H and {sup 2}H/{sup 1}H. Our analysis shows that the E03-103 data on {sup 3}He/{sup 2}H require a renormalization of about 3% in order to be consistent with the F{sub 2}{sup n}/F{sub 2}{sup p} ratio obtained from the NMC experiment. After such a renormalization, the {sup 3}He data from the E03-103 data and HERMES experiments are in a good agreement. We also present a detailed comparison between data and model calculations, which include a description of the nuclear binding, Fermi motion and off-shell corrections to the structure functions of bound proton and neutron, as well as the nuclear pion and shadowing corrections.

  20. Proton beam writing of long, arbitrary structures for micro/nano photonics and fluidics applications

    NASA Astrophysics Data System (ADS)

    Udalagama, Chammika; Teo, E. J.; Chan, S. F.; Kumar, V. S.; Bettiol, A. A.; Watt, F.

    2011-10-01

    The last decade has seen proton beam writing maturing into a versatile lithographic technique able to produce sub-100 nm, high aspect ratio structures with smooth side walls. However, many applications in the fields of photonics and fluidics require the fabrication of structures with high spatial resolution that extends over several centimetres. This cannot be achieved by purely magnetic or electrostatic beam scanning due to the large off-axis beam aberrations in high demagnification systems. As a result, this has limited us to producing long straight structures using a combination of beam and stage scanning. In this work we have: (1) developed an algorithm to include any arbitrary pattern into the writing process by using a more versatile combination of beam and stage scanning while (2) incorporating the use of the ubiquitous AutoCAD DXF (drawing exchange format) into the design process. We demonstrate the capability of this approach in fabricating structures such as Y-splitters, Mach-Zehnder modulators and microfluidic channels that are over several centimetres in length, in polymer. We also present optimisation of such parameters as scanning speed and scanning loops to improve on the surface roughness of the structures. This work opens up new possibilities of using CAD software in PBW for microphotonics and fluidics device fabrication.

  1. Proton Transport

    NASA Technical Reports Server (NTRS)

    Pohorille, Andrew; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    channel is large enough to contain water molecules. and is normally filled with water. In analogy to the mechanism of proton transfer in some other channels, it has been postulated that protons are translocated along the network of water molecules filling the pore of the channel. This mechanism, however, must involve an additional important step because the channel contains four histidine amino acid residues, one from each of the helices, which are sufficiently large to occlude the pore and interrupt the water network. The histidine residues ensure channel selectivity by blocking transport of small ions, such as sodium or potassium. They have been also implicated in gating protons due to the ability of each histidine to become positively charged by accepting an additional proton. Two mechanisms of gating have been proposed. In one mechanism, all four histidines acquire an additional proton and, due to repulsion between their positive charges, move away from one another, thus opening the channel. The alternative mechanism relies of the ability of protons to move between different atoms in a molecule (tautomerization). Thus, a proton is captured on one side of the gate while another proton is released from the opposite side, and the molecule returns to the initial state through tautomerization. The simulations were designed to test these two mechanisms. Large-scale, atomic-level molecular dynamics simulations of the channel with the histidine residues in different protonation states revealed that all intermediate states of the system involved in the tautomerization mechanism are structurally stable and the arrangement of water molecules in the channel is conducive to the proton transport. In contrast, in the four-protonated state, postulated to exist in the gate-opening mechanism, the electrostatic repulsion between the histidine residues appears to be so large that the channel loses its structural integrity and one helix moves away from the remaining three. Additional

  2. Tensor-polarized structure functions: Tensor structure of deuteron in 2020's

    NASA Astrophysics Data System (ADS)

    Kumano, S.

    2014-10-01

    We explain spin structure for a spin-one hadron, in which there are new structure functions, in addition to the ones (F1, F2, g1, g2) which exist for the spin-1/2 nucleon, associated with its tensor structure. The new structure functions are b1, b2, b3, and b4 in deep inelastic scattering of a charged-lepton from a spin-one hadron such as the deuteron. Among them, twist- two functions are related by the Callan-Gross type relation b2 = 2xb1 in the Bjorken scaling limit. First, these new structure functions are introduced, and useful formulae are derived for projection operators of b1-4 from a hadron tensor Wμν. Second, a sum rule is explained for b1, and possible tensor-polarized distributions are discussed by using HERMES data in order to propose future experimental measurements and to compare them with theoretical models. A proposal was approved to measure b1 at the Thomas Jefferson National Accelerator Facility (JLab), so that much progress is expected for b1 in the near future. Third, formalisms of polarized proton-deuteron Drell-Yan processes are explained for probing especially tensor- polarized antiquark distributions, which were suggested by the HERMES data. The studies of the tensor-polarized structure functions will open a new era in 2020's for tensor-structure studies in terms of quark and gluon degrees of freedom, which are very different from ordinary descriptions in terms of nucleons and mesons.

  3. Maintenance of Functionality during Earthquakes: Structural and Non Structural Aspects

    SciTech Connect

    Di Donato, Enrico

    2008-07-08

    The necessity to maintain functionality during and after an earthquake, means that we have to protect not only structures but also functional elements that are inside each building, in particular for strategic constructions, like hospitals, schools. Fortunately, modern solutions to prevent the possibility of failure exist and, very important, are available.

  4. Precision measurement of the neutron spin dependent structure functions

    SciTech Connect

    Kolomensky, Y.G.

    1997-02-01

    In experiment E154 at the Stanford Linear Accelerator Center the spin dependent structure function g{sub 1}{sup n} (x, Q{sup 2}) of the neutron was measured by scattering longitudinally polarized 48.3 GeV electrons off a longitudinally polarized {sup 3}He target. The high beam energy allowed the author to extend the kinematic coverage compared to the previous SLAC experiments to 0.014 {le} x {le} 0.7 with an average Q{sup 2} of 5 GeV{sup 2}. The author reports the integral of the spin dependent structure function in the measured range to be {integral}{sub 0.014}{sup 0.7} dx g{sub 1}{sup n}(x, 5 GeV{sup 2}) = {minus}0.036 {+-} 0.004(stat.) {+-} 0.005(syst.). The author observes relatively large values of g{sub 1}{sup n} at low x that call into question the reliability of data extrapolation to x {r_arrow} 0. Such divergent behavior disagrees with predictions of the conventional Regge theory, but is qualitatively explained by perturbative QCD. The author performs a Next-to-Leading Order perturbative QCD analysis of the world data on the nucleon spin dependent structure functions g{sub 1}{sup p} and g{sub 1}{sup n} paying careful attention to the experimental and theoretical uncertainties. Using the parameterizations of the helicity-dependent parton distributions obtained in the analysis, the author evolves the data to Q{sup 2} = 5 GeV{sup 2}, determines the first moments of the polarized structure functions of the proton and neutron, and finds agreement with the Bjorken sum rule.

  5. Mechanism of electrocatalytic hydrogen production by a di-iron model of iron-iron hydrogenase: a density functional theory study of proton dissociation constants and electrode reduction potentials.

    PubMed

    Surawatanawong, Panida; Tye, Jesse W; Darensbourg, Marcetta Y; Hall, Michael B

    2010-03-28

    Simple dinuclear iron dithiolates such as (mu-SCH2CH2CH2S)[Fe(CO)3]2, (1) and (mu-SCH2CH2S)[Fe(CO)3]2 (2) are functional models for diiron-hydrogenases, [FeFe]-H2ases, that catalyze the reduction of protons to H2. The mechanism of H2 production with 2 as the catalyst and with both toluenesulfonic (HOTs) and acetic (HOAc) acids as the H+ source in CH3CN solvent has been examined by density functional theory (DFT). Proton dissociation constants (pKa) and electrode reduction potentials (E(o)) are directly computed and compared to the measured pKa of HOTs and HOAc acids and the experimental reduction potentials. Computations show that when the strong acid, HOTs, is used as a proton source the one-electron reduced species 2- can be protonated to form a bridging hydride complex as the most stable structure. Then, this species can be reduced and protonated to form dihydrogen and regenerate 2. This cycle produces H2 via an ECEC process at an applied potential of -1.8 V vs. Fc/Fc+. A second faster process opens for this system when the species produced at the ECEC step above is further reduced and H2 release returns the system to 2- rather than 2, an E[CECE] process. On the other hand, when the weak acid, HOAc, is the proton source a more negative applied reduction potential (-2.2 V vs. Fc/Fc+) is necessary. At this potential two one-electron reductions yield the dianion 2(2-) before the first protonation, which in this case occurs on the thiolate. Subsequent reduction and protonation form dihydrogen and regenerate 2- through an E[ECEC] process. PMID:20221544

  6. Nuclear Structure of 8B Studied by Proton Resonance Scatterings on 7Be

    NASA Astrophysics Data System (ADS)

    Yamaguchi, H.; Wakabayashi, Y.; Hayakawa, S.; Amadio, G.; Kubono, S.; Fujikawa, H.; Saito, A.; He, J. J.; Teranishi, T.; Kwon, Y. K.; Nishimura, S.; Togano, Y.; Iwasa, N.; Inafuku, K.; Niikura, M.; Binh, D. N.; Khiem, L. H.

    2008-05-01

    A new measurement of the proton resonance scattering on 7Be was performed up to the excitation energy of 6.8 MeV using the low-energy RI beam facility CRIB (CNS Radioactive Ion Beam separator) at the Center for Nuclear Study (CNS) of the University of Tokyo. The excitation function of 8B above 3.5 MeV was successfully measured for the first time, providing important information about the reaction rate of 7Be(p,γ)8B, which is the key reaction in the solar 8B neutrino production. For more intensive experimental studies with RI beams, the development of a cryogenic gas target system is ongoing at CNS. In this paper a preliminary result of the 7Be experiment and the present status of the development of the target system are presented.

  7. Nuclear Structure of {sup 8}B Studied by Proton Resonance Scatterings on {sup 7}Be

    SciTech Connect

    Yamaguchi, H.; Wakabayashi, Y.; Hayakawa, S.; Amadio, G.; Kubono, S.; Fujikawa, H.; Niikura, M.; Binh, D. N.; Saito, A.; He, J. J.; Teranishi, T.; Kwon, Y. K.; Nishimura, S.; Togano, Y.; Iwasa, N.; Inafuku, K.; Khiem, L. H.

    2008-05-21

    A new measurement of the proton resonance scattering on {sup 7}Be was performed up to the excitation energy of 6.8 MeV using the low-energy RI beam facility CRIB (CNS Radioactive Ion Beam separator) at the Center for Nuclear Study (CNS) of the University of Tokyo. The excitation function of {sup 8}B above 3.5 MeV was successfully measured for the first time, providing important information about the reaction rate of {sup 7}Be(p,{gamma}){sup 8}B, which is the key reaction in the solar {sup 8}B neutrino production. For more intensive experimental studies with RI beams, the development of a cryogenic gas target system is ongoing at CNS. In this paper a preliminary result of the {sup 7}Be experiment and the present status of the development of the target system are presented.

  8. Hadronic Structure Functions from the Universal and the Basic Structures

    NASA Astrophysics Data System (ADS)

    Arash, F.

    2005-04-01

    It is shown that there is a basic structure common to all hadrons, which is generated perturbatively in QCD. Basically, it is a valence quark with its own cloud of quarks and gluons, a quasi-particle that we will call it a valon. In the valon representation, structure functions of nucleon and pion are calculated and is shown that there is an excellent agreement between the data and the model results in a wide range of kinematics. Calculation of the polarized structure functions also shows that there is a sizeable orbital angular momentum contribution to the spin of a valon coming from the partonic cloud.

  9. Proton NMR assignments and regular backbone structure of bovine pancreatic ribonuclease A in aqueous solution

    SciTech Connect

    Robertson, A.D. ); Purisima, E.O. Cornell Univ., Ithaca, NY ); Eastman, M.A.; Scheraga, H.A. )

    1989-07-11

    Proton NMR assignments have been made for 121 of the 124 residues of bovine pancreatic ribonuclease A (RNase A). During the first stage of assignment, COSY and relayed COSY data were used to identify 40 amino acid spin systems belonging to alanine, valine, threonine, isoleucine, and serine residues. Approximately 60 other NH-{alpha}CH-{beta}CH systems were also identified but not assigned to specific amino acid type. NOESY data then were used to connect sequentially neighboring spin systems; approximately 475 of the possible 700 resonances in RNase A were assigned in this way. The authors' assignments agree with those for 20 residues assigned previously. NOESY correlations were used to identify regular backbone structure elements in RNase A, which are very similar to those observed in X-ray crystallographic studies.

  10. Crystal structure of the drug-resistant S31N influenza M2 proton channel.

    PubMed

    Thomaston, Jessica L; DeGrado, William F

    2016-08-01

    The M2 protein is a small proton channel found in the influenza A virus that is necessary for viral replication. The M2 channel is the target of a class of drugs called the adamantanes, which block the channel pore and prevent the virus from replicating. In recent decades mutations have arisen in M2 that prevent the adamantanes from binding to the channel pore, with the most prevalent of these mutations being S31N. Here we report the first crystal structure of the S31N mutant crystallized using lipidic cubic phase crystallization techniques and solved to 1.59 Å resolution. The Asn31 residues point directly into the center of the channel pore and form a hydrogen-bonded network that disrupts the drug-binding site. Ordered waters in the channel pore form a continuous hydrogen bonding network from Gly34 to His37. PMID:27082171

  11. Double Parton Scattering and 3D Proton Structure: A Light-Front Analysis

    NASA Astrophysics Data System (ADS)

    Rinaldi, Matteo; Scopetta, Sergio; Traini, Marco; Vento, Vicente

    2016-06-01

    Double parton scattering, occurring in high energy hadron-hadron collisions, e.g. at the LHC, is usually investigated through model dependent analyses of the so called effective cross section {σ_{eff}}. We present a dynamic approach to this fundamental quantity making use of a Light-Front model treatment. Within such a framework {σ_{eff}} is initially evaluated at low energy scale using the model and then, through QCD evolution, at high energy scale to reach the experimental conditions. Our numerical outcomes are consistent with the present experimental analyses of data in kinematical region we investigate. An important result of the present work is the {x_i} dependence of {σ_{eff}}, a feature directly connected to double parton correlations and which could unveil new information on the three dimensional structure of the proton.

  12. Structural studies on encapsulation of tetrahedral and octahedral anions by a protonated octaaminocryptand cage

    PubMed Central

    Ravikumar, I; Lakshminarayanan, P S

    2009-01-01

    Summary Structural aspects of the binding of inorganic anions such as perchlorate, hydrogen sulfate, and hexafluorosilicate with the proton cage of octaaminocryptand L 1, N(CH2CH2NHCH2-p-xylyl-CH2NHCH2CH2)3N), are examined thoroughly. Crystallographic results for a hexaprotonated perchlorate complex of L 1, [(H6L1)6+(ClO4 −)]5(ClO4 −)·11H2O·CH3CN (1), an octaprotonated hydrogen sulfate complex of L 1, [(H8 L 1)8+(HSO4 −)]7(HSO4 −)·3H2O·CH3OH (2) and an octaprotonated fluorosilicate complex of L 1, [(H8 L 1)8+(HSiF6 −)]3(SiF6 2−)·(HSiF6 −)·15H2O (3), show encapsulation of one perchlorate, hydrogen sulfate and hexafluorosilicate, respectively inside the cage of L 1 in their protonated states. Further, detailed structural analysis on complex 1 reveals that the hexaprotonated L 1 encapsulates a perchlorate via two N–H···O and five O–H···O hydrogen bonds from protonated secondary nitrogen atoms of L 1 and lattice water molecules, respectively. Encapsulated hydrogen sulfate in complex 2 is “glued” inside the octaprotonated cage of L 1 via four N–H···O and six C–H···O hydrogen bonds whereas encapsulated HSiF6 − in complex 3 has short contacts via six N–H···F and three C–H···F hydrogen bonds with [H8 L 1]8+. In the cases of complexes 2 and 3, the cryptand L 1 in octaprotonated state shows monotopic encapsulation of the guest and the final conformation of these receptors is spherical in nature compared to the elongated shape of hexaprotonated state of L 1 in complex 1. PMID:19936273

  13. Oxide-ion and proton conducting electrolyte materials for clean energy applications: structural and mechanistic features.

    PubMed

    Malavasi, Lorenzo; Fisher, Craig A J; Islam, M Saiful

    2010-11-01

    This critical review presents an overview of the various classes of oxide materials exhibiting fast oxide-ion or proton conductivity for use as solid electrolytes in clean energy applications such as solid oxide fuel cells. Emphasis is placed on the relationship between structural and mechanistic features of the crystalline materials and their ion conduction properties. After describing well-established classes such as fluorite- and perovskite-based oxides, new materials and structure-types are presented. These include a variety of molybdate, gallate, apatite silicate/germanate and niobate systems, many of which contain flexible structural networks, and exhibit different defect properties and transport mechanisms to the conventional materials. It is concluded that the rich chemistry of these important systems provides diverse possibilities for developing superior ionic conductors for use as solid electrolytes in fuel cells and related applications. In most cases, a greater atomic-level understanding of the structures, defects and conduction mechanisms is achieved through a combination of experimental and computational techniques (217 references). PMID:20848015

  14. Structure-Derived Proton-Transfer Mechanism of Action Human Pyruvate Dehydrogenase

    NASA Technical Reports Server (NTRS)

    Ciszak, Ewa; Dominiak, Paulina

    2003-01-01

    The derivative of vitamin B1 thiamin pyrophosphate (TPP) is a cofactor of pyruvate dehydrogenase (E1p) that is involved in decarboxylation of pyruvate followed by reductive acetylation of lipoic acid covalently bound to a lysine residue of dihydrolipoamide acetyltransferase. The structure of E1p recently determined in our laboratory revealed patterns of association of foul subunits and specifics of two TPP binding sites. The mechanism of action in part includes a conserved hydrogen bond between the N1' atom of the aminopyrimidine ring of the cofactor and the carboxylate group of Glu59 from the beta subunits, and a V-conformation of the cofactor that brings the N4' atom of the aminopyrimidine ring to the distance of the intramolecular hydrogen bond formed with the C2-atom of the thiazolium moiety. The carboxylate group of Glu59 is the local proton acceptor that enables proton translocation within the aminopyrimidine ring and stabilization of the rare N4' - iminopyrimidine tautomer. Based on the analysis of E1p structure, we postulate that the protein environment drives N4' - amino/N4' - imino dynamics resulting in a concerted shuttle-like movement of the subunits. We also propose that this movement of the subunits is strictly coordinated with the two enzymatic reactions carried out in E1p by each of the two cofactor sites. It is proposed that these reactions are in alternating phases such that when one active site is involved in decarboxylation, the other is involved in acetylation of lipoyl noiety.

  15. Reconstruction of Helio-Latitudinal Structure of the Solar Wind Proton Speed and Density

    NASA Astrophysics Data System (ADS)

    Sokół, Justyna M.; Swaczyna, Paweł; Bzowski, Maciej; Tokumaru, Munetoshi

    2015-09-01

    The modeling of the heliosphere requires continuous three-dimensional solar wind data. The in-situ out-of-ecliptic measurements are very rare, so that other methods of solar wind detection are needed. We use the remote-sensing data of the solar wind speed from observations of interplanetary scintillation (IPS) to reconstruct spatial and temporal structures of the solar wind proton speed from 1985 to 2013. We developed a method of filling the data gaps in the IPS observations to obtain continuous and homogeneous solar wind speed records. We also present a method to retrieve the solar wind density from the solar wind speed, utilizing the invariance of the solar wind dynamic pressure and energy flux with latitude. To construct the synoptic maps of the solar wind speed we use the decomposition into spherical harmonics of each of the Carrington rotation map. To fill the gaps in time we apply the singular spectrum analysis to the time series of the coefficients of spherical harmonics. We obtained helio-latitudinal profiles of the solar wind proton speed and density over almost three recent solar cycles. The accuracy in the reconstruction is, due to computational limitations, about 20 %. The proposed methods allow us to improve the spatial and temporal resolution of the model of the solar wind parameters presented in our previous paper (Sokół et al., Solar Phys. 285, 167, 2013) and give a better insight into the time variations of the solar wind structure. Additionally, the solar wind density is reconstructed more accurately and it fits better to the in-situ measurements from Ulysses.

  16. GRASPs in Golgi Structure and Function

    PubMed Central

    Zhang, Xiaoyan; Wang, Yanzhuang

    2016-01-01

    The Golgi apparatus is a central intracellular membrane organelle for trafficking and modification of proteins and lipids. Its basic structure is a stack of tightly aligned flat cisternae. In mammalian cells, dozens of stacks are concentrated in the pericentriolar region and laterally connected to form a ribbon. Despite extensive research in the last decades, how this unique structure is formed and why its formation is important for proper Golgi functioning remain largely unknown. The Golgi ReAssembly Stacking Proteins, GRASP65, and GRASP55, are so far the only proteins shown to function in Golgi stacking. They are peripheral membrane proteins on the cytoplasmic face of the Golgi cisternae that form trans-oligomers through their N-terminal GRASP domain, and thereby function as the “glue” to stick adjacent cisternae together into a stack and to link Golgi stacks into a ribbon. Depletion of GRASPs in cells disrupts the Golgi structure and results in accelerated protein trafficking and defective glycosylation. In this minireview we summarize our current knowledge on how GRASPs function in Golgi structure formation and discuss why Golgi structure formation is important for its function. PMID:26779480

  17. Structural composites with integrated electromagnetic functionality

    NASA Astrophysics Data System (ADS)

    Nemat-Nasser, Syrus C.; Amirkhizi, Alireza V.; Plaisted, Thomas; Isaacs, Jon; Nemat-Nasser, Siavouche

    2002-07-01

    We are studying the incorporation of electromagnetic effective media in the form of arrays of metal scattering elements, such as wires, into polymer-based or ceramic-based composites. In addition to desired structural properties, these electromagnetic effective media can provide controlled response to electromagnetic radiation such as RF communication signals, radar, and/or infrared radiation. With the addition of dynamic components, these materials may be leveraged for active tasks such as filtering. The advantages of such hybrid composites include simplicity and weight savings by the combination of electromagnetic functionality with necessary structural functionality. This integration of both electromagnetic and structural functionality throughout the volume of the composite is the distinguishing feature of our approach. As an example, we present a class of composites based on the integration of artificial plasmon media into polymer matrixes. Such composites can exhibit a broadband index of refraction substantially equal to unity at microwave frequencies and below.

  18. A NEW METHOD FOR EXTRACTING SPIN-DEPENDENT NEUTRON STRUCTURE FUNCTIONS FROM NUCLEAR DATA

    SciTech Connect

    Kahn, Y.F.; Melnitchouk, W.

    2009-01-01

    High-energy electrons are currently the best probes of the internal structure of nucleons (protons and neutrons). By collecting data on electrons scattering off light nuclei, such as deuterium and helium, one can extract structure functions (SFs), which encode information about the quarks that make up the nucleon. Spin-dependent SFs, which depend on the relative polarization of the electron beam and the target nucleus, encode quark spins. Proton SFs can be measured directly from electron-proton scattering, but those of the neutron must be extracted from proton data and deuterium or helium-3 data because free neutron targets do not exist. At present, there is no reliable method for accurately determining spin-dependent neutron SFs in the low-momentum-transfer regime, where nucleon resonances are prominent and the functions are not smooth. The focus of this study was to develop a new method for extracting spin-dependent neutron SFs from nuclear data. An approximate convolution formula for nuclear SFs reduces the problem to an integral equation, for which a recursive solution method was designed. The method was then applied to recent data from proton and deuterium scattering experiments to perform a preliminary extraction of spin-dependent neutron SFs in the resonance region. The extraction method was found to reliably converge for arbitrary test functions, and the validity of the extraction from data was verifi ed using a Bjorken integral, which relates integrals of SFs to a known quantity. This new information on neutron structure could be used to assess quark-hadron duality for the neutron, which requires detailed knowledge of SFs in all kinematic regimes.

  19. Quark-hadron duality in structure functions

    SciTech Connect

    Wally Melnitchouk

    2011-09-01

    We review recent progress in the study of quark-hadron duality in electron–nucleon structure functions. New developments include insights into the local aspects of duality obtained using truncated moments of structure functions, which allow duality-violating higher-twist contributions to be identified in individual resonance regions. Preliminary studies of pion electropro-duction have also showed the first glimpses of duality in semi-inclusive cross sections, which if confirmed would greatly expand the scope of constraining the flavor and spin dependence of parton distributions.

  20. Structure and Associated Biological Functions of Viroids.

    PubMed

    Steger, Gerhard; Perreault, Jean-Pierre

    2016-01-01

    Mature viroids consist of a noncoding, covalently closed circular RNA that is able to autonomously infect respective host plants. Thus, they must utilize proteins of the host for most biological functions such as replication, processing, transport, and pathogenesis. Therefore, viroids can be regarded as minimal parasites of the host machinery. They have to present to the host machinery the appropriate signals based on either their sequence or their structure. Here, we summarize such sequence and structural features critical for the biological functions of viroids. PMID:26997592

  1. Structural methods for studying IRES function.

    PubMed

    Kieft, Jeffrey S; Costantino, David A; Filbin, Megan E; Hammond, John; Pfingsten, Jennifer S

    2007-01-01

    Internal ribosome entry sites (IRESs) substitute RNA sequences for some or all of the canonical translation initiation protein factors. Therefore, an important component of understanding IRES function is a description of the three-dimensional structure of the IRES RNA underlying this mechanism. This includes determining the degree to which the RNA folds, the global RNA architecture, and higher resolution information when warranted. Knowledge of the RNA structural features guides ongoing mechanistic and functional studies. In this chapter, we present a roadmap to structurally characterize a folded RNA, beginning from initial studies to define the overall architecture and leading to high-resolution structural studies. The experimental strategy presented here is not unique to IRES RNAs but is adaptable to virtually any RNA of interest, although characterization of RNA-protein interactions requires additional methods. Because IRES RNAs have a specific function, we present specific ways in which the data are interpreted to gain insight into that function. We provide protocols for key experiments that are particularly useful for studying IRES RNA structure and that provide a framework onto which additional approaches are integrated. The protocols we present are solution hydroxyl radical probing, RNase T1 probing, native gel electrophoresis, sedimentation velocity analytical ultracentrifugation, and strategies to engineer RNA for crystallization and to obtain initial crystals. PMID:17913644

  2. Structures of Fluoranthene Reagent Anions Used in Electron Transfer Dissociation and Proton Transfer Reaction Tandem Mass Spectrometry.

    PubMed

    Martens, Jonathan; Berden, Giel; Oomens, Jos

    2016-06-21

    Ion/ion reactions have in recent years seen widespread use in ion activation methods such as electron transfer dissociation (ETD) tandem mass spectrometry (MS/MS) as well as in charge manipulation of highly charged peptides/proteins and their fragments by proton transfer reaction (PTR). These techniques have, in combination, enabled top-down proteomics on limited-resolution benchtop mass spectrometry platforms such as quadrupole ion traps. Anions generated by chemical ionization of fluoranthene are often used for both ETD and PTR reactions; the radical anion of fluoranthene (m/z 202) for ETD and the closed-shell anion resulting from H atom attachment to the radical anion (m/z 203) for PTR. Here we use infrared ion spectroscopy in combination with density functional theory calculations to identify the structures of these reagent anions. We establish that the m/z 203 PTR reagent anion possesses a structure that deviates from what has been suggested previously and provides some insight into the reaction mechanism involved in PTR. PMID:27228406

  3. Enhanced Spectral Anisotropies Near the Proton-Cyclotron Scale: Possible Two-Component Structure in Hall-FLR MHD Turbulence Simulations

    NASA Technical Reports Server (NTRS)

    Ghosh, Sanjoy; Goldstein, Melvyn L.

    2011-01-01

    Recent analysis of the magnetic correlation function of solar wind fluctuations at 1 AU suggests the existence of two-component structure near the proton-cyclotron scale. Here we use two-and-one-half dimensional and three-dimensional compressible MHD models to look for two-component structure adjacent the proton-cyclotron scale. Our MHD system incorporates both Hall and Finite Larmor Radius (FLR) terms. We find that strong spectral anisotropies appear adjacent the proton-cyclotron scales depending on selections of initial condition and plasma beta. These anisotropies are enhancements on top of related anisotropies that appear in standard MHD turbulence in the presence of a mean magnetic field and are suggestive of one turbulence component along the inertial scales and another component adjacent the dissipative scales. We compute the relative strengths of linear and nonlinear accelerations on the velocity and magnetic fields to gauge the relative influence of terms that drive the system with wave-like (linear) versus turbulent (nonlinear) dynamics.

  4. The effects of the RHIC E-lenses magnetic structure layout on the proton beam trajectory

    SciTech Connect

    Gu, X.; Pikin, A.; Luo, Y.; Okamura, M.; Fischer, W.; Gupta, R.; Hock, J.; Raparia, D.

    2011-03-28

    We are designing two electron lenses (E-lens) to compensate for the large beam-beam tune spread from proton-proton interactions at IP6 and IP8 in the Relativistic Heavy Ion Collider (RHIC). They will be installed in RHIC IR10. First, the layout of these two E-lenses is introduced. Then the effects of e-lenses on proton beam are discussed. For example, the transverse fields of the e-lens bending solenoids and the fringe field of the main solenoids will shift the proton beam. For the effects of the e-lens on proton beam trajectory, we calculate the transverse kicks that the proton beam receives in the electron lens via Opera at first. Then, after incorporating the simplified E-lens lattice in the RHIC lattice, we obtain the closed orbit effect with the Simtrack Code.

  5. Textbook Error, 138: The Singly Protonated Structure of Thiamine: Basicity of the Heterocyclic Nitrogen versus NH2 Nitrogen.

    ERIC Educational Resources Information Center

    Panijpan, Bhinyo

    1979-01-01

    Spectroscopic studies on solutions and x-ray diffraction work on crystals lead to the conclusion that the Metrogen of the pyrimidine ring is preferentially protonated. The correct monoprotonated structures of thiamine and its 4-amino-pyrimidine synthetic precursor are presented. (BT)

  6. The rhodopsins: structure and function. Introduction

    NASA Technical Reports Server (NTRS)

    Lanyi, J. K.

    1992-01-01

    Nature makes use of the propensity of retinal for light-dependent double-bond isomerization in a number of systems and in a variety of ways. The common theme for light receptors based on this kind of chemistry is that (1) the retinal is bound in most cases to a small membrane protein via a protonated lysine-retinal Schiff base, (2) the absorption maximum in the visible is tuned to a suitable wavelength largely by electrostatic interaction with polar protein residues, and (3) the light-induced bond rotations and strains in the retinal set off reaction chains during which at least part of the excess free energy acquired is transferred to the protein and causes pK shifts of acidic residues and/or backbone conformational changes. The physiological consequence of the process initiated by absorption of light is either the activation of an information transfer chain (sensory and visual rhodopsins) or energy transduction which drives the electrogenic movement of ions across the membrane (ion-motive rhodopsins). Rhodopsins with these functions occur in bacteria and in higher organisms; from an evolutionary standpoint they are not related to one another. Nevertheless, all of these proteins are remarkably similar and form a distinct family.

  7. Structural stability of anhydrous proton conducting SrZr0.9Er0.1O3-δ perovskite ceramic vs. protonation/deprotonation cycling: Neutron diffraction and Raman studies

    NASA Astrophysics Data System (ADS)

    Slodczyk, Aneta; Colomban, Philippe; Upasen, Settakorn; Grasset, Frédéric; André, Gilles

    2015-08-01

    Long-term chemical and structural stability of an ion conducting ceramic is one of the main criteria for its selection as an electrolytic membrane in energy plant devices. Consequently, medium density SrZr0.9Er0.1O3-δ (SZE) anhydrous proton conducting ceramic - a potential electrolyte of SOFC/PCFC, was analysed by neutron diffraction between room temperature and 900 °C. After the first heating/cooling cycle, the ceramic pieces were exposed to water vapour pressure in an autoclave (500 °C, 40 bar, 7 days) in order to incorporate protonic species; the protonated compound was then again analysed by neutron diffraction. This procedure was repeated two times. At each step, the sample was also controlled by TGA and Raman spectroscopy. These studies allow the first comprehensive comparison of structural and chemical stability during the protonation/deprotonation cycling. The results reveal good structural stability, although an irreversible small contraction of the unit-cell volume and local structure modifications near Zr/ErO5[] octahedra are detected after the first protonation. After the second protonation easy ceramic crumbling under a stress is observed because of the presence of secondary phases (SrCO3, Sr(OH)2) well detected by Raman scattering and TGA. The role of crystallographic purity, substituting element and residual porosity in the proton conducting perovskite electrolyte stability is discussed.

  8. Stepwise Hydration of 2-Aminooxazole: Theoretical Insight into the Structure, Finite Temperature Behavior and Proton-Induced Charge Transfer.

    PubMed

    Calvo, F; Bacchus-Montabonel, M-C; Clavaguéra, C

    2016-04-21

    It was recently suggested that 2-aminooxazole (AO) could contribute to the formation of RNA nucleotides on primitive earth. In this article we have considered by means of computational modeling the influence of microhydration on the structural and spectral properties of this potential prebiotic molecule. The stable structures of AO(H2O)n were obtained first by sampling the potential energy landscapes of clusters containing up to n = 20 water molecules, using a simple but reasonably accurate force field and replica-exchange molecular dynamics simulations. Through reoptimization using an explicit description of electronic structure at the level of density functional theory with the M06-2X functional, the formation energies, ionization energies and electron affinities were determined in the vertical and adiabatic treatments, as well as vibrational and optical spectra covering the far-IR, mid-IR, and lower part of the UV ranges. The results generally show a clear segregation between the aminooxazole solute and the water molecules, a water cluster being formed near the nitrogen and amino group side leaving the hydrocarbon side dry even at temperatures corresponding to the liquid state. The spectral signatures generally concur and show distinct contributions of the solute and solvent, spectral shifts to lower energies being in agreement with earlier calculations in bulk solvent. We have also investigated the importance of microhydration on the charge transfer cross section upon collision with a proton, thereby extending an earlier investigation on the bare AO molecule. The presence of water molecules generally reduces the propensity for charge transfer at small sizes, but the influence of the solvent steadily decreases in larger droplets. PMID:27035034

  9. 2-Hydroxy-4-methylbenzenesulfonic acid dihydrate: Crystal structure, vibrational spectra, proton conductivity, and thermal stability

    NASA Astrophysics Data System (ADS)

    Pisareva, A. V.; Shilov, G. V.; Karelin, A. I.; Dobrovolsky, Yu. A.; Pisarev, R. V.

    2010-03-01

    The crystal and molecular structure of 2-hydroxy4-methylbenzenesulfonic acid dihydrate C6H3(CH3)(OHSO- 3 H5O2 + (I) was studied by X-ray diffraction and vibrational spectroscopy. The compound crystallized in the monoclinic crystal system; crystal data: a=10.853(2) Å, b=7.937(2) Å, c=12.732(3) Å, β=112.13(3)°, V=1015.9(4)Å3,Z=4,dcalc=1.466g/cm3,spacegroupP21/c,Rf=0.0486,GOOF=1.161.The S-O distances in the sulfonate group differed substantially (S1-O2 1.439(2) Å, S1-O3 1.455(2) Å, and S1-O4 1.464(2) Å. The symmetry of the H5O2 cation decreased due to proton displacement toward one of the two water molecules. XRD data on the asymmetry of H5O2 were confirmed by IR and Raman spectral data. The strong triplet at 2900, 3166, 3377 cm-1 in the IR spectrum of I corresponds to different types of H-bond and shifted to 2185, 2363, 2553 cm-1 after deuteration. The proton conductivity of the compound was measured by impedance spectroscopy: 6 × 10-7 S/cm at 298 K (32 rel %), E act=0.4±0.01 eV. The conductivity increased to 10-3 S/cm, Eact=0.1 eV when ambient humidity increased to 60 rel %.

  10. Body Structure and Function. Teacher Edition.

    ERIC Educational Resources Information Center

    Oklahoma State Dept. of Vocational and Technical Education, Stillwater. Curriculum and Instructional Materials Center.

    This curriculum guide contains the materials required to teach a course in body structure and function. The following topics are covered in the course's 17 instructional units: basic concepts of physical and life sciences; microbiology and bacteriology; the integumentary, skeletal, muscular, digestive, circulatory, respiratory, urinary, central…

  11. Structures and Functions of Selective Attention.

    ERIC Educational Resources Information Center

    Posner, Michael I.

    While neuropsychology relates the neural structures damaged in traumatic brain injury with their cognitive functions in daily life, this report reviews evidence that elementary operations of cognition as defined by cognitive studies are the level at which the brain localizes its computations. Orienting of visual attention is used as a model task.…

  12. Progress on nuclear modifications of structure functions

    NASA Astrophysics Data System (ADS)

    Kumano, S.

    2016-03-01

    We report progress on nuclear structure functions, especially on their nuclear modifications and a new tensor structure function for the deuteron. To understand nuclear structure functions is an important step toward describing nuclei and QCD matters from low to high densities and from low to high energies in terms of fundamental quark and gluon degrees of freedom beyond conventional hadron and nuclear physics. It is also practically important for understanding new phenomena in high-energy heavy-ion collisions at RHIC and LHC. Furthermore, since systematic errors of current neutrinooscillation experiments are dominated by uncertainties of neutrino-nucleus interactions, such studies are valuable for finding new physics beyond current framework. Next, a new tensor-polarized structure function b1 is discussed for the deuteron. There was a measurement by HERMES; however, its data are inconsistent with the conventional convolution estimate based on the standard deuteron model with D-state admixture. This fact suggests that a new hadronic phenomenon should exist in the tensor-polarized deuteron at high energies, and it will be experimentally investigated at JLab from the end of 2010's.

  13. Rice functionality, starch structure and the genes

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Through collaborative efforts among USDA scientists at Beaumont, Texas, we have gained in-depth knowledge of how rice functionality, i.e. the texture of the cooked rice, rice processing properties, and starch gelatinization temperature, are associated with starch-synthesis genes and starch structure...

  14. Structural Functionalism as a Heuristic Device.

    ERIC Educational Resources Information Center

    Chilcott, John H.

    1998-01-01

    Argues that structural functionalism as a method for conducting fieldwork and as a format for the analysis of ethnographic data remains a powerful model, one that is easily understood by professional educators. As a heuristic device, functionalist theory can help in the solution of a problem that is otherwise incapable of theoretical…

  15. Structure functions: Their status and implications

    SciTech Connect

    Hinchliffe, I.

    1988-09-29

    I discuss the current status of structure functions. Attention is given to the uncertainties in them and the implications of these uncertainties for experimental predictions. I indicate which experiments are capable of removing these uncertainties. 17 refs., 17 figs., 1 tab.

  16. Structural, optical, and electrical characteristics of AlN:Ho thin films irradiated with 700 keV protons

    NASA Astrophysics Data System (ADS)

    Usman, Muhammad; Naeem, M.; Hassan, Najam ul; Maqbool, Muhammad; Ahmad, Iftikhar; Ahmad, Ishaq; Hussain, Zahid

    2015-12-01

    Effects of proton irradiation on Ho doped AlN thin films are investigated. The irradiation is performed in the dose range of 1013 to 1014 ions/cm2 at room temperature. The effect of proton bombardment is studied through a systematic investigation of the structural properties using Rutherford Backscattering Spectroscopy (RBS), X-ray diffraction (XRD), and X-ray Photoemission Spectroscopy (XPS). The optical properties and the band gap change after irradiation process are studied using Defuse Reflectance Spectroscopy (DRS) technique. The electrical behavior of the material is also investigated after irradiation of AlN:Ho. The results show that high-energy protons cause a band gap change in the material, which can be exploited in developing various applications.

  17. The Structural Response of Polyelectrolyte Dendrimer toward the Molecular Protonation: The Inconsistence Revealed by SANS and NMR

    SciTech Connect

    Chen, Wei-Ren; Herwig, Kenneth W; Hong, Kunlun; Li, Xin; Liu, Emily; Liu, Yun; Porcar, L.; Shew, Chwen-Yang; Smith, Gregory Scott; Wu, Bin; Liu, Dazhi; Gao, Carrie Y

    2012-01-01

    Polyamidoamine (PAMAM) dendrimers and their charged state in deuterium oxide have been investigated with diffusion NMR and small angle neutron scattering (SANS) techniques. NMR measurement suggests that, upon increasing the molecular protonation by progressive acidification of solutions, significant variation of hydrodynamic radius, calculated by the Stokes-Einstein relation with given surface condition, is observed upon increasing the molecular protonation. However, comparative SANS experiment indicates little dependence of dendrimer global size, in terms of radius of gyration, on molecular protonation. This observed inconsistence indicates the necessity of incorporating the effect of molecular interface modification by dressed counterion, when dynamical measurements are used for determination the structural characteristics of ionic soft colloids even in a dilute enough suspension.

  18. Structure and function of echinoderm telomerase RNA.

    PubMed

    Podlevsky, Joshua D; Li, Yang; Chen, Julian J-L

    2016-02-01

    Telomerase is a ribonucleoprotein (RNP) enzyme that requires an integral telomerase RNA (TR) subunit, in addition to the catalytic telomerase reverse transcriptase (TERT), for enzymatic function. The secondary structures of TRs from the three major groups of species, ciliates, fungi, and vertebrates, have been studied extensively and demonstrate dramatic diversity. Herein, we report the first comprehensive secondary structure of TR from echinoderms-marine invertebrates closely related to vertebrates-determined by phylogenetic comparative analysis of 16 TR sequences from three separate echinoderm classes. Similar to vertebrate TR, echinoderm TR contains the highly conserved template/pseudoknot and H/ACA domains. However, echinoderm TR lacks the ancestral CR4/5 structural domain found throughout vertebrate and fungal TRs. Instead, echinoderm TR contains a distinct simple helical region, termed eCR4/5, that is functionally equivalent to the CR4/5 domain. The urchin and brittle star eCR4/5 domains bind specifically to their respective TERT proteins and stimulate telomerase activity. Distinct from vertebrate telomerase, the echinoderm TR template/pseudoknot domain with the TERT protein is sufficient to reconstitute significant telomerase activity. This gain-of-function of the echinoderm template/pseudoknot domain for conferring telomerase activity presumably facilitated the rapid structural evolution of the eCR4/5 domain throughout the echinoderm lineage. Additionally, echinoderm TR utilizes the template-adjacent P1.1 helix as a physical template boundary element to prevent nontelomeric DNA synthesis, a mechanism used by ciliate and fungal TRs. Thus, the chimeric and eccentric structural features of echinoderm TR provide unparalleled insights into the rapid evolution of telomerase RNP structure and function. PMID:26598712

  19. Calculation of excitation functions of proton, alpha and deuteron induced reactions for production of medical radioisotopes 122-125I

    NASA Astrophysics Data System (ADS)

    Artun, Ozan; Aytekin, Hüseyin

    2015-02-01

    In this work, the excitation functions for production of medical radioisotopes 122-125I with proton, alpha, and deuteron induced reactions were calculated by two different level density models. For the nuclear model calculations, the Talys 1.6 code were used, which is the latest version of Talys code series. Calculations of excitation functions for production of the 122-125I isotopes were carried out by using the generalized superfluid model (GSM) and Fermi-gas model (FGM). The results have shown that generalized superfluid model is more successful than Fermi-gas model in explaining the experimental results.

  20. Effect of wave function on the proton induced L XRP cross sections for {sub 62}Sm and {sub 74}W

    SciTech Connect

    Shehla,; Kaur, Rajnish; Kumar, Anil; Puri, Sanjiv

    2015-08-28

    The L{sub k}(k= 1, α, β, γ) X-ray production cross sections have been calculated for {sub 74}W and {sub 62}Sm at different incident proton energies ranging 1-5 MeV using theoretical data sets of different physical parameters, namely, the Li(i=1-3) sub-shell X-ray emission rates based on the Dirac-Fork (DF) model, the fluorescence and Coster Kronig yields based on the Dirac- Hartree-Slater (DHS) model and two sets the proton ionization cross sections based on the DHS model and the ECPSSR in order to assess the influence of the wave function on the XRP cross sections. The calculated cross sections have been compared with the measured cross sections reported in the recent compilation to check the reliability of the calculated values.

  1. Proton exchange rates in transfer RNA as a function of spermidine and magnesium.

    PubMed Central

    Tropp, J S; Redfield, A G

    1983-01-01

    Solvent exchange rates of selected protons were measured by NMR saturation recovery for E. coli tRNAVal, E. colifMet and yeast tRNAPhe, at temperatures from 20 to 40 degrees C, in the presence of 0.12M Na+ and various levels of added spermidine. tRNAVal was also studied with added Mg++. The exchange rates in zero spermidine and Mg++ indicate early melting of the U8 A14 interaction, in accord with thermodynamic melting studies. Exchange rates for secondary protons suggest early melting of the T stem in tRNAfMet and the acceptor stem in tRNAPhe, in contradiction with melting transition assignments from thermodynamic work. Addition of 10 spermidines per tRNA stabilizes the secondary and tertiary interactions more effectively than added Na+, but less so than Mg++. Added spermidine has the curious effect of increasing the exchange rate of the psi 55 N1 proton, while protecting the psi 55 N3 proton from exchange in all three tRNA's. Added Mg++ has the same effect on tRNAVal. PMID:6340067

  2. Optimizing nondecomposable loss functions in structured prediction.

    PubMed

    Ranjbar, Mani; Lan, Tian; Wang, Yang; Robinovitch, Steven N; Li, Ze-Nian; Mori, Greg

    2013-04-01

    We develop an algorithm for structured prediction with nondecomposable performance measures. The algorithm learns parameters of Markov Random Fields (MRFs) and can be applied to multivariate performance measures. Examples include performance measures such as Fβ score (natural language processing), intersection over union (object category segmentation), Precision/Recall at k (search engines), and ROC area (binary classifiers). We attack this optimization problem by approximating the loss function with a piecewise linear function. The loss augmented inference forms a Quadratic Program (QP), which we solve using LP relaxation. We apply this approach to two tasks: object class-specific segmentation and human action retrieval from videos. We show significant improvement over baseline approaches that either use simple loss functions or simple scoring functions on the PASCAL VOC and H3D Segmentation datasets, and a nursing home action recognition dataset. PMID:22868650

  3. Functional and structural syntax networks in aging.

    PubMed

    Antonenko, Daria; Brauer, Jens; Meinzer, Marcus; Fengler, Anja; Kerti, Lucia; Friederici, Angela D; Flöel, Agnes

    2013-12-01

    Language abilities are known to deteriorate in aging, possibly related to decreased functional and structural connectivity within specialized brain networks. Here, we investigated syntactic ability in healthy young and older adults using a comprehensive assessment of behavioral performance, task-independent functional (FC) and structural brain connectivity (SC). Seed-based FC originating from left pars opercularis (part of Broca's area) known to support syntactic processes was assessed using resting-state functional magnetic resonance imaging, and SC using fractional anisotropy from diffusion weighted imaging, in the dorsally located superior longitudinal and the ventrally located uncinate fasciculi (SLF, UF) and forceps minor. Young compared to older adults exhibited superior syntactic performance and stronger FC within the mainly left-lateralized syntax network, which was beneficial for performance. In contrast, in older adults, FC within the mainly left-lateralized syntax network was reduced and did not correlate with performance; inter-hemispheric FC to right inferior frontal and angular gyri was detrimental for performance. In both groups, performance was positively correlated with inter-hemispheric SC. For intra-hemispheric SC, performance correlated with structural integrity of SLF in young adults and with integrity of UF in older adults. Our data show that reduced syntactic ability in older adults is associated with decreased FC within dedicated syntax networks. Moreover, young adults showed an association of syntactic ability with structural integrity of the dorsal tract, while older adults rely more on ventral fibers. In sum, our study provided novel insight into the relationship between connectivity and syntactic performance in young and older adults. In addition to elucidating age-related changes in syntax networks and their behavioral relevance, our results contribute to a better understanding of age-related changes in functional and structural brain

  4. X-ray evaluation of the boundary between polymer electrolyte and platinum and carbon functionalization to conduct protons in polymer electrolyte fuel cells

    NASA Astrophysics Data System (ADS)

    Oka, Kazuki; Ogura, Yuta; Izumi, Yasuo

    2014-07-01

    In polymer electrolyte fuel cells (PEFCs), it is important to secure proximate diffusion paths of reactants and electrons. One approach is to optimize the boundary between polymer electrolyte and Pt nanoparticle surface. Based on synchrotron X-ray absorption fine structure to monitor directly the status of catalysts in PEFCs, it was found that Pt sites were reduced to Pt0 by alcohols contained in polymer electrolyte dispersion solution during the preparation of cathode of PEFC. As in membrane electrolyte assembly, only the Pt sites not covered by polymer electrolyte re-oxidized to Pt2+/4+. Thus, the interface between Pt and polymer electrolyte was evaluated. The other approach is to functionalize carbon surface with sulfonate/sulfate group to conduct protons. Similar level of proton conductivity was observed in current-voltage dependence compared to using polymer electrolyte, but polymer electrolyte was advantageous to lose less voltage for activation. Based on this comparison, optimum catalyst on cathode is proposed comprising surface sulfonate/sulfate group on carbon mixed with polymer electrolyte. Further optimization of cathode catalyst is proposed to functionalize carbon with sulfonate group linked to fluorocarbon branch.

  5. Spin models of the proton

    SciTech Connect

    Ramsey, G.P.

    1988-10-20

    We have constructed a model of the proton spin based on a broken SU(6) parameterization for the spin-weighted valence quark distributions in a longitudinally polarized proton. The polarized sea and gluon distributions are assumed to have simple relations to the corresponding unpolarized structure functions. The sum rules, which involve the non-singlet components of the structure function xg/sub 1/, imply that the valence quarks carry about 78% of the proton spin, while the spin carried by sea quarks is negative. Recent EMC data suggest a model in which the sea quarks carry a large negative polarization, whereas certain theoretical arguments favor a model with a smaller negatively polarized sea. These models are discussed with reference to the sum rules. Experiments are suggested which will discriminate between these models. 24 refs., 4 figs.

  6. Internal water molecules and H-bonding in biological macromolecules: a review of structural features with functional implications.

    PubMed Central

    Meyer, E.

    1992-01-01

    Conserved structural patterns of internal water molecules and/or H-bond chains were observed and are here correlated in this review, which then describes two functional properties: equilibration of hydrostatic pressure and proton transport. Available evidence in support of these hypotheses is presented, together with suggested experiments to test them. High-resolution crystal structures of a variety of proteins were studied with interactive computer graphics. Conserved H-bonding linkages may be used as a paradigm for a rationalization of proton transport in membranes. The concept of the "proton wire," which links buried active-site amino acids with the surface of the protein raises the more general question of the functional role of the various molecular components. PMID:1304887

  7. Structure and function of the calcium pump.

    PubMed

    Stokes, David L; Green, N Michael

    2003-01-01

    Active transport of cations is achieved by a large family of ATP-dependent ion pumps, known as P-type ATPases. Various members of this family have been targets of structural and functional investigations for over four decades. Recently, atomic structures have been determined for Ca2+-ATPase by X-ray crystallography, which not only reveal the architecture of these molecules but also offer the opportunity to understand the structural mechanisms by which the energy of ATP is coupled to calcium transport across the membrane. This energy coupling is accomplished by large-scale conformational changes. The transmembrane domain undergoes plastic deformations under the influence of calcium binding at the transport site. Cytoplasmic domains undergo dramatic rigid-body movements that deliver substrates to the catalytic site and that establish new domain interfaces. By comparing various structures and correlating functional data, we can now begin to associate the chemical changes constituting the reaction cycle with structural changes in these domains. PMID:12598367

  8. Structure and function of the spleen.

    PubMed

    Mebius, Reina E; Kraal, Georg

    2005-08-01

    The spleen combines the innate and adaptive immune system in a uniquely organized way. The structure of the spleen enables it to remove older erythrocytes from the circulation and leads to the efficient removal of blood-borne microorganisms and cellular debris. This function, in combination with a highly organized lymphoid compartment, makes the spleen the most important organ for antibacterial and antifungal immune reactivity. A better understanding of the function of this complex organ has been gained from recent studies, as outlined in this Review article. PMID:16056254

  9. On the Rate and Mechanism of Proton Transfer Reactions in Proteins

    NASA Astrophysics Data System (ADS)

    Xie, Aihua; Li, Yunxing; Manda, Edward; Nie, Beining; Hoff, Wouter; Martin, Richard

    2009-03-01

    One of the fundamental processes in molecular biology is proton transfer reactions in proteins. Proton transfer is essential for the biological functions of proteins responsible in bioenergetics, biological signaling, and enzymatic catalysis. The mechanism of proton transfer is of great interests in order to understand the structural basis of biological functions. Despite of extensive experimental and computational efforts, it remains elusive what causes a proton to move from the proton donor to the proton acceptor. We will report a proof of concept study regarding a general mechanism of internal proton transfer reactions in proteins. Density functional theory, B3LYP/6-311+G(2d,p), is employed in this study. The results of our study provide deep insights into the structural basis to the rate and mechanism of proton transfer reactions in proteins, such as bacteriorhodopsin and green fluorescence protein.

  10. Study of proton resonance structure in {sup 27}P via resonant elastic scattering of {sup 26}Si+p

    SciTech Connect

    Jung, H. S.; Lee, C. S.; Kwon, Y. K.; Moon, J. Y.; Lee, J. H.; Yun, C. C.; Kubono, S.; Yamaguchi, H.; Hashimoto, T.; Kahl, D.; Hayakawa, S.; Choi, Seonho; Kim, M. J.; Kim, Y. H.; Kim, Y. K.; Park, J. S.; Kim, E. J.; Moon, C.-B.; Teranishi, T.; Wakabayashi, Y.; and others

    2012-11-12

    A measurement of resonant elastic scattering of {sup 26}Si+p was performed with a thick target using a {sup 26}Si radioactive ion beam at the CRIB (CNS Radioactive Ion Beam separator) of the Center for Nuclear Study (CNS), the University of Tokyo. The excitation function of {sup 27}P was measured successfully with the inverse kinematics method through a covered the range of excitation energies from E{sub x}{approx} 2.3 to 3.8 MeV, providing information about the resonance structure of this nucleus. The properties of these resonances are important to better determine the production rates of {sup 26}Si(p,g){sup 27}P reaction, which is one of the astrophysically important nuclear reactions to understand the production of the {sup 26}Al. Some new resonant states have been investigated, and determined their resonance parameters, such as excitation energies, proton partial widths, and spin-parities by R-matrix calculation.

  11. Water in Photosystem II: structural, functional and mechanistic considerations.

    PubMed

    Linke, Katrin; Ho, Felix M

    2014-01-01

    Water is clearly important for the functioning of Photosystem II (PSII). Apart from being the very substrate that needs to be transported in this water oxidation enzyme, water is also vital for the transport of protons to and from the catalytic center as well as other important co-factors and key residues in the enzyme. The latest crystal structural data of PSII have enabled detailed analyses of the location and possible function of water molecules in the enzyme. Significant progress has also been made recently in the investigation of channels and pathways through the protein complex. Through these studies, the mechanistic significance of water for PSII is becoming increasingly clear. An overview and discussion of key aspects of the current research on water in PSII is presented here. The role of water in three other systems (aquaporin, bacteriorhodopsin and cytochrome P450) is also outlined to illustrate further points concerning the central significance that water can have, and potential applications of these ideas for continued research on PSII. It is advocated that water be seen as an integral part of the protein and far from a mere solvent. PMID:23978393

  12. Investigation of structure in Al23 via resonant proton scattering of Mg22+p and the 22Mg(p,γ) Al23 astrophysical reaction rate

    NASA Astrophysics Data System (ADS)

    He, J. J.; Kubono, S.; Teranishi, T.; Notani, M.; Baba, H.; Nishimura, S.; Moon, J. Y.; Nishimura, M.; Iwasaki, H.; Yanagisawa, Y.; Hokoiwa, N.; Kibe, M.; Lee, J. H.; Kato, S.; Gono, Y.; Lee, C. S.

    2007-11-01

    Proton resonant states in Al23 have been investigated for the first time by the resonant elastic and inelastic scattering of Mg22+p with a Mg22 beam at 4.38 MeV/nucleon bombarding a thick (CH2)n target. The low-energy Mg22 beam was separated by the CNS radioactive ion beam separator (CRIB). The energy spectra of recoiled protons were measured at average scattering angles of θlab≈4°,17° and 23°. A new state has been observed at Ex=3.00 MeV with a spin-parity assignment of (3/2+). In addition, resonant inelastic scattering has populated three more states at excitation energies of 3.14, 3.26, and 3.95 MeV, with proton decay to the first excited state in Mg22 being observed. The new state at 3.95 MeV has been assigned a spin-parity of Jπ=(7/2+). The resonant parameters were determined by an R-matrix analysis of the excitation functions with a SAMMY-M6-BETA code. The core-excited structure of Al23 is discussed within a shell-model picture. The stellar reaction rate of the Mg22(p,γ)Al23 reaction has been reevaluated, and the revised total reaction rate is about 40% greater than the previous result for temperatures beyond T9=0.3.

  13. Fabrication and evaluation of flexible Mach–Zehnder waveguide structure embedded in a poly(dimethylsiloxane) thin film using a proton microbeam

    NASA Astrophysics Data System (ADS)

    Parajuli, Raj Kumar; Saruya, Ryota; Akutzu, Naoki; Miura, Satoshi; Kada, Wataru; Kawabata, Shunsuke; Matsubara, Yoshinori; Satoh, Takahiro; Koka, Masashi; Yamada, Naoto; Kamiya, Tomihiro; Miura, Kenta; Hanaizumi, Osamu

    2016-06-01

    A flexible Mach–Zehnder (MZ) optical waveguide was fabricated in a poly(dimethylsiloxane) (PDMS) film by proton beam writing (PBW). A focused 750 keV proton microbeam was used to fabricate a 40 × 20 mm2 MZ optical waveguide structure with a width of 8 µm embedded in a PDMS film for the single-mode light propagation of infrared (IR) laser light. The structure was measured by ion-beam-induced luminescence (IBIL) analysis and the beam fluence was optimized according to the IBIL intensity obtained from the waveguide structure. The entire structure of the MZ waveguide functioned well, confirmed by observing the near-field pattern (NFP) with a tunable IR laser (1.55 µm) for different PDMS film conditions. The optical throughput measurements for different sample configurations were obtained under continuous mechanical stress and a relatively low optical loss was observed at an inclination angle of 16°. Our results suggest that the MZ waveguide can be used for optical interlink connections under continuous mechanical stress.

  14. Proteins with Novel Structure, Function and Dynamics

    NASA Technical Reports Server (NTRS)

    Pohorille, Andrew

    2014-01-01

    Recently, a small enzyme that ligates two RNA fragments with the rate of 10(exp 6) above background was evolved in vitro (Seelig and Szostak, Nature 448:828-831, 2007). This enzyme does not resemble any contemporary protein (Chao et al., Nature Chem. Biol. 9:81-83, 2013). It consists of a dynamic, catalytic loop, a small, rigid core containing two zinc ions coordinated by neighboring amino acids, and two highly flexible tails that might be unimportant for protein function. In contrast to other proteins, this enzyme does not contain ordered secondary structure elements, such as alpha-helix or beta-sheet. The loop is kept together by just two interactions of a charged residue and a histidine with a zinc ion, which they coordinate on the opposite side of the loop. Such structure appears to be very fragile. Surprisingly, computer simulations indicate otherwise. As the coordinating, charged residue is mutated to alanine, another, nearby charged residue takes its place, thus keeping the structure nearly intact. If this residue is also substituted by alanine a salt bridge involving two other, charged residues on the opposite sides of the loop keeps the loop in place. These adjustments are facilitated by high flexibility of the protein. Computational predictions have been confirmed experimentally, as both mutants retain full activity and overall structure. These results challenge our notions about what is required for protein activity and about the relationship between protein dynamics, stability and robustness. We hypothesize that small, highly dynamic proteins could be both active and fault tolerant in ways that many other proteins are not, i.e. they can adjust to retain their structure and activity even if subjected to mutations in structurally critical regions. This opens the doors for designing proteins with novel functions, structures and dynamics that have not been yet considered.

  15. Structure and function of endothelial caveolae.

    PubMed

    Stan, Radu-Virgil

    2002-06-01

    Caveolae are spherical invaginations of the plasma membrane and associated vesicles that are found at high surface densities in most cells, endothelia included. Their structural framework has been shown to consist of oligomerized caveolin molecules interacting with cholesterol and sphingolipids. Caveolae have been involved in many cellular functions such as endocytosis, signal transduction, mechano-transduction, potocytosis, and cholesterol trafficking. Some confusion still persists in the field with respect to the relationship between caveolae and the lipid rafts, which have been involved in many of the above functions. In addition to all these, endothelial caveolae have been involved in capillary permeability by their participation in the process of transcytosis. This short review will focus on their structure and components, methods used to determine these components, and the role of caveolae in the transendothelial exchanges between blood plasma and the interstitial fluid. PMID:12112442

  16. Genetic defects in ciliary structure and function.

    PubMed

    Zariwala, Maimoona A; Knowles, Michael R; Omran, Heymut

    2007-01-01

    Cilia, hair-like structures extending from the cell membrane, perform diverse biological functions. Primary (genetic) defects in the structure and function of sensory and motile cilia result in multiple ciliopathies. The most prominent genetic abnormality involving motile cilia (and the respiratory tract) is primary ciliary dyskinesia (PCD). PCD is a rare, usually autosomal recessive, genetically heterogeneous disorder characterized by sino-pulmonary disease, laterality defects, and male infertility. Ciliary ultrastructural defects are identified in approximately 90% of PCD patients and involve the outer dynein arms, inner dynein arms, or both. Diagnosing PCD is challenging and requires a compatible clinical phenotype together with tests such as ciliary ultrastructural analysis, immunofluorescent staining, ciliary beat assessment, and/or nasal nitric oxide measurements. Recent mutational analysis demonstrated that 38% of PCD patients carry mutations of the dynein genes DNAI1 and DNAH5. Increased understanding of the pathogenesis will aid in better diagnosis and treatment of PCD. PMID:17059358

  17. Geometrical scaling in charm structure function ratios

    NASA Astrophysics Data System (ADS)

    Boroun, G. R.; Rezaei, B.

    2014-09-01

    By using a Laplace-transform technique, we solve the next-to-leading-order master equation for charm production and derive a compact formula for the ratio Rc = FLccbar/F2ccbar, which is useful for extracting the charm structure function from the reduced charm cross section, in particular, at DESY HERA, at small x. Our results show that this ratio is independent of x at small x. In this method of determining the ratios, we apply geometrical scaling in charm production in deep inelastic scattering (DIS). Our analysis shows that the renormalization scales have a sizable impact on the ratio Rc at high Q2. Our results for the ratio of the charm structure functions are in a good agreement with some phenomenological models.

  18. Phosphatidylinositol 4-kinases: Function, structure, and inhibition

    SciTech Connect

    Boura, Evzen Nencka, Radim

    2015-10-01

    The phosphatidylinositol 4-kinases (PI4Ks) synthesize phosphatidylinositol 4-phosphate (PI4P), a key member of the phosphoinositide family. PI4P defines the membranes of Golgi and trans-Golgi network (TGN) and regulates trafficking to and from the Golgi. Humans have two type II PI4Ks (α and β) and two type III enzymes (α and β). Recently, the crystal structures were solved for both type II and type III kinase revealing atomic details of their function. Importantly, the type III PI4Ks are hijacked by +RNA viruses to create so-called membranous web, an extensively phosphorylated and modified membrane system dedicated to their replication. Therefore, selective and potent inhibitors of PI4Ks have been developed as potential antiviral agents. Here we focus on the structure and function of PI4Ks and their potential in human medicine.

  19. Nuclear diffractive structure functions at high energies

    SciTech Connect

    Marquet,C.; Kowalski, H.; Lappi, T.; Venugopalan, R.

    2008-08-08

    A future high-energy electron-ion collider would explore the non-linear weakly-coupled regime of QCD, and test the Color Glass Condensate (CGC) approach to high-energy scattering. Hard diffraction in deep inelastic scattering off nuclei will provide many fundamental measurements. In this work, the nuclear diffractive structure function F{sub 2,A}{sup D} is predicted in the CGC framework, and the features of nuclear enhancement and suppression are discussed.

  20. Structure function calculations for Ostwald Ripening processes

    NASA Technical Reports Server (NTRS)

    Hassan, Razi A.

    1990-01-01

    A program for computing the structure function for configurations involved in Ostwald Ripening was written. The basic algorithms are derived from a mathematical analysis of a two-dimensional model system developed by Bortz, et. al. (1974). While it is expected that the values form the computer simulations will reflect Ostwald Ripening, at this point the program is still being tested. Some preliminary runs seem to justify the expectations.

  1. Truncated Moment Analysis of Nucleon Structure Functions

    SciTech Connect

    A. Psaker; W. Melnitchouk; M. E. Christy; C. E. Keppel

    2007-11-16

    We employ a novel new approach using "truncated" moments, or integrals of structure functions over restricted regions of x, to study local quark-hadron duality, and the degree to which individual resonance regions are dominated by leading twists. Because truncated moments obey the same Q^2 evolution equations as the leading twist parton distributions, this approach makes possible for the first time a description of resonance region data and the phenomenon of quark-hadron duality directly from QCD.

  2. Theoretical study of the structure and electronic spectra of fully protonated emeraldine oligomers

    NASA Astrophysics Data System (ADS)

    Zhekova, H.; Tadjer, A.; Ivanova, A.; Petrova, J.; Gospodinova, N.

    Polyaniline (PANI) is one of the most studied conducting polymers. Obtained in its conducting form (known as ?emeraldine salt?) by chemical or electrochemical oxidation of aniline in aqueous acidic medium, this polymer manifests an array of attractive properties. Nevertheless, these properties still need to be described at the molecular level. Intense theoretical investigations during the past few years aim at explaining the chain organization, conductivity mechanism, and other structural and spectral characteristics. Most studies adopt simplified models in which hydration effect is underestimated, since all simulations are performed either in vacuum or in the presence of a limited number of water molecules. The present computational study sheds light on the molecular organization of a number of model PANI hydrated clusters with different alignment and multiplicity, which can explain the experimentally recorded UV/VIS spectra. The influence of hydration and interaction with adjacent oligomers is estimated. Short-chain doubly protonated emeraldine oligomers are used as model systems. The calculations are performed at the semi-empirical (AM1) and/or molecular mechanics (AMBER96) level. Proper configurations of the clusters are selected using Monte Carlo simulations. Electron correlation (CIS) is accounted for upon evaluation of the absorption spectra of the clusters. The relative strength of the interchain coupling is estimated by simulation of PANI clusters consisting of two PANI tetramers in water. Comparison to experimental results is made.

  3. The Mass Function of Cosmic Structures

    NASA Astrophysics Data System (ADS)

    Audit, E.; Teyssier, R.; Alimi, J.-M.

    We investigate some modifications to the Press and Schechter (1974) (PS) prescription resulting from shear and tidal effects. These modifications rely on more realistic treatments of the collapse process than the standard approach based on the spherical model. First, we show that the mass function resulting from a new approximate Lagrangian dynamic (Audit and Alimi, A&A 1996), contains more objects at high mass, than the classical PS mass function and is well fitted by a PS-like function with a threshold density of deltac ≍ 1.4. However, such a Lagrangian description can underestimate the epoch of structure formation since it defines it as the collapse of the first principal axis. We therefore suggest some analytical prescriptions, for computing the collapse time along the second and third principal axes, and we deduce the corresponding mass functions. The collapse along the third axis is delayed by the shear and the number of objects of high mass then decreases. Finally, we show that the shear also strongly affects the formation of low-mass halos. This dynamical effect implies a modification of the low-mass slope of the mass function and allows the reproduction of the observed luminosity function of field galaxies.

  4. Structural and regulatory functions of keratins

    SciTech Connect

    Magin, Thomas M. . E-mail: t.magin@uni-bonn.de; Vijayaraj, Preethi; Leube, Rudolf E. . E-mail: leube@uni-mainz.de

    2007-06-10

    The diversity of epithelial functions is reflected by the expression of distinct keratin pairs that are responsible to protect epithelial cells against mechanical stress and to act as signaling platforms. The keratin cytoskeleton integrates these functions by forming a supracellular scaffold that connects at desmosomal cell-cell adhesions. Multiple human diseases and murine knockouts in which the integrity of this system is destroyed testify to its importance as a mechanical stabilizer in certain epithelia. Yet, surprisingly little is known about the precise mechanisms responsible for assembly and disease pathology. In addition to these structural aspects of keratin function, experimental evidence accumulating in recent years has led to a much more complex view of the keratin cytoskeleton. Distinct keratins emerge as highly dynamic scaffolds in different settings and contribute to cell size determination, translation control, proliferation, cell type-specific organelle transport, malignant transformation and various stress responses. All of these properties are controlled by highly complex patterns of phosphorylation and molecular associations.

  5. Cardiac Na Channels: Structure to Function.

    PubMed

    DeMarco, K R; Clancy, C E

    2016-01-01

    Heart rhythms arise from electrical activity generated by precisely timed opening and closing of ion channels in individual cardiac myocytes. Opening of the primary cardiac voltage-gated sodium (NaV1.5) channel initiates cellular depolarization and the propagation of an electrical action potential that promotes coordinated contraction of the heart. The regularity of these contractile waves is critically important since it drives the primary function of the heart: to act as a pump that delivers blood to the brain and vital organs. When electrical activity goes awry during a cardiac arrhythmia, the pump does not function, the brain does not receive oxygenated blood, and death ensues. Perturbations to NaV1.5 may alter the structure, and hence the function, of the ion channel and are associated downstream with a wide variety of cardiac conduction pathologies, such as arrhythmias. PMID:27586288

  6. Comparison of x ray computed tomography number to proton relative linear stopping power conversion functions using a standard phantom

    SciTech Connect

    Moyers, M. F.

    2014-06-15

    Purpose: Adequate evaluation of the results from multi-institutional trials involving light ion beam treatments requires consideration of the planning margins applied to both targets and organs at risk. A major uncertainty that affects the size of these margins is the conversion of x ray computed tomography numbers (XCTNs) to relative linear stopping powers (RLSPs). Various facilities engaged in multi-institutional clinical trials involving proton beams have been applying significantly different margins in their patient planning. This study was performed to determine the variance in the conversion functions used at proton facilities in the U.S.A. wishing to participate in National Cancer Institute sponsored clinical trials. Methods: A simplified method of determining the conversion function was developed using a standard phantom containing only water and aluminum. The new method was based on the premise that all scanners have their XCTNs for air and water calibrated daily to constant values but that the XCTNs for high density/high atomic number materials are variable with different scanning conditions. The standard phantom was taken to 10 different proton facilities and scanned with the local protocols resulting in 14 derived conversion functions which were compared to the conversion functions used at the local facilities. Results: For tissues within ±300 XCTN of water, all facility functions produced converted RLSP values within ±6% of the values produced by the standard function and within 8% of the values from any other facility's function. For XCTNs corresponding to lung tissue, converted RLSP values differed by as great as ±8% from the standard and up to 16% from the values of other facilities. For XCTNs corresponding to low-density immobilization foam, the maximum to minimum values differed by as much as 40%. Conclusions: The new method greatly simplifies determination of the conversion function, reduces ambiguity, and in the future could promote

  7. Comparison of x ray computed tomography number to proton relative linear stopping power conversion functions using a standard phantom1

    PubMed Central

    Moyers, M. F.

    2014-01-01

    Purpose: Adequate evaluation of the results from multi-institutional trials involving light ion beam treatments requires consideration of the planning margins applied to both targets and organs at risk. A major uncertainty that affects the size of these margins is the conversion of x ray computed tomography numbers (XCTNs) to relative linear stopping powers (RLSPs). Various facilities engaged in multi-institutional clinical trials involving proton beams have been applying significantly different margins in their patient planning. This study was performed to determine the variance in the conversion functions used at proton facilities in the U.S.A. wishing to participate in National Cancer Institute sponsored clinical trials. Methods: A simplified method of determining the conversion function was developed using a standard phantom containing only water and aluminum. The new method was based on the premise that all scanners have their XCTNs for air and water calibrated daily to constant values but that the XCTNs for high density/high atomic number materials are variable with different scanning conditions. The standard phantom was taken to 10 different proton facilities and scanned with the local protocols resulting in 14 derived conversion functions which were compared to the conversion functions used at the local facilities. Results: For tissues within ±300 XCTN of water, all facility functions produced converted RLSP values within ±6% of the values produced by the standard function and within 8% of the values from any other facility's function. For XCTNs corresponding to lung tissue, converted RLSP values differed by as great as ±8% from the standard and up to 16% from the values of other facilities. For XCTNs corresponding to low-density immobilization foam, the maximum to minimum values differed by as much as 40%. Conclusions: The new method greatly simplifies determination of the conversion function, reduces ambiguity, and in the future could promote

  8. Radiation effects on optical and structural properties of GG17 Glasses induced by 170 keV electrons and protons

    NASA Astrophysics Data System (ADS)

    Wang, Qingyan; Geng, Hongbin; Sun, Chengyue; Li, Xingji; Zhao, Haifa; Liu, Weilong; Xiao, Jingdong; Hu, Zhaochu

    2016-01-01

    The effects of 170 keV electron and proton irradiation are investigated on the optical property and the structure of GG17-type borosilicate glasses for the purpose of assessing the suitability of this material for the rubidium lamp envelope, based on GEANT4 simulating calculation, using electron paramagnetic resonance and Fourier transform infrared spectra and optical-transmittance measurements. The Micro-mechanisms on damage of GG17 Glasses are clarified for electron and proton, respectively. For the electron with the energy of 170 keV, defect creation is due to ionization energy losses and the center is mainly boron oxygen hole center (BOHC) formed by one hole trapped on a bridge oxygen structure with [BO4]-. As a result the number of BOHCs grows as the electron fluence increases. However, for the proton with the energy of 170 keV, the creation of structural defects dominates by means of debonding as a result of an atom having been kicked off the structural chain (displacement effect). This leads to the intensive generation of silicon oxygen hole centers, as well as BOHCs, by the holes trapped on non-bridge oxygen.

  9. Optimized Structures and Proton Affinities of Fluorinated Dimethyl Ethers: An Ab Initio Study

    NASA Technical Reports Server (NTRS)

    Orgel, Victoria B.; Ball, David W.; Zehe, Michael J.

    1996-01-01

    Ab initio methods have been used to investigate the proton affinity and the geometry changes upon protonation for the molecules (CH3)2O, (CH2F)2O, (CHF2)2O, and (CF3)2O. Geometry optimizations were performed at the MP2/3-2 I G level, and the resulting geometries were used for single-point energy MP2/6-31G calculations. The proton affinity calculated for (CH3)2O was 7 Kjoule/mole from the experimental value, within the desired variance of +/- 8Kjoule/mole for G2 theory, suggesting that the methodology used in this study is adequate for energy difference considerations. For (CF3)20, the calculated proton affinity of 602 Kjoule/mole suggests that perfluorinated ether molecules do not act as Lewis bases under normal circumstances; e.g. degradation of commercial lubricants in tribological applications.

  10. Controlling the conductivity and stability of azoles: Proton and hydroxide exchange functionalities

    NASA Astrophysics Data System (ADS)

    Chaloux, Brian Leonard

    For low temperature hydrogen fuel cells to achieve widespread adoption in transport applications, it is necessary to both decrease their cost and improve the range of environmental conditions under which they effectively operate. These problems can be addressed, respectively, by either switching the catalyst from platinum to a less expensive metal, or by reducing the polymer exchange membrane's reliance upon water for proton conduction. This work focuses on understanding the chemistry and physics that limit cation stability in alkaline environments and that enable high proton conductivity in anhydrous polymer exchange membranes. Polystyrenic 1H-azoles (including 1H-tetrazole, 1H-1,2,3-triazole, and 1H-imidazoline) were synthesized to investigate whether pKa and pKb of an amophoteric, proton-conductive group have a systematic effect on anhydrous proton conductivity. It was discovered that the 1H-tetrazole (PS-Tet) exhibited distinct phase separation not seen in its carboxylic acid analog (PSHA) or reported for other 1 H-azole--containing homopolymers in literature. The resulting microstructured polymer, hypothesized to be the result of regions of high and low clustering of azoles, analogous to the multiplet-cluster model of ionomer microstructure, resulted in proton conductivity coupled with simultaneous rubbery behavior of the polymer well above its glass transition (Tg). Phase separation was similarly observed in PS-Tri and PS-ImH2 (the triazole- and imidazoline-containing polymers); soft phases with similar Tgs and hard phases with varying Tgs lend support to this hypothesis of aggregation-driven phase separation. Electrode polarization exhibited in the impedance spectra of PS-Tet and PS-HA was modeled to determine the extent of proton dissociation in undoped 1H-tetrazoles and carboxylic acids. Dry polymers (0% relative humidity) retained ~1% by weight residual water, which was observed to act as the proton acceptor in both cases. Despite doping by residual water

  11. Track structure model for damage to mammalian cell cultures during solar proton events

    NASA Technical Reports Server (NTRS)

    Cucinotta, F. A.; Wilson, J. W.; Townsend, L. W.; Shinn, J. L.; Katz, R.

    1992-01-01

    Solar proton events (SPEs) occur infrequently and unpredictably, thus representing a potential hazard to interplanetary space missions. Biological damage from SPEs will be produced principally through secondary electron production in tissue, including important contributions due to delta rays from nuclear reaction products. We review methods for estimating the biological effectiveness of SPEs using a high energy proton model and the parametric cellular track model. Results of the model are presented for several of the historically largest flares using typical levels and body shielding.

  12. Multifactorial Resistance of Bacillus subtilis Spores to High-Energy Proton Radiation: Role of Spore Structural Components and the Homologous Recombination and Non-Homologous End Joining DNA Repair Pathways

    PubMed Central

    Reitz, Günther; Li, Zuofeng; Klein, Stuart; Nicholson, Wayne L.

    2012-01-01

    Abstract The space environment contains high-energy charged particles (e.g., protons, neutrons, electrons, α-particles, heavy ions) emitted by the Sun and galactic sources or trapped in the radiation belts. Protons constitute the majority (87%) of high-energy charged particles. Spores of Bacillus species are one of the model systems used for astro- and radiobiological studies. In this study, spores of different Bacillus subtilis strains were used to study the effects of high energetic proton irradiation on spore survival. Spores of the wild-type B. subtilis strain [mutants deficient in the homologous recombination (HR) and non-homologous end joining (NHEJ) DNA repair pathways and mutants deficient in various spore structural components such as dipicolinic acid (DPA), α/β-type small, acid-soluble spore protein (SASP) formation, spore coats, pigmentation, or spore core water content] were irradiated as air-dried multilayers on spacecraft-qualified aluminum coupons with 218 MeV protons [with a linear energy transfer (LET) of 0.4 keV/μm] to various final doses up to 2500 Gy. Spores deficient in NHEJ- and HR-mediated DNA repair were significantly more sensitive to proton radiation than wild-type spores, indicating that both HR and NHEJ DNA repair pathways are needed for spore survival. Spores lacking DPA, α/β-type SASP, or with increased core water content were also significantly more sensitive to proton radiation, whereas the resistance of spores lacking pigmentation or spore coats was essentially identical to that of the wild-type spores. Our results indicate that α/β-type SASP, core water content, and DPA play an important role in spore resistance to high-energy proton irradiation, suggesting their essential function as radioprotectants of the spore interior. Key Words: Bacillus—Spores—DNA repair—Protection—High-energy proton radiation. Astrobiology 12, 1069–1077. PMID:23088412

  13. Francis M. Pipkin Award Talk: Proton structure from laser spectroscopy of muonic hydrogen

    NASA Astrophysics Data System (ADS)

    Pohl, Randolf

    2013-04-01

    Muonic hydrogen (μp) is the bound state of a proton and a negative muon. The large muon mass results in a small Bohr radius of the muonic hydrogen atom which in turn causes a dramatically increased sensitivity of the energy levels in μp to the finite size of the proton's charge and magnetisation distributions. The discovery of long-lived μp atoms in the metastable 2S state [1] enabled us to perform a measurement of the 2S-2P energy splitting (Lamb shift) in muonic hydrogen for the first time [2]. The proton radius we obtained is ten times more accurate, but 7 σ away from the current PDG value. This so-called ``proton radius puzzle'' has caused considerable activity, but no clear solution has been found yet [3]. A second measurement in μp [4] confirms the proton radius obtained in [1], and a combination of both measurements reveals the 2S hyperfine splitting of the μp atom which is sensitive to the magnetic properties of the proton [4].[4pt] [1] R. Pohl et al., Phys. Rev. Lett. 97, 193402 (2006).[0pt] [2] R. Pohl et al. (CREMA coll.), Nature 466, 213 (2010).[0pt] [3] R. Pohl, R. Gilman, G.A. Miller, K. Pachucki, arXiv 1301.0905.[0pt] [4] A. Antognini et al. (CREMA coll.), Science (2013), DOI:10.1126/science.1230016

  14. Possibilities of studying the structure of halo nuclei in reactions of quasifree proton scattering at low energies

    SciTech Connect

    Zuyev, S. V. Kasparov, A. A.; Konobeevski, E. S.

    2015-07-15

    The possibility of experimentally studying the structure of halo nuclei in reactions induced by quasifree proton scattering on clusters of these nuclei is considered. Quasifree proton scattering on {sup 6}He, {sup 4}He, {sup 4}n, {sup 2}n, and n clusters in inverse kinematics is considered for the example of the {sup 8}He nucleus. Angular and energy distributions of secondaries are obtained for various representations of the cluster structure of the {sup 8}He nucleus. It is clearly shown that, in the angular and energy distributions of secondaries, one can single out regions that receive dominant contributions from reactions on specific clusters and which correspond to concrete cluster configurations of halo nuclei. Possible relevant experiments are proposed.

  15. Synthesis of an extra-large molecular sieve using proton sponges as organic structure-directing agents

    PubMed Central

    Martínez-Franco, Raquel; Moliner, Manuel; Yun, Yifeng; Sun, Junliang; Wan, Wei; Zou, Xiaodong; Corma, Avelino

    2013-01-01

    The synthesis of crystalline microporous materials containing large pores is in high demand by industry, especially for the use of these materials as catalysts in chemical processes involving bulky molecules. An extra-large–pore silicoaluminophosphate with 16-ring openings, ITQ-51, has been synthesized by the use of bulky aromatic proton sponges as organic structure-directing agents. Proton sponges show exceptional properties for directing extra-large zeolites because of their unusually high basicity combined with their large size and rigidity. This extra-large–pore material is stable after calcination, being one of the very few examples of hydrothermally stable molecular sieves containing extra-large pores. The structure of ITQ-51 was solved from submicrometer-sized crystals using the rotation electron diffraction method. Finally, several hypothetical zeolites related to ITQ-51 have been proposed. PMID:23431186

  16. Development of embedded Mach-Zehnder optical waveguide structures in polydimethylsiloxane thin films by proton beam writing

    NASA Astrophysics Data System (ADS)

    Kada, W.; Miura, K.; Kato, H.; Saruya, R.; Kubota, A.; Satoh, T.; Koka, M.; Ishii, Y.; Kamiya, T.; Nishikawa, H.; Hanaizumi, O.

    2015-04-01

    A focused 750 keV proton microbeam was used to fabricate an embedded Mach-Zehnder (MZ) optical waveguide in a polydimethylsiloxane (PDMS) film for interferometer application. The sample position was precisely controlled by a mechanical stage together with scanning microbeam to form an embedded MZ waveguide structure within an area of 0.3 mm × 40 mm. The MZ waveguides with core size of 8 μm was successfully embedded in PDMS film at a depth of 18 μm by 750 keV proton microbeam with fluences from 10 to 100 nC/mm2. The MZ waveguides were coupled with an IR fiber-laser with a center wavelength of 1550 nm and evaluated by using the transmitted intensity images from an IR vidicon camera. The results indicate that the embedded MZ waveguide structure in PDMS achieved single spot light propagation, which is necessary for building optical switching circuits based on polymer MZ waveguides.

  17. Molecular structure and protonation trends in 6-methoxy- and 8-methoxy-2,4,5-tris(dimethylamino)quinolines

    NASA Astrophysics Data System (ADS)

    Dyablo, O. V.; Pozharskii, A. F.; Shmoilova, E. A.; Ozeryanskii, V. A.; Fedik, N. S.; Suponitsky, K. Yu.

    2016-03-01

    Molecular structure and protonation trends of 6-methoxy- 7 and 8-methoxy- 8 derivatives of 2,4,5-tris(dimethylamino)quinoline were studied using X-ray measurements, NMR spectra and theoretical calculations. It has been found that while 8 in the solid state forms protic salts of a quinolinium type, its isomer 7 behaves as a typical proton sponge giving the anilinium cation with a proton chelated by peri-NMe2 groups. In solution, both compounds are simultaneously monoprotonated at two possible centers but again a tendency of 7 to form anilinium cation is much higher if compared to 8. It has been also shown that basicity of 7 is the largest among all known derivatives of 4,5-bis(dimethylamino)quinoline and even slightly exceeds that of 1,8-bis(dimethylamino)naphthalene (parent proton sponge). This was attributed to the "buttressing effect" exhibited by the 6-MeO group. Stable double salts of 7 with picrate and perchlorate anions unprecedented for azines with conjugated aza and NMe2 groups were obtained and thoroughly studied.

  18. The structure and function of presynaptic endosomes

    SciTech Connect

    Jähne, Sebastian; Rizzoli, Silvio O.; Helm, Martin S.

    2015-07-15

    The function of endosomes and of endosome-like structures in the presynaptic compartment is still controversial. This is in part due to the absence of a consensus on definitions and markers for these compartments. Synaptic endosomes are sometimes seen as stable organelles, permanently present in the synapse. Alternatively, they are seen as short-lived intermediates in synaptic vesicle recycling, arising from the endocytosis of large vesicles from the plasma membrane, or from homotypic fusion of small vesicles. In addition, the potential function of the endosome is largely unknown in the synapse. Some groups have proposed that the endosome is involved in the sorting of synaptic vesicle proteins, albeit others have produced data that deny this possibility. In this review, we present the existing evidence for synaptic endosomes, we discuss their potential functions, and we highlight frequent technical pitfalls in the analysis of this elusive compartment. We also sketch a roadmap to definitely determine the role of synaptic endosomes for the synaptic vesicle cycle. Finally, we propose a common definition of synaptic endosome-like structures.

  19. Autotaxin: structure-function and signaling

    PubMed Central

    Perrakis, Anastassis; Moolenaar, Wouter H.

    2014-01-01

    Autotaxin (ATX), or ecto-nucleotide pyrophosphatase/phosphodiesterase-2, is a secreted lysophospholipase D (lysoPLD) that hydrolyzes extracellular lysophospholipids into the lipid mediator lysophosphatidic acid (LPA), a ligand for specific G protein-coupled receptors. ATX-LPA signaling is essential for development and has been implicated in a great diversity of (patho)physiological processes, ranging from lymphocyte homing to tumor progression. Structural and functional studies have revealed what makes ATX a unique lysoPLD, and how secreted ATX binds to its target cells. The ATX catalytic domain shows a characteristic bimetallic active site followed by a shallow binding groove that can accommodate nucleotides as well as the glycerol moiety of lysophospholipids, and by a deep lipid-binding pocket. In addition, the catalytic domain has an open tunnel of unknown function adjacent to the active site. Here, we discuss our current understanding of ATX structure-function relationships and signaling mechanisms, and how ATX isoforms use distinct mechanisms to target LPA production to the plasma membrane, notably binding to integrins and heparan sulfate proteoglycans. We also briefly discuss the development of drug-like inhibitors of ATX. PMID:24548887

  20. Structural and functional brain imaging in schizophrenia.

    PubMed Central

    Cleghorn, J M; Zipursky, R B; List, S J

    1991-01-01

    We present an evaluation of the contribution of structural and functional brain imaging to our understanding of schizophrenia. Methodological influences on the validity of the data generated by these new technologies include problems with measurement and clinical and anatomic heterogeneity. These considerations greatly affect the interpretation of the data generated by these technologies. Work in these fields to date, however, has produced strong evidence which suggests that schizophrenia is a disease which involves abnormalities in the structure and function of many brain areas. Structural brain imaging studies of schizophrenia using computed tomography (CT) and magnetic resonance imaging (MRI) are reviewed and their contribution to current theories of the pathogenesis of schizophrenia are discussed. Positron emission tomography (PET) studies of brain metabolic activity and dopamine receptor binding in schizophrenia are summarized and the critical questions raised by these studies are outlined. Future studies in these fields have the potential to yield critical insights into the pathophysiology of schizophrenia; new directions for studies of schizophrenia using these technologies are identified. PMID:1911736

  1. Proton Therapy

    MedlinePlus

    ... nucleus is surrounded by electrons. In proton therapy, beams of fast-moving protons are used to destroy ... atoms to release proton, neutron, and helium ion beams. In this highly specialized form of radiosurgery , proton ...

  2. Characterization of the microbunch time structure of proton pencil beams at a clinical treatment facility.

    PubMed

    Petzoldt, J; Roemer, K E; Enghardt, W; Fiedler, F; Golnik, C; Hueso-González, F; Helmbrecht, S; Kormoll, T; Rohling, H; Smeets, J; Werner, T; Pausch, G

    2016-03-21

    Proton therapy is an advantageous treatment modality compared to conventional radiotherapy. In contrast to photons, charged particles have a finite range and can thus spare organs at risk. Additionally, the increased ionization density in the so-called Bragg peak close to the particle range can be utilized for maximum dose deposition in the tumour volume. Unfortunately, the accuracy of the therapy can be affected by range uncertainties, which have to be covered by additional safety margins around the treatment volume. A real-time range and dose verification is therefore highly desired and would be key to exploit the major advantages of proton therapy. Prompt gamma rays, produced in nuclear reactions between projectile and target nuclei, can be used to measure the proton's range. The prompt gamma-ray timing (PGT) method aims at obtaining this information by determining the gamma-ray emission time along the proton path using a conventional time-of-flight detector setup. First tests at a clinical accelerator have shown the feasibility to observe range shifts of about 5 mm at clinically relevant doses. However, PGT spectra are smeared out by the bunch time spread. Additionally, accelerator related proton bunch drifts against the radio frequency have been detected, preventing a potential range verification. At OncoRay, first experiments using a proton bunch monitor (PBM) at a clinical pencil beam have been conducted. Elastic proton scattering at a hydrogen-containing foil could be utilized to create a coincident proton-proton signal in two identical PBMs. The selection of coincident events helped to suppress uncorrelated background. The PBM setup was used as time reference for a PGT detector to correct for potential bunch drifts. Furthermore, the corrected PGT data were used to image an inhomogeneous phantom. In a further systematic measurement campaign, the bunch time spread and the proton transmission rate were measured for several beam energies between 69 and 225 Me

  3. Combining density functional theory (DFT) and collision cross-section (CCS) calculations to analyze the gas-phase behaviour of small molecules and their protonation site isomers.

    PubMed

    Boschmans, Jasper; Jacobs, Sam; Williams, Jonathan P; Palmer, Martin; Richardson, Keith; Giles, Kevin; Lapthorn, Cris; Herrebout, Wouter A; Lemière, Filip; Sobott, Frank

    2016-06-20

    Electrospray ion mobility-mass spectrometry (IM-MS) data show that for some small molecules, two (or even more) ions with identical sum formula and mass, but distinct drift times are observed. In spite of showing their own unique and characteristic fragmentation spectra in MS/MS, no configurational or constitutional isomers are found to be present in solution. Instead the observation and separation of such ions appears to be inherent to their gas-phase behaviour during ion mobility experiments. The origin of multiple drift times is thought to be the result of protonation site isomers ('protomers'). Although some important properties of protomers have been highlighted by other studies, correlating the experimental collision cross-sections (CCSs) with calculated values has proven to be a major difficulty. As a model, this study uses the pharmaceutical compound melphalan and a number of related molecules with alternative (gas-phase) protonation sites. Our study combines density functional theory (DFT) calculations with modified MobCal methods (e.g. nitrogen-based Trajectory Method algorithm) for the calculation of theoretical CCS values. Calculated structures can be linked to experimentally observed signals, and a strong correlation is found between the difference of the calculated dipole moments of the protomer pairs and their experimental CCS separation. PMID:27264846

  4. Simplified Solar Modulation Model of Inner Trapped Belt Proton Flux As a Function of Atmospheric Density

    NASA Technical Reports Server (NTRS)

    Wilson, Thomas L.; Lodhi, M. A. K.; Diaz, Abel B.

    2005-01-01

    No simple algorithm seems to exist for calculating proton fluxes and lifetimes in the Earth's inner, trapped radiation belt throughout the solar cycle. Most models of the inner trapped belt in use depend upon AP8 which only describes the radiation environment at solar maximum and solar minimum in Cycle 20. One exception is NOAAPRO which incorporates flight data from the TIROS/NOAA polar orbiting spacecraft. The present study discloses yet another, simple formulation for approximating proton fluxes at any time in a given solar cycle, in particular between solar maximum and solar minimum. It is derived from AP8 using a regression algorithm technique from nuclear physics. From flux and its time integral fluence, one can then approximate dose rate and its time integral dose. It has already been published in this journal that the absorbed dose rate, D, in the trapped belts exhibits a power law relationship, D = A(rho)(sup -n), where A is a constant, rho is the atmospheric density, and the index n is weakly dependent upon shielding. However, that method does not work for flux and fluence. Instead, we extend this idea by showing that the power law approximation for flux J is actually bivariant in energy E as well as density rho. The resulting relation is J(E,rho)approx.(sum of)A(E(sup n))rho(sup -n), with A itself a power law in E. This provides another method for calculating approximate proton flux and lifetime at any time in the solar cycle. These in turn can be used to predict the associated dose and dose rate.

  5. Nuclear excitation functions from 40 to 200 MeV proton irradiation of terbium

    NASA Astrophysics Data System (ADS)

    Engle, Jonathan W.; Mashnik, Stepan G.; Parker, Lauren A.; Jackman, Kevin R.; Bitteker, Leo J.; Ullmann, John L.; Gulley, Mark S.; Pillai, Chandra; John, Kevin D.; Birnbaum, Eva R.; Nortier, Francois M.

    2016-01-01

    Nuclear formation cross sections are reported for 26 radionuclides, measured with 40-200 MeV proton irradiations of terbium foils. These data provide the basis for the production of medically relevant radionuclides (e.g., 152Tb, 155Tb, 155Eu, and 156Eu) and 153Gd, a potential source used in ongoing efforts to characterize stellar nucleosynthesis routes. Computational predictions from the ALICE2011, CEM03.03, Bertini, and INCL + ABLA codes are compared with newly measured data to contribute to the ongoing process of code development, and yields are calculated for selected radionuclides using measured data.

  6. Connexinopathies: a structural and functional glimpse.

    PubMed

    García, Isaac E; Prado, Pavel; Pupo, Amaury; Jara, Oscar; Rojas-Gómez, Diana; Mujica, Paula; Flores-Muñoz, Carolina; González-Casanova, Jorge; Soto-Riveros, Carolina; Pinto, Bernardo I; Retamal, Mauricio A; González, Carlos; Martínez, Agustín D

    2016-01-01

    Mutations in human connexin (Cx) genes have been related to diseases, which we termed connexinopathies. Such hereditary disorders include nonsyndromic or syndromic deafness (Cx26, Cx30), Charcot Marie Tooth disease (Cx32), occulodentodigital dysplasia and cardiopathies (Cx43), and cataracts (Cx46, Cx50). Despite the clinical phenotypes of connexinopathies have been well documented, their pathogenic molecular determinants remain elusive. The purpose of this work is to identify common/uncommon patterns in channels function among Cx mutations linked to human diseases. To this end, we compiled and discussed the effect of mutations associated to Cx26, Cx32, Cx43, and Cx50 over gap junction channels and hemichannels, highlighting the function of the structural channel domains in which mutations are located and their possible role affecting oligomerization, gating and perm/selectivity processes. PMID:27228968

  7. Structure, function, and genetics of lipoprotein (a).

    PubMed

    Schmidt, Konrad; Noureen, Asma; Kronenberg, Florian; Utermann, Gerd

    2016-08-01

    Lipoprotein (a) [Lp(a)] has attracted the interest of researchers and physicians due to its intriguing properties, including an intragenic multiallelic copy number variation in the LPA gene and the strong association with coronary heart disease (CHD). This review summarizes present knowledge of the structure, function, and genetics of Lp(a) with emphasis on the molecular and population genetics of the Lp(a)/LPA trait, as well as aspects of genetic epidemiology. It highlights the role of genetics in establishing Lp(a) as a risk factor for CHD, but also discusses uncertainties, controversies, and lack of knowledge on several aspects of the genetic Lp(a) trait, not least its function. PMID:27074913

  8. Electronic structure of oxygen functionalized graphene nanoribbons

    NASA Astrophysics Data System (ADS)

    Simbeck, Adam; Gu, Deyang; Kharche, Neerav; Nayak, Saroj

    2013-03-01

    We investigate the electronic and magnetic properties of armchair graphene nanoribbons whose edges are passivated by oxygen. Using a first-principles density functional approach and the many-body GW method we find that oxygen-passivation results in a rich geometrical environment which in turn determines the electronic and magnetic properties of the ribbon. For planar systems we report magnetic ground states whose electronic structure depends upon the magnetic coupling between edges. For non-planar ribbons we report a nonmagnetic ground state with a band gap that decreases as a function of increasing ribbon width. Our results will be discussed in light of previous experimental and computational studies. Interconnect Focus Center (MARCO program), State of New York, NSF IGERT program, Grant no. 0333314, and computing resources of the Computationial Center for Nanotechnology Innovation (CCNI), RPI

  9. Structure-function correlations in tyrosinases.

    PubMed

    Kanteev, Margarita; Goldfeder, Mor; Fishman, Ayelet

    2015-09-01

    Tyrosinases are metalloenzymes belonging to the type-3 copper protein family which contain two copper ions in the active site. They are found in various prokaryotes as well as in plants, fungi, arthropods, and mammals and are responsible for pigmentation, wound healing, radiation protection, and primary immune response. Tyrosinases perform two sequential enzymatic reactions: hydroxylation of monophenols and oxidation of diphenols to form quinones which polymerize spontaneously to melanin. Two other members of this family are catechol oxidases, which are prevalent mainly in plants and perform only the second oxidation step, and hemocyanins, which lack enzymatic activity and are oxygen carriers. In the last decade, several structures of plant and bacterial tyrosinases were determined, some with substrates or inhibitors, highlighting features and residues which are important for copper uptake and catalysis. This review summarizes the updated information on structure-function correlations in tyrosinases along with comparison to other type-3 copper proteins. PMID:26104241

  10. BK channel activation: structural and functional insights

    PubMed Central

    Lee, Urvi S.; Cui, Jianmin

    2010-01-01

    The voltage and Ca2+ activated K+ (BK) channels are involved in the regulation of neurotransmitter release and neuronal excitability. Structurally, BK channels are homologous to voltage- and ligand-gated K+ channels, having a voltage sensor and pore as the membrane-spanning domain and a cytosolic domain containing metal binding sites. Recently published electron cryomicroscopy (cryo-EM) and X-ray crystallographic structures of the BK channel provided the first look into the assembly of these domains, corroborating the close interactions among these domains during channel gating that have been suggested by functional studies. This review discusses these latest findings and an emerging new understanding about BK channel gating and implications for diseases such as epilepsy, in which mutations in BK channel genes have been associated. PMID:20663573

  11. Local Atomic Structure of Semiconductor Alloys Using Pair Distribution Function Analysis

    SciTech Connect

    Billinge, S.J.L.; Thorpe, M.F.

    2002-06-24

    We have been taking advantage of recent experimental developments, which involve utilizing diffraction data from x-rays or neutrons out to very large wave-vectors, to obtain a detailed structural characterization of semiconductor alloys. This approach allows an accurate Pair Distribution Function (PDF) to be obtained to 20A and beyond and reveals the local structure of the alloy directly. These data can be modeled explicitly to learn about local correlations and short-range order in materials. We are combining theory, modeling and experiments to study a range of materials from semiconductors to thermoelectrics and proton conductors.

  12. Nucleon structure functions from constituent quark

    NASA Astrophysics Data System (ADS)

    Khorramian, Ali N.; Arash, Firooz

    1999-10-01

    We have used a constituent quarks model to describe the nucleon structure function, F2( χ, Q2), for a wide range of χ=[10 -6,1] and Q2 = [0.5, 5000] GeV2. We have found that although F2 rises as χ decreases, but there exists some χ0 ≤ 10 -4 - 10 -5, below which the rise of F2 subsides drastically and hence, exhibits an almost flat behavior, compatible with the latest results from HERA, at least for low Q2.

  13. Neonatal skin barrier: structure, function, and disorders.

    PubMed

    Shwayder, Tor; Akland, Tom

    2005-01-01

    The development of the human skin from intrauterine to extrauterine life is a balletic interplay of maturing layers and interlocking structures. We discuss this transition and then branch out to touch on issues of premature infant as well as neonatal skin care. Disruption of the barrier function due to toxins and development errors are expounded upon. Staph scalded skin syndrome, collodion membrane, bullous congenital ichthyosiform erythroderma, autosomal recessive ichthyosis (lamellar and congenital ichthyosiform erythroderma), and harlequin fetus are used as examples of these disruptions. Discussion of therapy with the authors' experience highlights each disease. PMID:15953139

  14. Structural and functional bases of inhibited temperament.

    PubMed

    Clauss, Jacqueline A; Seay, April L; VanDerKlok, Ross M; Avery, Suzanne N; Cao, Aize; Cowan, Ronald L; Benningfield, Margaret M; Blackford, Jennifer Urbano

    2014-12-01

    Children born with an inhibited temperament are at heightened risk for developing anxiety, depression and substance use. Inhibited temperament is believed to have a biological basis; however, little is known about the structural brain basis of this vulnerability trait. Structural MRI scans were obtained from 84 (44 inhibited, 40 uninhibited) young adults. Given previous findings of amygdala hyperactivity in inhibited individuals, groups were compared on three measures of amygdala structure. To identify novel substrates of inhibited temperament, a whole brain analysis was performed. Functional activation and connectivity were examined across both groups. Inhibited adults had larger amygdala and caudate volume and larger volume predicted greater activation to neutral faces. In addition, larger amygdala volume predicted greater connectivity with subcortical and higher order visual structures. Larger caudate volume predicted greater connectivity with the basal ganglia, and less connectivity with primary visual and auditory cortex. We propose that larger volume in these salience detection regions may result in increased activation and enhanced connectivity in response to social stimuli. Given the strong link between inhibited temperament and risk for psychiatric illness, novel therapeutics that target these brain regions and related neural circuits have the potential to reduce rates of illness in vulnerable individuals. PMID:24493850

  15. Structural and functional bases of inhibited temperament

    PubMed Central

    Clauss, Jacqueline A.; Seay, April L.; VanDerKlok, Ross M.; Avery, Suzanne N.; Cao, Aize; Cowan, Ronald L.; Benningfield, Margaret M.

    2014-01-01

    Children born with an inhibited temperament are at heightened risk for developing anxiety, depression and substance use. Inhibited temperament is believed to have a biological basis; however, little is known about the structural brain basis of this vulnerability trait. Structural MRI scans were obtained from 84 (44 inhibited, 40 uninhibited) young adults. Given previous findings of amygdala hyperactivity in inhibited individuals, groups were compared on three measures of amygdala structure. To identify novel substrates of inhibited temperament, a whole brain analysis was performed. Functional activation and connectivity were examined across both groups. Inhibited adults had larger amygdala and caudate volume and larger volume predicted greater activation to neutral faces. In addition, larger amygdala volume predicted greater connectivity with subcortical and higher order visual structures. Larger caudate volume predicted greater connectivity with the basal ganglia, and less connectivity with primary visual and auditory cortex. We propose that larger volume in these salience detection regions may result in increased activation and enhanced connectivity in response to social stimuli. Given the strong link between inhibited temperament and risk for psychiatric illness, novel therapeutics that target these brain regions and related neural circuits have the potential to reduce rates of illness in vulnerable individuals. PMID:24493850

  16. Structure, function and regulation of pyruvate carboxylase.

    PubMed Central

    Jitrapakdee, S; Wallace, J C

    1999-01-01

    Pyruvate carboxylase (PC; EC 6.4.1.1), a member of the biotin-dependent enzyme family, catalyses the ATP-dependent carboxylation of pyruvate to oxaloacetate. PC has been found in a wide variety of prokaryotes and eukaryotes. In mammals, PC plays a crucial role in gluconeogenesis and lipogenesis, in the biosynthesis of neurotransmitter substances, and in glucose-induced insulin secretion by pancreatic islets. The reaction catalysed by PC and the physical properties of the enzyme have been studied extensively. Although no high-resolution three-dimensional structure has yet been determined by X-ray crystallography, structural studies of PC have been conducted by electron microscopy, by limited proteolysis, and by cloning and sequencing of genes and cDNA encoding the enzyme. Most well characterized forms of active PC consist of four identical subunits arranged in a tetrahedron-like structure. Each subunit contains three functional domains: the biotin carboxylation domain, the transcarboxylation domain and the biotin carboxyl carrier domain. Different physiological conditions, including diabetes, hyperthyroidism, genetic obesity and postnatal development, increase the level of PC expression through transcriptional and translational mechanisms, whereas insulin inhibits PC expression. Glucocorticoids, glucagon and catecholamines cause an increase in PC activity or in the rate of pyruvate carboxylation in the short term. Molecular defects of PC in humans have recently been associated with four point mutations within the structural region of the PC gene, namely Val145-->Ala, Arg451-->Cys, Ala610-->Thr and Met743-->Thr. PMID:10229653

  17. Crystal structure of acetanilide at 15 and 295 K by neutron diffraction. Lack of evidence for proton transfer along the N-H...O hydrogen bond

    SciTech Connect

    Johnson, S.W.; Eckert, J.; Barthes, M.; McMullan, R.K.; Muller, M.

    1995-11-02

    The crystal structure of acetanilide C{sub 8}H{sub 9}NO, M{sub r} = 135.17, orthorhombic, space group Pbca, Z=8, has been determined from neutron diffraction data at 15 and 295 K. The crystal data obtained are presented. This new investigation of the structure of acetanilide has been undertaken in order to assess a recent suggestion that confirmational substates in the amide proton position may be responsible for the vibrational anomalies. We found no evidence for multiple conformations or transfer along the N-H...O hydrogen bond of the amide proton at either temperature. However the intramolecular O...H6 distance from O to the nearest phenyl ring proton is unusually short and the amide proton has relatively close contacts with one of the phenyl and one of the methyl protons, which may well affect the vibrational parameters of the respective molecular groups. 44 refs., 6 figs., 5 tabs.

  18. Structure and Function of the Bi-Directional Bacterial Flagellar Motor

    PubMed Central

    Morimoto, Yusuke V.; Minamino, Tohru

    2014-01-01

    The bacterial flagellum is a locomotive organelle that propels the bacterial cell body in liquid environments. The flagellum is a supramolecular complex composed of about 30 different proteins and consists of at least three parts: a rotary motor, a universal joint, and a helical filament. The flagellar motor of Escherichia coli and Salmonella enterica is powered by an inward-directed electrochemical potential difference of protons across the cytoplasmic membrane. The flagellar motor consists of a rotor made of FliF, FliG, FliM and FliN and a dozen stators consisting of MotA and MotB. FliG, FliM and FliN also act as a molecular switch, enabling the motor to spin in both counterclockwise and clockwise directions. Each stator is anchored to the peptidoglycan layer through the C-terminal periplasmic domain of MotB and acts as a proton channel to couple the proton flow through the channel with torque generation. Highly conserved charged residues at the rotor–stator interface are required not only for torque generation but also for stator assembly around the rotor. In this review, we will summarize our current understanding of the structure and function of the proton-driven bacterial flagellar motor. PMID:24970213

  19. Measurement of the neutron F2 structure function via spectator tagging with CLAS

    SciTech Connect

    Baillie, N.; Tkachenko, S.; Zhang, J.; Bosted, P.; Bültmann, S.; Christy, M. E.; Fenker, H.; Griffioen, K. A.; Keppel, C. E.; Kuhn, S. E.; Melnitchouk, W.; Tvaskis, V.; Adhikari, K. P.; Adikaram, D.; Aghasyan, M.; Amaryan, M. J.; Anghinolfi, M.; Arrington, J.; Avakian, H.; Baghdasaryan, H.; Battaglieri, M.; Biselli, A. S.; Branford, D.; Briscoe, W. J.; Brooks, W. K.; Burkert, V. D.; Carman, D. S.; Celentano, A.; Chandavar, S.; Charles, G.; Cole, P. L.; Contalbrigo, M.; Crede, V.; D’Angelo, A.; Daniel, A.; Dashyan, N.; De Vita, R.; De Sanctis, E.; Deur, A.; Dey, B.; Djalali, C.; Dodge, G.; Domingo, J.; Doughty, D.; Dupre, R.; Dutta, D.; Ent, R.; Egiyan, H.; El Alaoui, A.; El Fassi, L.; Elouadrhiri, L.; Eugenio, P.; Fedotov, G.; Fegan, S.; Fradi, A.; Gabrielyan, M. Y.; Gevorgyan, N.; Gilfoyle, G. P.; Giovanetti, K. L.; Girod, F. X.; Gohn, W.; Golovatch, E.; Gothe, R. W.; Graham, L.; Guegan, B.; Guidal, M.; Guler, N.; Guo, L.; Hafidi, K.; Heddle, D.; Hicks, K.; Holtrop, M.; Hungerford, E.; Hyde, C. E.; Ilieva, Y.; Ireland, D. G.; Ispiryan, M.; Isupov, E. L.; Jawalkar, S. S.; Jo, H. S.; Kalantarians, N.; Khandaker, M.; Khetarpal, P.; Kim, A.; Kim, W.; King, P. M.; Klein, A.; Klein, F. J.; Klimenko, A.; Kubarovsky, V.; Kuleshov, S. V.; Kvaltine, N. D.; Livingston, K.; Lu, H. Y.; MacGregor, I. J. D.; Mao, Y.; Markov, N.; McKinnon, B.; Mineeva, T.; Morrison, B.; Moutarde, H.; Munevar, E.; Nadel-Turonski, P.; Ni, A.; Niccolai, S.; Niculescu, I.; Niculescu, G.; Osipenko, M.; Ostrovidov, A. I.; Pappalardo, L.; Park, K.; Park, S.; Pasyuk, E.; Anefalos Pereira, S.; Pisano, S.; Pozdniakov, S.; Price, J. W.; Procureur, S.; Prok, Y.; Protopopescu, D.; Raue, B. A.; Ricco, G.; Rimal, D.; Ripani, M.; Rosner, G.; Rossi, P.; Sabatié, F.; Saini, M. S.; Salgado, C.; Schott, D.; Schumacher, R. A.; Seder, E.; Sharabian, Y. G.; Sober, D. I.; Sokhan, D.; Stepanyan, S.; Stepanyan, S. S.; Stoler, P.; Strauch, S.; Taiuti, M.; Tang, W.; Ungaro, M.; Vineyard, M. F.; Voutier, E.; Watts, D. P.; Weinstein, L. B.; Weygand, D. P.; Wood, M. H.; Zana, L.; Zhao, B.

    2012-04-01

    We report on the first measurement of the F2 structure function of the neutron from semi-inclusive scattering of electrons from deuterium, with low-momentum protons detected in the backward hemisphere. Restricting the momentum of the spectator protons to ≈< 100 MeV and their angles to ≈> 100 degrees relative to the momentum transfer allows an interpretation of the process in terms of scattering from nearly on-shell neutrons. The F2n data collected cover the nucleon resonance and deep-inelastic regions over a wide range of x for 0.65 < Q2 < 4.52 GeV2, with uncertainties from nuclear corrections estimated to be less than a few percent. These measurements provide the first determination of the neutron to proton structure function ratio F2n/F2p at 0.2 ≈< x ≈< 0.8, essentially free of nuclear corrections.

  20. Measurement of the neutron F2 structure function via spectator tagging with CLAS

    DOE PAGESBeta

    Baillie, N.; Tkachenko, S.; Zhang, J.; Bosted, P.; Bültmann, S.; Christy, M. E.; Fenker, H.; Griffioen, K. A.; Keppel, C. E.; Kuhn, S. E.; et al

    2012-04-01

    We report on the first measurement of the F2 structure function of the neutron from semi-inclusive scattering of electrons from deuterium, with low-momentum protons detected in the backward hemisphere. Restricting the momentum of the spectator protons to ≈< 100 MeV and their angles to ≈> 100 degrees relative to the momentum transfer allows an interpretation of the process in terms of scattering from nearly on-shell neutrons. The F2n data collected cover the nucleon resonance and deep-inelastic regions over a wide range of x for 0.65 < Q2 < 4.52 GeV2, with uncertainties from nuclear corrections estimated to be less thanmore » a few percent. These measurements provide the first determination of the neutron to proton structure function ratio F2n/F2p at 0.2 ≈< x ≈< 0.8, essentially free of nuclear corrections.« less

  1. Pion structure function from leading neutron electroproduction and SU(2) flavor asymmetry

    DOE PAGESBeta

    McKenney, Joshua R.; Sato, Nobuo; Melnitchouk, Wally; Ji, Chueng-Ryong

    2016-03-07

    In this paper, we examine the efficacy of pion exchange models to simultaneously describe leading neutron electroproduction at HERA and themore » $$\\bar{d}-\\bar{u}$$ flavor asymmetry in the proton. A detailed $$\\chi^2$$ analysis of the ZEUS and H1 cross sections, when combined with constraints on the pion flux from Drell-Yan data, allows regions of applicability of one-pion exchange to be delineated. The analysis disfavors several models of the pion flux used in the literature, and yields an improved extraction of the pion structure function and its uncertainties at parton momentum fractions in the pion of $$4 \\times 10^{-4} \\lesssim x_\\pi \\lesssim 0.05$$ at a scale of $Q^2$=10 GeV$^2$. Also, we provide estimates for leading proton structure functions in upcoming tagged deep-inelastic scattering experiments on the deuteron with forward protons, based on the fit results, at Jefferson Lab.« less

  2. Crystallographic and Computational Analysis of the Barrel Part of the PsbO Protein of Photosystem II: Carboxylate-Water Clusters as Putative Proton Transfer Relays and Structural Switches.

    PubMed

    Bommer, Martin; Bondar, Ana-Nicoleta; Zouni, Athina; Dobbek, Holger; Dau, Holger

    2016-08-23

    In all organisms that employ oxygenic photosynthesis, the membrane-extrinsic PsbO protein is a functionally important component of photosystem II. To study the previously proposed proton antenna function of carboxylate clusters at the protein-water interface, we combined crystallography and simulations of a truncated cyanobacterial (Thermosynechococcus elongatus) PsbO without peripheral loops. We expressed the PsbO β-barrel heterologously and determined crystal structures at resolutions of 1.15-1.5 Å at 100 K at various pH values and at 297 K and pH 6. (1) Approximately half of the 177 surface waters identified at 100 K are resolved at 297 K, suggesting significant occupancy of specific water sites at room temperature, and loss of resolvable occupancy for other sites. (2) Within a loop region specific to cyanobacterial PsbO, three residues and four waters coordinating a calcium ion are well ordered even at 297 K; the ligation differs for manganese. (3) The crystal structures show water-carboxylate clusters that could facilitate fast Grotthus-type proton transfer along the protein surface and/or store protons. (4) Two carboxylate side chains, which are part of a structural motif interrupting two β-strands and connecting PsbO to photosystem II, are within hydrogen bonding distance at pH 6 (100 K). Simulations indicate coupling between protein structure and carboxylate protonation. The crystal structure determined at 100 K and pH 10 indicates broken hydrogen bonding between the carboxylates and local structural change. At pH 6 and 297 K, both conformations were present in the crystal, suggesting conformational dynamics in the functionally relevant pH regime. Taken together, crystallography and molecular dynamics underline a possible mechanism for pH-dependent structural switching. PMID:27454911

  3. Expression and functioning of retinal-based proton pumps in a saltern crystallizer brine.

    PubMed

    Oren, Aharon; Abu-Ghosh, Said; Argov, Tal; Kara-Ivanov, Eliahu; Shitrit, Dror; Volpert, Adi; Horwitz, Rael

    2016-01-01

    We examined the presence of bacteriorhodopsin and other retinal protein pigments in the microbial community of the saltern crystallizer ponds in Eilat, Israel, and assessed the effect of the retinal-based proton pumps on the metabolic activity. The biota of the hypersaline (~309 g salts l(-1)) brine consisted of ~2200 β-carotene-rich Dunaliella cells and ~3.5 × 10(7) prokaryotes ml(-1), most of which were flat, square or rectangular Haloquadratum-like archaea. No indications were obtained for massive presence of Salinibacter. We estimated a concentration of bacteriorhodopsin and bacteriorhodopsin-like pigments of 3.6 nmol l(-1). When illuminated, the community respiration activity of the brine samples in which oxygenic photosynthesis was inhibited by 3-(3-4-dichlorophenyl)-1,1-dimethylurea, decreased by 40-43 %. This effect was interpreted to be the result of competition between two energy yielding systems: the bacteriorhodopsin proton pump and the respiratory chain. The results presented have important implications for the interpretation of many published data on photosynthetic and respiratory activities in hypersaline environments. PMID:26507954

  4. Characterization of the microbunch time structure of proton pencil beams at a clinical treatment facility

    NASA Astrophysics Data System (ADS)

    Petzoldt, J.; Roemer, K. E.; Enghardt, W.; Fiedler, F.; Golnik, C.; Hueso-González, F.; Helmbrecht, S.; Kormoll, T.; Rohling, H.; Smeets, J.; Werner, T.; Pausch, G.

    2016-03-01

    Proton therapy is an advantageous treatment modality compared to conventional radiotherapy. In contrast to photons, charged particles have a finite range and can thus spare organs at risk. Additionally, the increased ionization density in the so-called Bragg peak close to the particle range can be utilized for maximum dose deposition in the tumour volume. Unfortunately, the accuracy of the therapy can be affected by range uncertainties, which have to be covered by additional safety margins around the treatment volume. A real-time range and dose verification is therefore highly desired and would be key to exploit the major advantages of proton therapy. Prompt gamma rays, produced in nuclear reactions between projectile and target nuclei, can be used to measure the proton’s range. The prompt gamma-ray timing (PGT) method aims at obtaining this information by determining the gamma-ray emission time along the proton path using a conventional time-of-flight detector setup. First tests at a clinical accelerator have shown the feasibility to observe range shifts of about 5 mm at clinically relevant doses. However, PGT spectra are smeared out by the bunch time spread. Additionally, accelerator related proton bunch drifts against the radio frequency have been detected, preventing a potential range verification. At OncoRay, first experiments using a proton bunch monitor (PBM) at a clinical pencil beam have been conducted. Elastic proton scattering at a hydrogen-containing foil could be utilized to create a coincident proton-proton signal in two identical PBMs. The selection of coincident events helped to suppress uncorrelated background. The PBM setup was used as time reference for a PGT detector to correct for potential bunch drifts. Furthermore, the corrected PGT data were used to image an inhomogeneous phantom. In a further systematic measurement campaign, the bunch time spread and the proton transmission rate were measured for several beam energies between 69 and 225

  5. Structure, expression and functions of MTA genes.

    PubMed

    Kumar, Rakesh; Wang, Rui-An

    2016-05-15

    Metastatic associated proteins (MTA) are integrators of upstream regulatory signals with the ability to act as master coregulators for modifying gene transcriptional activity. The MTA family includes three genes and multiple alternatively spliced variants. The MTA proteins neither have their own enzymatic activity nor have been shown to directly interact with DNA. However, MTA proteins interact with a variety of chromatin remodeling factors and complexes with enzymatic activities for modulating the plasticity of nucleosomes, leading to the repression or derepression of target genes or other extra-nuclear and nucleosome remodeling and histone deacetylase (NuRD)-complex independent activities. The functions of MTA family members are driven by the steady state levels and subcellular localization of MTA proteins, the dynamic nature of modifying signals and enzymes, the structural features and post-translational modification of protein domains, interactions with binding proteins, and the nature of the engaged and resulting features of nucleosomes in the proximity of target genes. In general, MTA1 and MTA2 are the most upregulated genes in human cancer and correlate well with aggressive phenotypes, therapeutic resistance, poor prognosis and ultimately, unfavorable survival of cancer patients. Here we will discuss the structure, expression and functions of the MTA family of genes in the context of cancer cells. PMID:26869315

  6. Models of protocellular structures, functions and evolution

    NASA Technical Reports Server (NTRS)

    Pohorille, Andrew; New, Michael H.; DeVincenzi, Donald L. (Technical Monitor)

    2000-01-01

    The central step in the origin of life was the emergence of organized structures from organic molecules available on the early earth. These predecessors to modern cells, called 'proto-cells,' were simple, membrane bounded structures able to maintain themselves, grow, divide, and evolve. Since there is no fossil record of these earliest of life forms, it is a scientific challenge to discover plausible mechanisms for how these entities formed and functioned. To meet this challenge, it is essential to create laboratory models of protocells that capture the main attributes associated with living systems, while remaining consistent with known, or inferred, protobiological conditions. This report provides an overview of a project which has focused on protocellular metabolism and the coupling of metabolism to energy transduction. We have assumed that the emergence of systems endowed with genomes and capable of Darwinian evolution was preceded by a pre-genomic phase, in which protocells functioned and evolved using mostly proteins, without self-replicating nucleic acids such as RNA.

  7. A first principles molecular dynamics study of the solvation structure and migration kinetics of an excess proton and a hydroxide ion in binary water-ammonia mixtures

    NASA Astrophysics Data System (ADS)

    Bankura, Arindam; Chandra, Amalendu

    2012-03-01

    We have investigated the solvation structure and migration kinetics of an excess proton and a hydroxide ion in water-ammonia mixed liquids of varying composition by means of ab initio molecular dynamics simulations. The excess proton is always found to be attached to an ammonia molecule to form the ammonium ion. Migration of the excess proton is found to occur very occasionally from one ammonia to the other but no proton transfer to a water molecule is observed during the entire simulations. Also, when the ammonium ion is solvated in water only, its hydrogen bond dynamics and rotation are found to occur at a faster rate than those in water-ammonia mixtures. For water-ammonia mixtures containing a proton less, the defect is found to stay like the hydroxide ion. For these systems, occasional proton transfer is found to occur only through the hydrogen bonded chains of water molecules in these water-ammonia mixtures. No proton transfer is found to take place from an ammonia molecule. The presence of ammonia molecules makes the realization of proper presolvated state of the hydroxide ion to accept a proton a more difficult process and, as a result, the rate of proton transfer and migration kinetics of the hydroxide ion in water-ammonia mixtures are found to be slower than that in liquid water and these rates are found to slow down further with increase of ammonia concentration.

  8. Crystal structure and functional characterization of a light-driven chloride pump having an NTQ motif.

    PubMed

    Kim, Kuglae; Kwon, Soon-Kyeong; Jun, Sung-Hoon; Cha, Jeong Seok; Kim, Hoyoung; Lee, Weontae; Kim, Jihyun F; Cho, Hyun-Soo

    2016-01-01

    A novel light-driven chloride-pumping rhodopsin (ClR) containing an 'NTQ motif' in its putative ion conduction pathway has been discovered and functionally characterized in a genomic analysis study of a marine bacterium. Here we report the crystal structure of ClR from the flavobacterium Nonlabens marinus S1-08(T) determined under two conditions at 2.0 and 1.56 Å resolutions. The structures reveal two chloride-binding sites, one around the protonated Schiff base and the other on a cytoplasmic loop. We identify a '3 omega motif' formed by three non-consecutive aromatic amino acids that is correlated with the B-C loop orientation. Detailed ClR structural analyses with functional studies in E. coli reveal the chloride ion transduction pathway. Our results help understand the molecular mechanism and physiological role of ClR and provide a structural basis for optogenetic applications. PMID:27554809

  9. Three-dimensional structure prediction of the NAD binding site of proton-pumping transhydrogenase from Escherichia coli.

    PubMed

    Fjellström, O; Olausson, T; Hu, X; Källebring, B; Ahmad, S; Bragg, P D; Rydström, J

    1995-02-01

    A three-dimensional structure of the NAD site of Escherichia coli transhydrogenase has been predicted. The model is based on analysis of conserved residues among the transhydrogenases from five different sources, homologies with enzymes using NAD as cofactors or substrates, hydrophilicity profiles, and secondary structure predictions. The present model supports the hypothesis that there is one binding site, located relatively close to the N-terminus of the alpha-subunit. The proposed structure spans residues alpha 145 to alpha 287, and it includes five beta-strands and five alpha-helices oriented in a typical open twisted alpha/beta conformation. The amino acid sequence following the GXGXXG dinucleotide binding consensus sequence (residues alpha 172 to alpha 177) correlates exactly to a typical fingerprint region for ADP binding beta alpha beta folds in dinucleotide binding enzymes. In the model, aspartic acid alpha 195 forms hydrogen bonds to one or both hydroxyl groups on the adenosine ribose sugar moiety. Threonine alpha 196 and alanine alpha 256, located at the end of beta B and beta D, respectively, create a hydrophobic sandwich with the adenine part of NAD buried inside. The nicotinamide part is located in a hydrophobic cleft between alpha A and beta E. Mutagenesis work has been carried out in order to test the predicted model and to determine whether residues within this domain are important for proton pumping directly. All data support the predicted structure, and no residue crucial for proton pumping was detected. Since no three-dimensional structure of transhydrogenase has been solved, a well based tertiary structure prediction is of great value for further experimental design in trying to elucidate the mechanism of the energy-linked proton pump. PMID:7777492

  10. Cobalt complexes of tetradentate, bipyridine-based macrocycles: their structures, properties and photocatalytic proton reduction.

    PubMed

    Joliat, E; Schnidrig, S; Probst, B; Bachmann, C; Spingler, B; Baldridge, K K; von Rohr, F; Schilling, A; Alberto, R

    2016-01-28

    Complexes with purely pyridine-based macrocycles are rarely studied in photo(electro)catalysis. We synthesized and investigated macrocycles, in which two 2,2'-bipyridine (bpy) units are linked twice by two cyano-methylene groups, to yield the basic tetradentate, bipyridine based ligand framework (pyr). The protons in the bridges were substituted to obtain derivatives with one (pyr-alk) or two (pyr-alk2) alkyl-chains, respectively. We present the crystal structures of the mono-pentylated and the cis-dibutylated ligands. The corresponding Co(II) complexes [Co(II)(OH2)2(pyr)], [Co(II)Br(HOMe)(pyr-bu)], [Co(II)Br2(cis-pyr-bu2)] and [Co(II)Br2(trans-pyr-bu2)] were prepared, their physico-chemical properties elucidated and their crystal structures determined. X-ray analyses revealed for the latter three complexes distorted octahedral coordination and a fairly planar {Co(II)(pyr)} macrocyclic scaffold. The axial bromides in [Co(II)Br(HOMe)(pyr-bu)], [Co(II)Br2(cis-pyr-bu2)] and [Co(II)Br2(trans-pyr-bu2)] are weakly bound and dissociate upon dissolution in water. While the alkylated complexes are paramagnetic and feature Co(II) d(7) high spin configurations, the unsubstituted complex [Co(II)(OH2)2(pyr)] displays a rare Co(II) low spin configuration. The electronic ground states of [Co(II)Br2(cis-pyr-bu2)] and [Co(II)Br2(trans-pyr-bu2)] are similar, as evident from the almost identical UV/vis spectra. Electrochemical analyses show redox-non-innocent ligand frameworks. All complexes are highly robust and efficient H(+) reducing catalysts. In the presence of [Ru(bpy)3]Cl2 as a photosensitizer and TCEP/NaHasc as a sacrificial electron donor and shuttle, turnover numbers (TONs, H2/Co) up to 22 000 were achieved. PMID:26701123

  11. Structure and Function of KH Domains

    SciTech Connect

    Valverde, R.; Regan, E

    2008-01-01

    The hnRNP K homology (KH) domain was first identified in the protein human heterogeneous nuclear ribonucleoprotein K (hnRNP K) 14 years ago. Since then, KH domains have been identified as nucleic acid recognition motifs in proteins that perform a wide range of cellular functions. KH domains bind RNA or ssDNA, and are found in proteins associated with transcriptional and translational regulation, along with other cellular processes. Several diseases, e.g. fragile X mental retardation syndrome and paraneoplastic disease, are associated with the loss of function of a particular KH domain. Here we discuss the progress made towards understanding both general and specific features of the molecular recognition of nucleic acids by KH domains. The typical binding surface of KH domains is a cleft that is versatile but that can typically accommodate only four unpaired bases. Van der Waals forces and hydrophobic interactions and, to a lesser extent, electrostatic interactions, contribute to the nucleic acid binding affinity. 'Augmented' KH domains or multiple copies of KH domains within a protein are two strategies that are used to achieve greater affinity and specificity of nucleic acid binding. Isolated KH domains have been seen to crystallize as monomers, dimers and tetramers, but no published data support the formation of noncovalent higher-order oligomers by KH domains in solution. Much attention has been given in the literature to a conserved hydrophobic residue (typically Ile or Leu) that is present in most KH domains. The interest derives from the observation that an individual with this Ile mutated to Asn, in the KH2 domain of fragile X mental retardation protein, exhibits a particularly severe form of the syndrome. The structural effects of this mutation in the fragile X mental retardation protein KH2 domain have recently been reported. We discuss the use of analogous point mutations at this position in other KH domains to dissect both structure and function.

  12. Excitation functions of (nat)Zn(p,x) nuclear reactions with proton beam energy below 18 MeV.

    PubMed

    Asad, Ali H; Chan, Sun; Morandeau, Laurence; Cryer, David; Smith, Suzanne V; Price, Roger I

    2014-12-01

    We measured the excitation functions of (nat)Zn (p,x) reactions up to 17.6MeV, using the stacked-foils activation technique. High-purity natural zinc (and copper) foils were irradiated with proton beams generated by an 18MeV isochronous cyclotron. Activated foils were measured using high-purity Ge gamma spectroscopy to quantify the radionuclides (61)Cu, (66)Ga, (67)Ga, and (65)Zn produced from the reactions. Thick-target integral yields were also deduced from the measured excitation functions of the produced radioisotopes. These results were compared with the published literature and were found to be in good agreement with most reports, particularly those most recently compiled. PMID:25108597

  13. Phototriggered functionalization of hierarchically structured polymer brushes.

    PubMed

    de los Santos Pereira, Andres; Kostina, Nina Yu; Bruns, Michael; Rodriguez-Emmenegger, Cesar; Barner-Kowollik, Christopher

    2015-06-01

    The precise design of bioactive surfaces, essential for the advancement of many biomedical applications, depends on achieving control of the surface architecture as well as on the ability to attach bioreceptors to antifouling surfaces. Herein, we report a facile avenue toward hierarchically structured antifouling polymer brushes of oligo(ethylene glycol) methacrylates via surface-initiated atom transfer radical polymerization (SI-ATRP) presenting photoactive tetrazole moieties, which permitted their functionalization via nitrile imine-mediated tetrazole-ene cyclocloaddition (NITEC). A maleimide-functional ATRP initiator was photoclicked to the side chains of a brush enabling a subsequent polymerization of carboxybetaine acrylamide to generate a micropatterned graft-on-graft polymer architecture as evidenced by X-ray photoelectron spectroscopy (XPS) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). Furthermore, the spatially resolved biofunctionalization of the tetrazole-presenting brushes was accessed by the photoligation of biotin-maleimide and subsequent binding of streptavidin. The functionalized brushes bearing streptavidin were able to resist the fouling from blood plasma (90% reduction with respect to bare gold). Moreover, they were employed to demonstrate a model biosensor by immobilization of a biotinylated antibody and subsequent capture of an antigen as monitored in real time by surface plasmon resonance. PMID:25961109

  14. Structure and physiological function of calpains.

    PubMed Central

    Sorimachi, H; Ishiura, S; Suzuki, K

    1997-01-01

    For a long time now, two ubiquitously expressed mammalian calpain isoenzymes have been used to explore the structure and function of calpain. Although these two calpains, mu- and m-calpains, still attract intensive interest because of their unique characteristics, various distinct homologues to the protease domain of mu- and m-calpains have been identified in a variety of organisms. Some of these 'novel' calpain homologues are involved in important biological functions. For example, p94 (also called calpain 3), a mammalian calpain homologue predominantly expressed in skeletal muscle, is genetically proved to be responsible for limb-girdle muscular dystrophy type 2A. Tra-3, a calpain homologue in nematodes, is involved in the sex determination cascade during early development. PalB, a key gene product involved in the alkaline adaptation of Aspergillus nidulans, is the first example of a calpain homologue present in fungi. These findings indicate various important functional roles for intracellular proteases belonging to the calpain superfamily. PMID:9396712

  15. Melanocortin 1 Receptor: Structure, Function, and Regulation

    PubMed Central

    Wolf Horrell, Erin M.; Boulanger, Mary C.; D’Orazio, John A.

    2016-01-01

    The melanocortin 1 receptor (MC1R) is a melanocytic Gs protein coupled receptor that regulates skin pigmentation, UV responses, and melanoma risk. It is a highly polymorphic gene, and loss of function correlates with a fair, UV-sensitive, and melanoma-prone phenotype due to defective epidermal melanization and sub-optimal DNA repair. MC1R signaling, achieved through adenylyl cyclase activation and generation of the second messenger cAMP, is hormonally controlled by the positive agonist melanocortin, the negative agonist agouti signaling protein, and the neutral antagonist β-defensin 3. Activation of cAMP signaling up-regulates melanin production and deposition in the epidermis which functions to limit UV penetration into the skin and enhances nucleotide excision repair (NER), the genomic stability pathway responsible for clearing UV photolesions from DNA to avoid mutagenesis. Herein we review MC1R structure and function and summarize our laboratory’s findings on the molecular mechanisms by which MC1R signaling impacts NER. PMID:27303435

  16. Synthesis, crystal structure, and protonation behaviour in solution of the recently-discovered drug metabolite, N1,N10-diacetyltriethylenetetramine

    NASA Astrophysics Data System (ADS)

    Wichmann, Kathrin A.; Söhnel, Tilo; Cooper, Garth J. S.

    2012-03-01

    N1,N10-diacetyltriethylenetetramine (DAT) is a recently-discovered major in vivo metabolite of triethylenetetramine (TETA), a highly-selective CuII chelator currently under clinical development as a novel first-in-class therapeutic for the cardiovascular, renal and retinal complications of diabetes mellitus. Characterisation of DAT is an integral aspect of the pharmacological work-up required to support this clinical development programme and, to our knowledge, no previous synthesis for it has been published. Here we report the synthesis of DAT dihydrochloride (DAT·2 HCl); its crystal structure as determined by X-ray single-crystal (XRD) and powder diffraction (XRPD); and protonation constants and species distribution in aqueous solution, which represents the different protonation states of DAT at different pH values. The crystal structure of DAT·2 HCl reveals 3D-assemblies of alternating 2D-layers comprising di-protonated DAT strands and anionic species, which form an extensive hydrogen-bond network between amine groups, acetyl groups, and chloride anions. Potentiometric titrations show that HDAT+ is the physiologically relevant state of DAT in solution. These findings contribute to the understanding of TETA's pharmacology and to its development for the experimental therapeutics of the diabetic complications.

  17. Structure, dynamics, and function of biomolecules

    SciTech Connect

    Frauenfelder, H.; Berendzen, J.R.; Garcia, A.; Gupta, G.; Olah, G.A.; Terwilliger, T.C.; Trewhella, J.; Wood, C.C.; Woodruff, W.H.

    1998-11-01

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The authors enhanced Los Alamos' core competency in Bioscience and Biotechnology by building on present strengths in experimental techniques, theory, high-performance computing, modeling, and simulation applied to biomolecular structure, dynamics, and function. Specifically, the authors strengthened their capabilities in neutron/x-ray scattering, x-ray crystallography, NMR, laser, and optical spectroscopies. Initially they focused on supporting the Los alamos Neutron Science Center (LANSCE) in the design and implementation of new neutron scattering instrumentation, they developed new methods for analysis of scattering data, and they developed new projects to study the structures of biomolecular complexes. The authors have also worked to strengthen interactions between theory and experiment, and between the biological and physical sciences. They sponsored regular meetings of members from all interested LANL technical divisions, and supported two lecture series: ''Biology for Physicists'' and ''Issues in Modern Biology''. They also supported the formation of interdisciplinary/inter-divisional teams to develop projects in science-based bioremediation and an integrated structural biology resource. Finally, they successfully worked with a multidisciplinary team to put forward the Laboratory's Genome and Beyond tactical goal.

  18. Structural modifications of HDL and functional consequences.

    PubMed

    Ferretti, Gianna; Bacchetti, Tiziana; Nègre-Salvayre, Anne; Salvayre, Robert; Dousset, Nicole; Curatola, Giovanna

    2006-01-01

    High density lipoproteins (HDL) are susceptible to structural modifications mediated by various mechanisms including oxidation, glycation, homocysteinylation or enzymatic degradation. Structural alterations of HDL may affect their functional and atheroprotective properties. Oxidants, such as hypochlorous acid, peroxyl radicals, metal ions, peroxynitrite, lipoxygenases and smoke extracts, can alter both surface and core components of HDL. The formation of lipid peroxidation derivatives, such as thiobarbituric acid reactive substances, conjugated dienes, lipid hydroperoxides and aldehydes, is associated with changes of physical properties (fluidity, molecular order) and of apoprotein conformation. Non-enzymatic glycation, generally associated with lipoxidation, leads to form irreversible complexes called advanced glycation end products. These HDL modifications are accompanied with altered biological activities of HDL and associated enzymes, including paraoxonase, CETP and LCAT. Homocysteine-induced modification of HDL is mediated by homocysteine-thiolactone, and can be prevented by a calcium-dependent thiolactonase/paraoxonase. Tyrosylation of HDL induces the formation of dimers and trimers of apo AI, and alters cholesterol efflux. Phospholipases and proteolytic enzymes can also modify HDL lipid and apoprotein structure. HDL modification induces generally the loss of their anti-inflammatory and cytoprotective properties. This could play a role in the pathogenesis of atherosclerosis and neurodegenerative diseases such as Alzheimer's disease. PMID:16157342

  19. Surface Structure of Protonated R-Sapphire (1$\\bar{1}$02) Studied by Sum-Frequency Vibrational Spectroscopy

    SciTech Connect

    Sung, Jaeho; Zhang, Luning; Tian, Chuanshan; Waychunas, Glenn A.; Shen, Y. Ron

    2011-03-23

    Sum frequency vibrational spectroscopy was used to study the protonated R-plane (1$\\bar{1}$02 ) sapphire surface. The OH stretch vibrational spectra show that the surface is terminated with three hydroxyl moieties, two from AlOH2 and one from Al2OH functional groups. The observed polarization dependence allows determination of the orientations of the three OH species. The results suggest that the protonated sapphire (1$\\bar{1}$02 ) surface differs from an ideal stoichimetric termination in a manner consistent with previous X-ray surface diffraction (crystal truncation rod) studies. However, in order to best explain the observed hydrogenbonding arrangement, surface oxygen spacing determined from the X-ray diffraction study requires modification.

  20. Ab initio study of the molecular structure and vibrational spectrum of nitric acid and its protonated forms

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Rice, Julia E.

    1992-01-01

    The equilibrium structures, harmonic vibrational frequencies, IR intensities, and relative energetics of HNO3 and its protonated form H2NO3+ were investigated using double-zeta plus polarization and triple-zeta plus polarization basis sets in conjunction with high-level ab initio methods. The latter include second-order Moller-Plesset perturbation theory, the single and double excitation coupled cluster (CCSD) methods, a perturbational estimate of the effects of connected triple excitations (CCSD(T)), and the self-consistent field. To determine accurate energy differences CCSD(T) energies were computed using large atomic natural orbital basis sets. Four different isomers of H2NO3+ were considered. The lowest energy form of protonated nitric acid was found to correspond to a complex between H2O and NO2+, which is consistent with earlier theoretical and experimental studies.

  1. Permeation of protons, potassium ions, and small polar molecules through phospholipid bilayers as a function of membrane thickness.

    PubMed Central

    Paula, S; Volkov, A G; Van Hoek, A N; Haines, T H; Deamer, D W

    1996-01-01

    Two mechanisms have been proposed to account for solute permeation of lipid bilayers. Partitioning into the hydrophobic phase of the bilayer, followed by diffusion, is accepted by many for the permeation of water and other small neutral solutes, but transient pores have also been proposed to account for both water and ionic solute permeation. These two mechanisms make distinctively different predictions about the permeability coefficient as a function of bilayer thickness. Whereas the solubility-diffusion mechanism predicts only a modest variation related to bilayer thickness, the pore model predicts an exponential relationship. To test these models, we measured the permeability of phospholipid bilayers to protons, potassium ions, water, urea, and glycerol. Bilayers were prepared as liposomes, and thickness was varied systematically by using unsaturated lipids with chain lengths ranging from 14 to 24 carbon atoms. The permeability coefficient of water and neutral polar solutes displayed a modest dependence on bilayer thickness, with an approximately linear fivefold decrease as the carbon number varied from 14 to 24 atoms. In contrast, the permeability to protons and potassium ions decreased sharply by two orders of magnitude between 14 and 18 carbon atoms, and leveled off, when the chain length was further extended to 24 carbon atoms. The results for water and the neutral permeating solutes are best explained by the solubility-diffusion mechanism. The results for protons and potassium ions in shorter-chain lipids are consistent with the transient pore model, but better fit the theoretical line predicted by the solubility-diffusion model at longer chain lengths. PMID:8770210

  2. Permeation of protons, potassium ions, and small polar molecules through phospholipid bilayers as a function of membrane thickness

    NASA Technical Reports Server (NTRS)

    Paula, S.; Volkov, A. G.; Van Hoek, A. N.; Haines, T. H.; Deamer, D. W.

    1996-01-01

    Two mechanisms have been proposed to account for solute permeation of lipid bilayers. Partitioning into the hydrophobic phase of the bilayer, followed by diffusion, is accepted by many for the permeation of water and other small neutral solutes, but transient pores have also been proposed to account for both water and ionic solute permeation. These two mechanisms make distinctively different predictions about the permeability coefficient as a function of bilayer thickness. Whereas the solubility-diffusion mechanism predicts only a modest variation related to bilayer thickness, the pore model predicts an exponential relationship. To test these models, we measured the permeability of phospholipid bilayers to protons, potassium ions, water, urea, and glycerol. Bilayers were prepared as liposomes, and thickness was varied systematically by using unsaturated lipids with chain lengths ranging from 14 to 24 carbon atoms. The permeability coefficient of water and neutral polar solutes displayed a modest dependence on bilayer thickness, with an approximately linear fivefold decrease as the carbon number varied from 14 to 24 atoms. In contrast, the permeability to protons and potassium ions decreased sharply by two orders of magnitude between 14 and 18 carbon atoms, and leveled off, when the chain length was further extended to 24 carbon atoms. The results for water and the neutral permeating solutes are best explained by the solubility-diffusion mechanism. The results for protons and potassium ions in shorter-chain lipids are consistent with the transient pore model, but better fit the theoretical line predicted by the solubility-diffusion model at longer chain lengths.

  3. Proton conductive inorganic-organic hybrid membranes functionalized with phosphonic acid for polymer electrolyte fuel cell

    NASA Astrophysics Data System (ADS)

    Umeda, Junji; Suzuki, Masashi; Kato, Masaki; Moriya, Makoto; Sakamoto, Wataru; Yogo, Toshinobu

    Proton conductive sol-gel derived hybrid membranes were synthesized from aromatic derivatives of methoxysilanes and ethyl 2-[3-(dihydroxyphosphoryl)-2-oxapropyl]acrylate (EPA). Two aromatic derivatives of methoxysilanes with different number of methoxy groups were used as the starting materials. Hybrid membranes from difunctional (methyldimethoxysilylmethyl)styrene (MDMSMS(D))/EPA revealed a higher chemical stability and mechanical properties than those from monofunctional (dimethylmethoxysilylmethyl)styrene (DMMSMS(M))/EPA. The membrane-electrode assembly (MEA) using the hybrid membranes as electrolytes worked as a fuel cell at 100 °C under saturated humidity. The DMMSMS(M)/EPA membrane-based MEA showed a larger current density than that from MDMSMS(D)/EPA. On the other hand, the MDMSMS(D)/EPA membrane-based MEA exhibited higher open circuit voltages than the DMMSMS(M)/EPA-based MEA, and was stable during fuel cell operation at 80 °C at least for 48 h.

  4. Structure and function of platyrrhine caudal vertebrae.

    PubMed

    Organ, Jason M

    2010-04-01

    The prehensile tail may have evolved twice (in parallel) in New World monkeys (platyrrhines), suggesting it is an effective adaptation to negotiating arboreal habitats. Yet, despite the obvious importance of the prehensile tail for balance, feeding behavior, and locomotion, the structural differences between prehensile and nonprehensile tails are poorly understood. Previous studies showed that some linear measurements of caudal vertebrae are capable of distinguishing prehensile from nonprehensile tails but only in the distal parts of the vertebral sequence. This study examines structural properties of the tail with external measurements that are selected to better approximate resistance to bending/torsion while also examining vertebral cross-sectional geometry with computed tomography-a direct measure of resistance to bending/torsion. Specifically, this study tests the hypotheses that the caudal vertebrae (and the tail as a whole) of prehensile-tailed platyrrhines are structured to resist higher torsional and bending stresses than their functional analogues in nonprehensile-tailed platyrrhines, and that the predicted differences become more drastic further distally within the sequence. Results of this study indicate that prehensile and nonprehensile tails are structured differently. Prehensile tails are characterized by longer proximal tail regions than nonprehensile tails. Furthermore, the hemal processes (the distal attachment for the primary tail flexors) of prehensile tail vertebrae are better developed and can distinguish prehensile from nonprehensile tails better than traditionally used external measurements. Finally, results confirm predictions that prehensile tail caudal vertebrae are capable of withstanding higher torsional and bending stresses than their nonprehensile tail counterparts, and that these disparities become more pronounced further distally within the sequence. PMID:20235328

  5. Nitric oxide synthases: structure, function and inhibition.

    PubMed Central

    Alderton, W K; Cooper, C E; Knowles, R G

    2001-01-01

    This review concentrates on advances in nitric oxide synthase (NOS) structure, function and inhibition made in the last seven years, during which time substantial advances have been made in our understanding of this enzyme family. There is now information on the enzyme structure at all levels from primary (amino acid sequence) to quaternary (dimerization, association with other proteins) structure. The crystal structures of the oxygenase domains of inducible NOS (iNOS) and vascular endothelial NOS (eNOS) allow us to interpret other information in the context of this important part of the enzyme, with its binding sites for iron protoporphyrin IX (haem), biopterin, L-arginine, and the many inhibitors which interact with them. The exact nature of the NOS reaction, its mechanism and its products continue to be sources of controversy. The role of the biopterin cofactor is now becoming clearer, with emerging data implicating one-electron redox cycling as well as the multiple allosteric effects on enzyme activity. Regulation of the NOSs has been described at all levels from gene transcription to covalent modification and allosteric regulation of the enzyme itself. A wide range of NOS inhibitors have been discussed, interacting with the enzyme in diverse ways in terms of site and mechanism of inhibition, time-dependence and selectivity for individual isoforms, although there are many pitfalls and misunderstandings of these aspects. Highly selective inhibitors of iNOS versus eNOS and neuronal NOS have been identified and some of these have potential in the treatment of a range of inflammatory and other conditions in which iNOS has been implicated. PMID:11463332

  6. Proton Therapy - Accelerating Protons to Save Lives

    SciTech Connect

    Keppel, Cynthia

    2011-10-25

    In 1946, physicist Robert Wilson first suggested that protons could be used as a form of radiation therapy in the treatment of cancer because of the sharp drop-off that occurs on the distal edge of the radiation dose. Research soon confirmed that high-energy protons were particularly suitable for treating tumors near critical structures, such as the heart and spinal column. The precision with which protons can be delivered means that more radiation can be deposited into the tumor while the surrounding healthy tissue receives substantially less or, in some cases, no radiation. Since these times, particle accelerators have continuously been used in cancer therapy and today new facilities specifically designed for proton therapy are being built in many countries. Proton therapy has been hailed as a revolutionary cancer treatment, with higher cure rates and fewer side effects than traditional X-ray photon radiation therapy. Proton therapy is the modality of choice for treating certain small tumors of the eye, head or neck. Because it exposes less of the tissue surrounding a tumor to the dosage, proton therapy lowers the risk of secondary cancers later in life - especially important for young children. To date, over 80,000 patients worldwide have been treated with protons. Currently, there are nine proton radiation therapy facilities operating in the United States, one at the Hampton University Proton Therapy Institute. An overview of the treatment technology and this new center will be presented.

  7. The structure and shape of exotic nuclei beyond the proton drip-line

    SciTech Connect

    Ferreira, L. S.; Arumugam, P.; Maglione, E.

    2008-11-11

    Proton emission from deformed nuclei with triaxial symmetry is discussed within the non-adiabatic quasi-particle approach. As an example, we consider decay from {sup 161}Re, where we were able to reproduce the experimental half-life with a noticeable {gamma} deformation.

  8. Metallo-β-lactamase structure and function

    PubMed Central

    Palzkill, Timothy

    2014-01-01

    β-lactam antibiotics are the most commonly used antibacterial agents and growing resistance to these drugs is a concern. Metallo-β-lactamases are a diverse set of enzymes that catalyze the hydrolysis of a broad range of β-lactam drugs including carbapenems. This diversity is reflected in the observation that the enzyme mechanisms differ based on whether one or two zincs are bound in the active site which, in turn, is dependent on the subclass of β-lactamase. The dissemination of the genes encoding these enzymes among Gram-negative bacteria has made them an important cause of resistance. In addition, there are currently no clinically available inhibitors to block metallo-β-lactamase action. This review summarizes the numerous studies that have yielded insights into the structure, function, and mechanism of action of these enzymes. PMID:23163348

  9. Macrodomains: Structure, Function, Evolution, and Catalytic Activities.

    PubMed

    Rack, Johannes Gregor Matthias; Perina, Dragutin; Ahel, Ivan

    2016-06-01

    Recent developments indicate that macrodomains, an ancient and diverse protein domain family, are key players in the recognition, interpretation, and turnover of ADP-ribose (ADPr) signaling. Crucial to this is the ability of macrodomains to recognize ADPr either directly, in the form of a metabolic derivative, or as a modification covalently bound to proteins. Thus, macrodomains regulate a wide variety of cellular and organismal processes, including DNA damage repair, signal transduction, and immune response. Their importance is further indicated by the fact that dysregulation or mutation of a macrodomain is associated with several diseases, including cancer, developmental defects, and neurodegeneration. In this review, we summarize the current insights into macrodomain evolution and how this evolution influenced their structural and functional diversification. We highlight some aspects of macrodomain roles in pathobiology as well as their emerging potential as therapeutic targets. PMID:26844395

  10. The Spin Structure Function g2

    SciTech Connect

    Rock, Stephen E.

    2003-02-27

    We have measured the spin structure functions g{sub 2}{sup p} and g{sub 2}{sup d} over the kinematic range 0.02 {le} x {le} 0.8 and 0.7 {le} Q{sup 2} {le} 20 GeV{sup 2} by scattering 29.1 and 32.3 GeV longitudinally polarized electrons from transversely polarized NH{sub 3} and {sup 6}LiD targets. Our measured g{sub 2} approximately follows the twist-2 Wandzura-Wilczek calculation. The twist-3 reduced matrix elements d{sub 2}{sup p} and d{sub 2}{sup n} are less than two standard deviations from zero. The data are inconsistent with the Burkhardt-Cottingham sum rule. The Efremov-Leader-Teryaev integral is consistent with zero within our measured kinematic range.

  11. Structure and function of eukaryotic chromosomes

    SciTech Connect

    Hennig, W.

    1987-01-01

    Contents: Introduction; Polytene Chromosomel Giant Chromosomes in Ciliates; The sp-I Genes in the Balbiani Rings of Chironomus Salivary Glands; The White Locus of Drosophila Melanogaster; The Genetic and Molecular Organization of the Dense Cluster of Functionally Related Vital Genes in the DOPA Decarboxylase Region of the Drosophila melanogaster Genome; Heat Shock Puffs and Response to Environmental Stress; The Y Chromosomal Lampbrush Loops of Drosophila; Contributions of Electron Microscopic Spreading Preparations (''Miller Spreads'') to the Analysis of Chromosome Structure; Replication of DNA in Eukaryotic Chromosomes; Gene Amplification in Dipteran Chromosomes; The Significance of Plant Transposable Elements in Biologically Relevant Processes; Arrangement of Chromosomes in Interphase Cell Nuclei; Heterochromatin and the Phenomenon of Chromosome Banding; Multiple Nonhistone Protein-DNA Complexes in Chromatin Regulate the Cell- and Stage-Specific Activity of an Eukaryotic Gene; Genetics of Sex Determination in Eukaryotes; Application of Basic Chromosome Research in Biotechnology and Medicine. This book presents an overview of various aspects of chromosome research.

  12. Aegerolysins: Structure, function, and putative biological role

    PubMed Central

    Berne, Sabina; Lah, Ljerka; Sepčić, Kristina

    2009-01-01

    Aegerolysins, discovered in fungi, bacteria and plants, are highly similar proteins with interesting biological properties. Certain aegerolysins possess antitumoral, antiproliferative, and antibacterial activities. Further possible medicinal applications include their use in the prevention of atherosclerosis, or as vaccines. Additional biotechnological value of fungal aegerolysins lies in their involvement in development, which could improve cultivation of commercially important edible mushrooms. Besides, new insights on microheterogeneity of raft-like membrane domains could be gained by using aegerolysins as specific markers in cell and molecular biology. Although the exact function of aegerolysins in their producing organisms remains to be explained, they are biochemically well characterized all-β structured proteins sharing the following common features: low isoelectric points, similar molecular weights (15–17 kDa), and stability in a wide pH range. PMID:19309687

  13. [Structure and functions of bacterial proteinase precursors].

    PubMed

    Serkina, A V; Shevelev, A B; Chestukhina, G G

    2001-01-01

    The data on the precursors of bacterial proteases were generalized. The structure and special features of processing of the precursors of bacillary subtilisins, the alpha-lytic protease from Lysobacter enzymogenes and the related chymotrypsin-like proteases from Streptomyces griseus, and the metalloproteases from bacilli and Pseudomonas aeruginosa were discussed. The approaches to producing the precursors and the protease propeptides and to in vitro characterizing them were particularly analyzed. The following physiological functions of the propeptides within the protease precursors were considered probable: (a) inhibition of the proteases to protect the host cells from the proteolytic damage; (b) participation in the folding of the mature enzyme; and (c) providing for the protease interaction with the bacterial cell surveillance mechanisms, including protease translocation through the cell wall. PMID:11641907

  14. Sheet metal hydroforming of functional composite structures

    NASA Astrophysics Data System (ADS)

    Ibis, M.; Griesheimer, S.; Salun, L.; Rausch, J.; Groche, P.

    2011-03-01

    This paper studies the formability of functional composite structures, consisting of a metal substrate, insulating plastic foils, flat copper conductors and printable conductive polymers. The aim is the production of smart components in a sheet metal hydroforming process. In addition to their mechanical properties, these components can also transfer energy and data. Conventional boundaries between mechanics and electronics will be relaxed expediently. The challenge of this study is the design of the forming process, so that all elements of the multi-layer composites will withstand the process conditions. In this context, an analytical method for estimating the formability of these smart components is presented. The main objectives are the definition of basic failure modes and the depiction of the process limits.

  15. Guanylyl cyclase structure, function and regulation

    PubMed Central

    Potter, Lincoln R.

    2016-01-01

    Nitric oxide, bicarbonate, natriuretic peptides (ANP, BNP and CNP), guanylins, uroguanylins and guanylyl cyclase activating proteins (GCAPs) activate a family of enzymes variously called guanyl, guanylyl or guanylate cyclases that catalyze the conversion of guanosine triphosphate to cyclic guanosine monophosphate (cGMP) and pyrophosphate. Intracellular cyclic GMP is a second messenger that modulates: platelet aggregation, neurotransmission, sexual arousal, gut peristalsis, blood pressure, long bone growth, intestinal fluid secretion, lipolysis, phototransduction, cardiac hypertrophy and oocyte maturation. This review briefly discusses the discovery of cGMP and guanylyl cyclases, then nitric oxide, nitric oxide synthase and soluble guanylyl cyclase are described in slightly greater detail. Finally, the structure, function, and regulation of the individual mammalian single membrane-spanning guanylyl cyclases GC-A, GC-B, GC-C, GC-D, GC-E, GC-F and GC-G are described in greatest detail as determined by biochemical, cell biological and gene-deletion studies. PMID:21914472

  16. Models of Protocellular Structure, Function and Evolution

    NASA Technical Reports Server (NTRS)

    New, Michael H.; Pohorille, Andrew; Szostak, Jack W.; Keefe, Tony; Lanyi, Janos K.; DeVincenzi, Donald L. (Technical Monitor)

    2001-01-01

    In the absence of any record of protocells, the most direct way to test our understanding, of the origin of cellular life is to construct laboratory models that capture important features of protocellular systems. Such efforts are currently underway in a collaborative project between NASA-Ames, Harvard Medical School and University of California. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures. The centerpiece of this project is a method for the in vitro evolution of protein enzymes toward arbitrary catalytic targets. A similar approach has already been developed for nucleic acids in which a small number of functional molecules are selected from a large, random population of candidates. The selected molecules are next vastly multiplied using the polymerase chain reaction.

  17. Structure, Function, and Evolution of Rice Centromeres

    SciTech Connect

    Jiang, Jiming

    2010-02-04

    The centromere is the most characteristic landmark of eukaryotic chromosomes. Centromeres function as the site for kinetochore assembly and spindle attachment, allowing for the faithful pairing and segregation of sister chromatids during cell division. Characterization of centromeric DNA is not only essential to understand the structure and organization of plant genomes, but it is also a critical step in the development of plant artificial chromosomes. The centromeres of most model eukaryotic species, consist predominantly of long arrays of satellite DNA. Determining the precise DNA boundary of a centromere has proven to be a difficult task in multicellular eukaryotes. We have successfully cloned and sequenced the centromere of rice chromosome 8 (Cen8), representing the first fully sequenced centromere from any multicellular eukaryotes. The functional core of Cen8 spans ~800 kb of DNA, which was determined by chromatin immunoprecipitation (ChIP) using an antibody against the rice centromere-specific H3 histone. We discovered 16 actively transcribed genes distributed throughout the Cen8 region. In addition to Cen8, we have characterized eight additional rice centromeres using the next generation sequencing technology. We discovered four subfamilies of the CRR retrotransposon that is highly enriched in rice centromeres. CRR elements are constitutively transcribed and different CRR subfamilies are differentially processed by RNAi. These results suggest that different CRR subfamilies may play different roles in the RNAi-mediated pathway for formation and maintenance of centromeric chromatin.

  18. Pentraxins: structure, function, and role in inflammation.

    PubMed

    Du Clos, Terry W

    2013-01-01

    The pentraxins are an ancient family of proteins with a unique architecture found as far back in evolution as the Horseshoe crab. In humans the two members of this family are C-reactive protein and serum amyloid P. Pentraxins are defined by their sequence homology, their pentameric structure and their calcium-dependent binding to their ligands. Pentraxins function as soluble pattern recognition molecules and one of the earliest and most important roles for these proteins is host defense primarily against pathogenic bacteria. They function as opsonins for pathogens through activation of the complement pathway and through binding to Fc gamma receptors. Pentraxins also recognize membrane phospholipids and nuclear components exposed on or released by damaged cells. CRP has a specific interaction with small nuclear ribonucleoproteins whereas SAP is a major recognition molecule for DNA, two nuclear autoantigens. Studies in autoimmune and inflammatory disease models suggest that pentraxins interact with macrophage Fc receptors to regulate the inflammatory response. Because CRP is a strong acute phase reactant it is widely used as a marker of inflammation and infection. PMID:24167754

  19. Structure and functionality of bromine doped graphite.

    PubMed

    Hamdan, Rashid; Kemper, A F; Cao, Chao; Cheng, H P

    2013-04-28

    First-principles calculations are used to study the enhanced in-plane conductivity observed experimentally in Br-doped graphite, and to study the effect of external stress on the structure and functionality of such systems. The model used in the numerical calculations is that of stage two doped graphite. The band structure near the Fermi surface of the doped systems with different bromine concentrations is compared to that of pure graphite, and the charge transfer between carbon and bromine atoms is analyzed to understand the conductivity change along different high symmetry directions. Our calculations show that, for large interlayer separation between doped graphite layers, bromine is stable in the molecular form (Br2). However, with increased compression (decreased layer-layer separation) Br2 molecules tend to dissociate. While in both forms, bromine is an electron acceptor. The charge exchange between the graphite layers and Br atoms is higher than that with Br2 molecules. Electron transfer to the Br atoms increases the number of hole carriers in the graphite sheets, resulting in an increase of conductivity. PMID:23635160

  20. Structure and function of carbonic anhydrases.

    PubMed

    Supuran, Claudiu T

    2016-07-15

    Carbonic anhydrases (CAs, EC 4.2.1.1) catalyse the interconversion between CO2 and bicarbonate as well as other hydrolytic reactions. Among the six genetic families known to date, the α-, β-, γ-, δ-, ζ- and η-CAs, detailed kinetic and X-ray crystallographic studies have allowed a deep understanding of the structure-function relationship in this superfamily of proteins. A metal hydroxide nucleophilic species of the enzyme, and a unique active site architecture, with half of it hydrophilic and the opposing part hydrophobic, allow these enzymes to act as some of the most effective catalysts known in Nature. The CA activation and inhibition mechanisms are also known in detail, with a large number of new inhibitor classes being described in the last years. Apart from the zinc binders, some classes of inhibitors anchor to the metal ion coordinated nucleophile, others occlude the entrance of the active site cavity and more recently, compounds binding outside the active site were described. CA inhibition has therapeutic applications for drugs acting as diuretics, antiepileptics, antiglaucoma, antiobesity and antitumour agents. Targeting such enzymes from pathogens may lead to novel anti-infectives. Successful structure-based drug design campaigns allowed the discovery of highly isoform selective CA inhibitors (CAIs), which may lead to a new generation of drugs targeting these widespread enzymes. The use of CAs in CO2 capture processes for mitigating the global temperature rise has also been investigated more recently. PMID:27407171

  1. Acetylcholinesterase: From 3D Structure to Function

    PubMed Central

    Dvir, Hay; Silman, Israel; Harel, Michal; Rosenberry, Terrone L.; Sussman, Joel L.

    2010-01-01

    By rapid hydrolysis of the neurotransmitter, acetylcholine, acetylcholinesterase terminates neurotransmission at cholinergic synapses. Acetylcholinesterase is a very fast enzyme, functioning at a rate approaching that of a diffusion-controlled reaction. The powerful toxicity of organophosphate poisons is attributed primarily to their potent inhibition of acetylcholinesterase. Acetylcholinesterase inhibitors are utilized in the treatment of various neurological disorders, and are the principal drugs approved thus far by the FDA for management of Alzheimer’s disease. Many organophosphates and carbamates serve as potent insecticides, by selectively inhibiting insect acetylcholinesterase. The determination of the crystal structure of Torpedo californica acetylcholinesterase permitted visualization, for the first time, at atomic resolution, of a binding pocket for acetylcholine. It also allowed identification of the active site of acetylcholinesterase, which, unexpectedly, is located at the bottom of a deep gorge lined largely by aromatic residues. The crystal structure of recombinant human acetylcholinesterase in its apo-state is similar in its overall features to that of the Torpedo enzyme; however, the unique crystal packing reveals a novel peptide sequence which blocks access to the active-site gorge. PMID:20138030

  2. Bromodomains: Structure, function and pharmacology of inhibition.

    PubMed

    Ferri, Elena; Petosa, Carlo; McKenna, Charles E

    2016-04-15

    Bromodomains are epigenetic readers of histone acetylation involved in chromatin remodeling and transcriptional regulation. The human proteome comprises 46 bromodomain-containing proteins with a total of 61 bromodomains, which, despite highly conserved structural features, recognize a wide array of natural peptide ligands. Over the past five years, bromodomains have attracted great interest as promising new epigenetic targets for diverse human diseases, including inflammation, cancer, and cardiovascular disease. The demonstration in 2010 that two small molecule compounds, JQ1 and I-BET762, potently inhibit proteins of the bromodomain and extra-terminal (BET) family with translational potential for cancer and inflammatory disease sparked intense efforts in academia and pharmaceutical industry to develop novel bromodomain antagonists for therapeutic applications. Several BET inhibitors are already in clinical trials for hematological malignancies, solid tumors and cardiovascular disease. Currently, the field faces the challenge of single-target selectivity, especially within the BET family, and of overcoming problems related to the development of drug resistance. At the same time, new trends in bromodomain inhibitor research are emerging, including an increased interest in non-BET bromodomains and a focus on drug synergy with established antitumor agents to improve chemotherapeutic efficacy. This review presents an updated view of the structure and function of bromodomains, traces the development of bromodomain inhibitors and their potential therapeutic applications, and surveys the current challenges and future directions of this vibrant new field in drug discovery. PMID:26707800

  3. Structure and functionality of bromine doped graphite

    SciTech Connect

    Hamdan, Rashid; Kemper, A. F.; Cao Chao; Cheng, H. P.

    2013-04-28

    First-principles calculations are used to study the enhanced in-plane conductivity observed experimentally in Br-doped graphite, and to study the effect of external stress on the structure and functionality of such systems. The model used in the numerical calculations is that of stage two doped graphite. The band structure near the Fermi surface of the doped systems with different bromine concentrations is compared to that of pure graphite, and the charge transfer between carbon and bromine atoms is analyzed to understand the conductivity change along different high symmetry directions. Our calculations show that, for large interlayer separation between doped graphite layers, bromine is stable in the molecular form (Br{sub 2}). However, with increased compression (decreased layer-layer separation) Br{sub 2} molecules tend to dissociate. While in both forms, bromine is an electron acceptor. The charge exchange between the graphite layers and Br atoms is higher than that with Br{sub 2} molecules. Electron transfer to the Br atoms increases the number of hole carriers in the graphite sheets, resulting in an increase of conductivity.

  4. Hierarchical microimaging of bone structure and function.

    PubMed

    Müller, Ralph

    2009-07-01

    With recent advances in molecular medicine and disease treatment in osteoporosis, quantitative image processing of three-dimensional bone structures is critical in the context of bone quality assessment. Biomedical imaging technology such as MRI or CT is readily available, but few attempts have been made to expand the capabilities of these systems by integrating quantitative analysis tools and by exploring structure-function relationships in a hierarchical fashion. Nevertheless, such quantitative end points are an important factor for success in basic research and in the development of novel therapeutic strategies. CT is key to these developments, as it images and quantifies bone in three dimensions and provides multiscale biological imaging capabilities with isotropic resolutions of a few millimeters (clinical CT), a few tens of micrometers (microCT) and even as high as 100 nanometers (nanoCT). The technology enables the assessment of the relationship between microstructural and ultrastructural measures of bone quality and certain diseases or therapies. This Review focuses on presenting strategies for three-dimensional approaches to hierarchical biomechanical imaging in the study of microstructural and ultrastructural bone failure. From this Review, it can be concluded that biomechanical imaging is extremely valuable for the study of bone failure mechanisms at different hierarchical levels. PMID:19568252

  5. PREFACE: Structure and Function of Biomolecules

    NASA Astrophysics Data System (ADS)

    Cieplak, Marek; Sienkiewicz, Andrzej

    2005-05-01

    The Workshop on the Structure and Function of Biomolecules took place in Bedlewo near Poznan, Poland, on 13-15 May 2004, two weeks after Poland joined the European Community. The Workshop was sponsored by the ASPECT Centre of Excellence for Advanced Spectroscopy Applications in Physics, Modern Science, Biology and Environmental Protection (the European Community contract GMA1-2002-72801) and by the Institute of Physics, Polish Academy of Sciences. The Workshop gathered together approximately 100 participants mostly from the European Community but also from Canada, Russia, Switzerland, Turkey and the USA. The scientific aim of this Workshop was to provide an active forum for cross-disciplinary interactions between specialists who are active in different fields related to biomolecules, with an emphasis on proteins and nucleic acids. The workshop covered both experimental and theoretical issues. The subjects that were discussed included: mechanical stretching of biomolecules, protein kinetics and structure, aggregation of biomolecules, and novel spectroscopic methods for studying protein conformation. There were 36 invited lectures and 33 poster contributions presented at the Workshop. This Special Issue of Journal of Physics: Condensed Matter contains a sample of the research presented at the Workshop.

  6. Structural origin of proton mobility in a protic ionic liquid/imidazole mixture: insights from computational and experimental results.

    PubMed

    Yaghini, Negin; Gómez-González, Víctor; Varela, Luis M; Martinelli, Anna

    2016-08-17

    The structure, dynamics, and phase behavior of a binary mixture based on the protic ionic liquid 1-ethylimidazolium bis(trifluoromethanesulfonyl)imide (C2HImTFSI) and imidazole are investigated by (1)H NMR spectroscopy, vibrational spectroscopy, diffusion NMR, calorimetric measurements, and molecular dynamics simulations. Particular attention is given to the nature of the H-bonds established and the consequent occurrence of the Grotthuss mechanism of proton transfer. We find that due to their structural similarity, the imidazolium cation and the imidazole molecule behave as interchangeable and competing sites of interaction for the TFSI anion. All investigated properties, that is the phase behavior, strength of ion-ion and ion-imidazole interactions, number of specific H-bonds, density, and self-diffusivity, are composition dependent and show trend changes at mole fractions of imidazole (χ) approximately equal to 0.2 and 0.5. Beyond χ = 0.8 imidazole is not miscible in C2HImTFSI at room temperature. We find that at the equimolar composition (χ ≈ 0.5) a structural transition occurs from an ionic network mainly stabilized by coulombic forces to a mixed phase held together by site specific H-bonds. The same composition also marks a steeper decrease in density and increase in diffusivity, resulting from the preference of imidazole molecules to H-bond to each other in a chain-like manner. As a result of these structural features the Grotthuss mechanism of proton transfer is less favored at the equimolar composition where H-bonds are too stable. By contrast, the Grotthuss mechanism is more pronounced in the low concentration range where imidazole acts as a base pulling the proton of the imidazolium cation. At high imidazole concentrations the contribution from the vehicular mechanism dominates. PMID:27499376

  7. Proton affinities of maingroup-element hydrides and noble gases: trends across the periodic table, structural effects, and DFT validation.

    PubMed

    Swart, Marcel; Rösler, Ernst; Bickelhaupt, F Matthias

    2006-10-01

    We have carried out an extensive exploration of the gas-phase basicity of archetypal neutral bases across the periodic system using the generalized gradient approximation (GGA) of the density functional theory (DFT) at BP86/QZ4P//BP86/TZ2P. First, we validate DFT as a reliable tool for computing proton affinities and related thermochemical quantities: BP86/QZ4P//BP86/TZ2P is shown to yield a mean absolute deviation of 2.0 kcal/mol for the proton affinity at 298 K with respect to experiment, and 1.2 kcal/mol with high-level ab initio benchmark data. The main purpose of this work is to provide the proton affinities (and corresponding entropies) at 298 K of the neutral bases constituted by all maingroup-element hydrides of groups 15-17 and the noble gases, that is, group 18, and periods 1-6. We have also studied the effect of step-wise methylation of the protophilic center of the second- and third-period bases. PMID:16823810

  8. Mechanistic model of sodium/proton antiport based on X-ray crystal structures and molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Beckstein, Oliver; Dotson, David L.; Lee, Chiara; Yashiro, Shoko; Uzdavinys, Povilas; von Ballmoos, Christoph; Drew, David; Cameron, Alexander D.

    2015-03-01

    Na+/H+ antiporters are membrane proteins that are vital for cell homeostasis but the mechanistic details of their transport mechanism remain unclear, in particular, how Na+ and protons bind to the transporter. We recently solved X-ray crystal structures for two such antiporters (NhaA and NapA) in two different conformations of the transport cycle. All-atom molecular dynamics (MD) simulations (for a total simulated time > 10 μ s), indicate that sodium binding is dependent on the charge states of two conserved aspartate residues. A conserved lysine forms a previously unidentified salt bridge with one of the asparates. Under simulated physiological pH the presence of a Na+ ion disrupts and breaks the salt bridge in NhaA. To quantify proton binding, we then performed heuristic pKa calculations on our ensemble of simulations. The calculations support our novel hypothesis that the conserved lysine in these antiporter binds protons in a sodium-dependent manner and thus acts as part of the transport machinery. In conjunction with simulations of the conformational transition we propose a new mechanistic model of ion binding for the CPA2 class of antiporters within the larger framework of the alternating access mechanism of transmembrane transport.

  9. Protonated ethane. A theoretical investigation of C[sub 2]H[sub 7][sup +] structures and energies

    SciTech Connect

    Carneiro, J.W.M. de; Schleyer, P.R. von ); Saunders, M. ); Remington, R.; Schaefer, H.F. III ); Rauk, A.; Sorensen, T.S. )

    1994-04-20

    The C[sub 2]H[sub 7][sup +] potential energy surface was characterized by high-level ab initio calculations. The effects of electron correlation on geometries and relative energies are substantial. At MP4(SDTQ)/6-311G**//MP2(full)/6-31G**, the global minimum is the C-C protonated structure 1, 4.4 kcal/mol (corrected to 298 K) more stable than the C-H protonated form 3. The proton affinity of ethane to give 1 (142.5 kcal/mol) is 12.5 kcal/mol greater than that of methane (130 kcal/mol). Methane adds to the methyl cation, leading to 1 without activation energy. Barriers for intramolecular hydrogen interchange are lower than the dissociation energy into the ethyl cation and hydrogen, consistent with the experimental observation that deuterium scrambling is faster than dissociation. C[sub 2]H[sub 7][sup +] loses H[sub 2] by 1,1-elimination in an endothermic (10.6 kcal/mol) process. Three frequencies deduced experimentally for C[sub 2]H[sub 7][sup +] correspond to those computed for 1, but neither 2, the H[sub 2]-rotated C-H protonated form, nor 3 can explain the other set of experimental spectral data. Complexes between H[sub 2] and bridged C[sub 2]H[sub 5][sup +] were located, but they are too weakly bonded to be detected experimentally. 45 refs., 3 figs., 9 tabs.

  10. Hydrocarbon and partially fluorinated sulfonated copolymer blends as functional membranes for proton exchange membrane fuel cells

    NASA Astrophysics Data System (ADS)

    Arnett, Natalie Y.; Harrison, William L.; Badami, Anand S.; Roy, Abhishek; Lane, Ozma; Cromer, Frank; Dong, Limin; McGrath, James E.

    Polymer blending is recognized as a valuable technique used to modify and improve the mechanical, thermal, and surface properties of two different polymers or copolymers. This paper investigated the solution properties and membrane properties of a biphenol-based disulfonated poly (arylene ether sulfone) random copolymer (BPS-35) with hexafluoroisopropylidene bisphenol based sulfonated poly (arylene ether sulfone) copolymers (6FSH) and an unsulfonated biphenol-based poly (arylene ether sulfone)s. The development of blended membranes with desirable surface characteristics, reduced water swelling and similar proton conductivity is presented. Polymer blends were prepared both in the sodium salt and acid forms from dimethylacetamide (DMAc). Water uptake, specific conductivity, thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and contact angles were used to characterize the blended films. Surface enrichment of the fluorinated component is illustrated by an significant increase in the water-surface contact angle was observed when 10 wt.% 6FBPA-00 (106°) was added to BPS 35 (80°). Water weight gain was reduced by a factor of 2.

  11. Measurement of excitation functions in proton induced reactions on natural copper from their threshold to 43 MeV

    NASA Astrophysics Data System (ADS)

    Shahid, Muhammad; Kim, Kwangsoo; Naik, Haladhara; Zaman, Muhammad; Yang, Sung-Chul; Kim, Guinyun

    2015-01-01

    We have measured the production cross-sections of the residual radionuclides from proton-induced reactions of natCu by using a stacked-foil activation and off-line γ-ray spectrometric technique in the energy range from their respective threshold to 43 MeV at the MC-50 cyclotron of the Korea Institute of Radiological and Medical Sciences. The measured results were compared with the earlier reported data as well as with the theoretical values obtained from the TENDL-2013 library based on the TALYS 1.6 code. The integral yields for thick target of the investigated radio-nuclides were calculated from the measured excitation function and the stopping power of natCu.

  12. Water versus DNA: new insights into proton track-structure modelling in radiobiology and radiotherapy

    NASA Astrophysics Data System (ADS)

    Champion, C.; Quinto, M. A.; Monti, J. M.; Galassi, M. E.; Weck, P. F.; Fojón, O. A.; Hanssen, J.; Rivarola, R. D.

    2015-10-01

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence—expressed in terms of total cross sections—as well as their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.

  13. Plant sex chromosomes: molecular structure and function.

    PubMed

    Jamilena, M; Mariotti, B; Manzano, S

    2008-01-01

    Recent molecular and genomic studies carried out in a number of model dioecious plant species, including Asparagus officinalis, Carica papaya, Silene latifolia, Rumex acetosa and Marchantia polymorpha, have shed light on the molecular structure of both homomorphic and heteromorphic sex chromosomes, and also on the gene functions they have maintained since their evolution from a pair of autosomes. The molecular structure of sex chromosomes in species from different plant families represents the evolutionary pathway followed by sex chromosomes during their evolution. The degree of Y chromosome degeneration that accompanies the suppression of recombination between the Xs and Ys differs among species. The primitive Ys of A. officinalis and C. papaya have only diverged from their homomorphic Xs in a short male-specific and non-recombining region (MSY), while the heteromorphic Ys of S. latifolia, R. acetosa and M. polymorpha have diverged from their respective Xs. As in the Y chromosomes of mammals and Drosophila, the accumulation of repetitive DNA, including both transposable elements and satellite DNA, has played an important role in the divergence and size enlargement of plant Ys, and consequently in reducing gene density. Nevertheless, the degeneration process in plants does not appear to have reached the Y-linked genes. Although a low gene density has been found in the sequenced Y chromosome of M. polymorpha, most of its genes are essential and are expressed in the vegetative and reproductive organs in both male and females. Similarly, most of the Y-linked genes that have been isolated and characterized up to now in S. latifolia are housekeeping genes that have X-linked homologues, and are therefore expressed in both males and females. Only one of them seems to be degenerate with respect to its homologous region in the X. Sequence analysis of larger regions in the homomorphic X and Y chromosomes of papaya and asparagus, and also in the heteromorphic sex chromosomes

  14. Persistent changes in neuronal structure and synaptic plasticity caused by proton irradiation.

    PubMed

    Parihar, Vipan K; Pasha, Junaid; Tran, Katherine K; Craver, Brianna M; Acharya, Munjal M; Limoli, Charles L

    2015-03-01

    Cranial radiotherapy is used routinely to control the growth of primary and secondary brain tumors, but often results in serious and debilitating cognitive dysfunction. In part due to the beneficial dose depth distributions that may spare normal tissue damage, the use of protons to treat CNS and other tumor types is rapidly gaining popularity. Astronauts exposed to lower doses of protons in the space radiation environment are also at risk for developing adverse CNS complications. To explore the consequences of whole body proton irradiation, mice were subjected to 0.1 and 1 Gy and analyzed for morphometric changes in hippocampal neurons 10 and 30 days following exposure. Significant dose-dependent reductions (~33 %) in dendritic complexity were found, when dendritic length, branching and area were analyzed 30 days after exposure. At equivalent doses and times, significant reductions in the number (~30 %) and density (50-75 %) of dendritic spines along hippocampal neurons of the dentate gyrus were also observed. Immature spines (filopodia, long) exhibited the greatest sensitivity (1.5- to 3-fold) to irradiation, while more mature spines (mushroom) were more resistant to changes over a 1-month post-irradiation timeframe. Irradiated granule cell neurons spanning the subfields of the dentate gyrus showed significant and dose-responsive reductions in synaptophysin expression, while the expression of postsynaptic density protein (PSD-95) was increased significantly. These findings corroborate our past work using photon irradiation, and demonstrate for the first time, dose-responsive changes in dendritic complexity, spine density and morphology and synaptic protein levels following exposure to low-dose whole body proton irradiation. PMID:24446074

  15. Structure and function of mammalian aldehyde oxidases.

    PubMed

    Terao, Mineko; Romão, Maria João; Leimkühler, Silke; Bolis, Marco; Fratelli, Maddalena; Coelho, Catarina; Santos-Silva, Teresa; Garattini, Enrico

    2016-04-01

    Mammalian aldehyde oxidases (AOXs; EC1.2.3.1) are a group of conserved proteins belonging to the family of molybdo-flavoenzymes along with the structurally related xanthine dehydrogenase enzyme. AOXs are characterized by broad substrate specificity, oxidizing not only aromatic and aliphatic aldehydes into the corresponding carboxylic acids, but also hydroxylating a series of heteroaromatic rings. The number of AOX isoenzymes expressed in different vertebrate species is variable. The two extremes are represented by humans, which express a single enzyme (AOX1) in many organs and mice or rats which are characterized by tissue-specific expression of four isoforms (AOX1, AOX2, AOX3, and AOX4). In vertebrates each AOX isoenzyme is the product of a distinct gene consisting of 35 highly conserved exons. The extant species-specific complement of AOX isoenzymes is the result of a complex evolutionary process consisting of a first phase characterized by a series of asynchronous gene duplications and a second phase where the pseudogenization and gene deletion events prevail. In the last few years remarkable advances in the elucidation of the structural characteristics and the catalytic mechanisms of mammalian AOXs have been made thanks to the successful crystallization of human AOX1 and mouse AOX3. Much less is known about the physiological function and physiological substrates of human AOX1 and other mammalian AOX isoenzymes, although the importance of these proteins in xenobiotic metabolism is fairly well established and their relevance in drug development is increasing. This review article provides an overview and a discussion of the current knowledge on mammalian AOX. PMID:26920149

  16. On the fundamental structure of Galois switching functions

    NASA Technical Reports Server (NTRS)

    Benjauthrit, B.; Reed, I. S.

    1977-01-01

    It is shown that the fundamental structure of Galois switching functions follows naturally from that of Boolean switching functions. An expanded formula for deriving multimomial Galois switching functions is provided with illustrations of its application.

  17. QED Correction to Asymmetry for Polarized ep Scattering from the Method of Electron Structure Functions

    SciTech Connect

    Andrei Afanasev; Igor Akushevich; Nikolai Merenkov

    2004-03-01

    The electron structure function method is applied to calculate model-independent radiative corrections to an asymmetry of electron-proton scattering. The representations for both spin-independent and spin-dependent parts of the cross-section are derived. Master formulae take into account the leading corrections in all orders and the main contribution of the second order next-to-leading ones and have accuracy at the level of one per mille. Numerical calculations illustrate our analytical results for both elastic and deep inelastic events.

  18. Nucleon $g-2$ Structure Function at Large $x$ and Quark-Gluons Correlations

    SciTech Connect

    Zein-Eddine Meziani

    2009-12-01

    We discuss two recently carried out experiments at Jefferson Lab that measured with precision the spin structure function of the nucleon g2, aiming at the determination of the twist-3 matrix element known as d2 for both the proton and the neutron. This matrix element is related to the average Lorentz color force that a quark experiences just at the instant it is struck. It is also interpreted as a measurement of a linear combination of the electric and magnetic “color polarizability” in the nucleon.

  19. Nucleon g{sub 2} Structure Function and Quark-Gluon Correlations

    SciTech Connect

    Meziani, Zein-Eddine

    2009-12-17

    We discuss two recently carried out experiments at Jefferson Lab that measured with precision the spin structure function of the nucleon g{sub 2}, aiming at the determination of the twist-3 matrix element known as d{sub 2} for both the proton and the neutron. This matrix element is related to the average Lorentz color force that a quark experiences just at the instant it is struck. It is also interpreted as a measurement of a linear combination of the electric and magnetic 'color polarizability' in the nucleon.

  20. Sulfonic acid-functionalized hybrid organic-inorganic proton exchange membranes synthesized by sol-gel using 3-mercaptopropyl trimethoxysilane (MPTMS)

    NASA Astrophysics Data System (ADS)

    Mosa, J.; Durán, A.; Aparicio, M.

    2015-11-01

    Organic/inorganic hybrid membranes based on (3-glycidoxypropyl) trimethoxysilane (GPTMS) and 3-mercaptopropyl trimethoxysilane (MPTMS) have been prepared by sol-gel method and organic polymerisation, as candidate materials for proton exchange membranes in direct alcohol fuel cell (DMFC) applications. The -SH groups of MPTMS are oxidized to sulfonic acid groups, which are attributed to enhance the proton conductivity of hybrid membranes. FTIR, XPS and contact angle were used to characterize and confirm the hybrid structure and oxidation reaction progress. Membranes characterization also includes ion exchange capacity, water uptake, methanol permeability and proton conductivity to confirm their applicability in fuel cells. All the membranes were homogeneous and thermally and chemically resistant. In particular, the hybrid membranes demonstrated proton conductivities as high as 0.16 S cm-1 at high temperature, while exhibiting a low methanol permeability as compared to Nafion®. These results are associated with proton conducting paths through the silica pseudo-PEO network in which sulfonic acid groups work as proton donor.

  1. Theoretical study of the structure and spectroscopic characteristics of protonated carbon dioxide

    SciTech Connect

    Frisch, M.J.; Schaefer, H.F. III; Binkley, J.S.

    1985-05-23

    Protonated carbon dioxide has been examined theoretically by using geometries optimized at the MP2/6-31G(d) level and energies computed at the MP4/6-311++G(d,p) level. It is concluded that the C/sub s/ O-protonated complex is the only observable form of CO/sub 2/H/sup +/ when it is produced by association of H/sup +/ with CO/sub 2/ and under most other conditions. The enthalpy of protonation of CO/sub 2/ is found to be 130.7 kcal mol/sup -1/ at 298 K. Rotational constants are predicted to be 773.74, 10.79, and 10.65 GHz for CO/sub 2/H/sup +/ and 431.18, 10.17, and 9.94 GHz for CO/sub 2/D/sup +/. Stretching vibrational frequencies are predicted to be 1292, 2330, and 3348 cm/sup -1/ for CO/sub 2/H/sup +/ and 1270, 2316, and 2485 cm/sup -1/ for CO/sub 2/D/sup +/. The O-H (or O-D) stretching mode is expected to produce the most intense fundamental transition in both the infrared and Raman spectra, and the 2330 (2316)cm/sup -1/ C-O stretch is found to be the only other intense mode. 23 references, 3 tables.

  2. W-charge asymmetry at CDF, tests of structure functions

    SciTech Connect

    Budd, H.S.

    1994-09-01

    The charge asymmetry of W-bosons produced in p{bar p} collisions has been measured using 19,039 W {yields} e{nu} and W {yields} {mu}{nu} decays recorded by the CDF detector during the 1992-93 Tevatron collider run. The asymmetry is sensitive to the slope of the proton`s d/u quark distribution ratio down to x < 0.01 at Q{sup 2} {approx} M{sub W}{sup 2}, where nonperturbative QCD effects are minimal. Of recent parton distribution functions, those of Martin, Roberts and Stirling are favored over those of the CTEQ collaboration. This difference is seen even though both sets agree, at the level of the nuclear shadowing corrections, with the recent NMC measurements of F{sub 2}{sup {mu}n}/F{sub 2}{sup {mu}p}.

  3. Morphology and Proton Transport in Porous Block Copolymer Electrolyte Membranes

    NASA Astrophysics Data System (ADS)

    Chen, Chelsea; Kortright, Jeffrey; Wong, David; Balsara, Nitash

    2015-03-01

    Block copolymer electrolyte membranes consisting of a proton-conducting block and an uncharged structural block are attractive due to their potential in clean energy applications. Herein we demonstrate a novel approach of fabricating block copolymer electrolyte membranes, by inducing pores in the proton-conducting phase. We examine morphology of these membranes with contrast-matched resonant soft X-ray scattering (RSoXS) and electron tomography. Proton conductivity as a function of porosity and water activity is also investigated. By tuning the porosity of the membranes, we are able to adjust the water uptake of the membranes for improved proton conductivities, in both humid air and liquid water.

  4. Structure-based inference of molecular functions of proteins of unknown function from Berkeley Structural Genomics Center

    SciTech Connect

    Kim, Sung-Hou; Shin, Dong Hae; Hou, Jingtong; Chandonia, John-Marc; Das, Debanu; Choi, In-Geol; Kim, Rosalind; Kim, Sung-Hou

    2007-09-02

    Advances in sequence genomics have resulted in an accumulation of a huge number of protein sequences derived from genome sequences. However, the functions of a large portion of them cannot be inferred based on the current methods of sequence homology detection to proteins of known functions. Three-dimensional structure can have an important impact in providing inference of molecular function (physical and chemical function) of a protein of unknown function. Structural genomics centers worldwide have been determining many 3-D structures of the proteins of unknown functions, and possible molecular functions of them have been inferred based on their structures. Combined with bioinformatics and enzymatic assay tools, the successful acceleration of the process of protein structure determination through high throughput pipelines enables the rapid functional annotation of a large fraction of hypothetical proteins. We present a brief summary of the process we used at the Berkeley Structural Genomics Center to infer molecular functions of proteins of unknown function.

  5. [Glutamate Metabotropic Receptors: Structure, Localisation, Functions].

    PubMed

    Perfilova, V N; Tyurenkov, I N

    2016-01-01

    The data on the structure, location and functions of the metabotropic glutamate receptor is shown. The family consists of 8 mGluRs subtypes and is divided into three groups: I group--mGluRs1/mGluRs5, II group--mGluRs2/mGluRs3, III group--mGluRs4/mGluRs6/mGluRs7/mGluRs8. They are associated with G-protein; signaling in the cells is carried out by IP3 or adenylate cyclase signaling pathways, in the result of which, mGluRs modify glial and neuronal excitability. Receptors are localized in the CNS and periphery in non-neuronal tissues: bone, heart, kidney, pancreas pod and platelets, the gastrointestinal tract, immune system. Their participation in the mechanisms of neurodegenerative diseases, mental and cognitive disorders, autoimmune processes, etc. is displayed. Agonists, antagonists, allosteric modulators of mGluRs are considered as potential medicines for treatment of mental diseases, including depression, fragile X syndrome, anxiety, obsessive-compulsive disorders, Parkinson's disease, etc. PMID:27530046

  6. Hyperinsulinemia adversely affects lung structure and function.

    PubMed

    Singh, Suchita; Bodas, Manish; Bhatraju, Naveen K; Pattnaik, Bijay; Gheware, Atish; Parameswaran, Praveen Kolumam; Thompson, Michael; Freeman, Michelle; Mabalirajan, Ulaganathan; Gosens, Reinoud; Ghosh, Balaram; Pabelick, Christina; Linneberg, Allan; Prakash, Y S; Agrawal, Anurag

    2016-05-01

    There is limited knowledge regarding the consequences of hyperinsulinemia on the lung. Given the increasing prevalence of obesity, insulin resistance, and epidemiological associations with asthma, this is a critical lacuna, more so with inhaled insulin on the horizon. Here, we demonstrate that insulin can adversely affect respiratory health. Insulin treatment (1 μg/ml) significantly (P < 0.05) increased the proliferation of primary human airway smooth muscle (ASM) cells and induced collagen release. Additionally, ASM cells showed a significant increase in calcium response and mitochondrial respiration upon insulin exposure. Mice administered intranasal insulin showed increased collagen deposition in the lungs as well as a significant increase in airway hyperresponsiveness. PI3K/Akt mediated activation of β-catenin, a positive regulator of epithelial-mesenchymal transition and fibrosis, was observed in the lungs of insulin-treated mice and lung cells. Our data suggests that hyperinsulinemia may have adverse effects on airway structure and function. Insulin-induced activation of β-catenin in lung tissue and the contractile effects on ASM cells may be causally related to the development of asthma-like phenotype. PMID:26919895

  7. Yeast peroxisomes: structure, functions and biotechnological opportunities.

    PubMed

    Sibirny, Andriy A

    2016-06-01

    Peroxisomes are ubiquitous organelles found in most eukaryotic cells. In yeasts, peroxisomes play important roles in cell metabolism, especially in different catabolic processes including fatty acid β-oxidation, the glyoxylic shunt and methanol metabolism, as well as some biosynthetic processes. In addition, peroxisomes are the compartment in which oxidases and catalase are localized. New peroxisomes mainly arise by fission of pre-existing ones, although they can also be formed from the endoplasmic reticulum (ER). Peroxisomes consist of matrix-soluble proteins and membrane proteins known as peroxins. A total of 34 PEX peroxin genes and proteins have been identified to date. and their functions have been elucidated. Protein import into peroxisomes depends on peroxins and requires specific signals in the structure of transported proteins: PTS1, PTS2 and mPTS. The mechanisms of metabolite penetration into peroxisomes are still poorly understood. Peroxisome number and the volume occupied by these organelles are tightly regulated. Methanol, fatty acids and methylamine act as efficient peroxisome proliferators, whereas glucose and ethanol induce peroxisome autophagic degradation (pexophagy). To date, 42 Atg proteins involved in pexophagy are known. Catabolism and alcoholic fermentation of the major pentose sugar, xylose, depend on peroxisomal enzymes. Overexpression of peroxisomal transketolase and transaldolase activates xylose fermentation. Peroxisomes could be useful as target organelles for overexpression of foreign toxic proteins. PMID:27189367

  8. Anisotropic nanomaterials: structure, growth, assembly, and functions

    PubMed Central

    Sajanlal, Panikkanvalappil R.; Sreeprasad, Theruvakkattil S.; Samal, Akshaya K.; Pradeep, Thalappil

    2011-01-01

    Comprehensive knowledge over the shape of nanomaterials is a critical factor in designing devices with desired functions. Due to this reason, systematic efforts have been made to synthesize materials of diverse shape in the nanoscale regime. Anisotropic nanomaterials are a class of materials in which their properties are direction-dependent and more than one structural parameter is needed to describe them. Their unique and fine-tuned physical and chemical properties make them ideal candidates for devising new applications. In addition, the assembly of ordered one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) arrays of anisotropic nanoparticles brings novel properties into the resulting system, which would be entirely different from the properties of individual nanoparticles. This review presents an overview of current research in the area of anisotropic nanomaterials in general and noble metal nanoparticles in particular. We begin with an introduction to the advancements in this area followed by general aspects of the growth of anisotropic nanoparticles. Then we describe several important synthetic protocols for making anisotropic nanomaterials, followed by a summary of their assemblies, and conclude with major applications. PMID:22110867

  9. Crustal Structure beneath Mexico from Receiver Functions

    NASA Astrophysics Data System (ADS)

    Espindola, V.; Quintanar, L.; Espindola, J.

    2011-12-01

    The Servicio Sismológico Nacional (SSN) is Mexico's official organism in charge of the observation of seismicity in the country. Operated by the Universidad Nacional Autonoma de Mexico, it counts with 32 broadband stations deployed throughout the country. The coverage includes most of the geologic provinces of the territory, which vary widely in their geologic characteristics. The availability of records from teleseisms at those stations makes feasible to obtain sound and homogeneous estimates of the structure of the crust in the Mexican territory through the analysis of receiver functions (RF). In this work we present the results of the analysis of RF obtained from events registered from 1998 to 2009 in the 32 stations of the SSN. The RF technique, which uses converted phases at major velocity discontinuities, is a well established technique to infer the velocity contrasts and thickness of the underlying crust. Using this method we were able to infer the depth of the Moho, a major intracrustal discontinuity and in some cases the depth to the base of the subducting plate. We present maps of crustal thickness in Mexico, which varies between about 29 km in the Yucatan peninsula to more than 40 km in central Mexico. Poisson's coefficient varies between 0.19 and 0.30. The position of the descending slab shows a large variation in the subduction angle (from about 6° in the SE margin of the Pacific coast to about 60° in the NW ) as has been found from other techniques.

  10. Structure-function relations in flavodoxins.

    PubMed

    Simondsen, R P; Tollin, G

    1980-12-10

    Flavodoxins are low molecular weight, FMN containing, proteins which function as electron transfer agents in a variety of microbial metabolic processes, including nitrogen fixation. Utilizing structural information obtained from x-ray crystal analysis, it has been possible to derive some new and important insights into the relationships which exist between flavin properties and protein environment by comparing the spectroscopic, thermodynamic and kinetic behavior of the flavodoxins with that of free flavin. Thus, for example, a qualitative understanding of the contribution of the protein to flavin redox potentials, semiquinone reactivity and mechanism of electron transfer is beginning to emerge. The highly negative redox potential required for the biochemical activity of the flavodoxins is accomplished by stabilizing the semiquinone via a hydrogen bond to the N-5 position of the flavin and destabilizing the fully-reduced form by constraining it to assume an unfavorable planar conformation. The reactivity of the semiquinone form is lowered by the aforementioned hydrogen bond, as well as by an interaction with a tryptophan residue in the binding site. Electron transfer is accomplished through the exposed dimethylbenzene ring of the bound coenzyme. Although it is not possible at present to determine the extent to which this understanding can be generalized to other flavoproteins, it is clear that a study of the flavodoxins will provide us with at least some of the principles which biological systems have used to modify flavin properties to fulfill a biochemical need. PMID:6782445

  11. Models of Protocellular Structure, Function and Evolution

    NASA Technical Reports Server (NTRS)

    New, Michael H.; Pohorille, Andrew; Szostak, Jack W.; Keefe, Tony; Lanyi, Janos K.

    2001-01-01

    In the absence of any record of protocells, the most direct way to test our understanding of the origin of cellular life is to construct laboratory models that capture important features of protocellular systems. Such efforts are currently underway in a collaborative project between NASA-Ames, Harvard Medical School and University of California. They are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures. The centerpiece of this project is a method for the in vitro evolution of protein enzymes toward arbitrary catalytic targets. A similar approach has already been developed for nucleic acids in which a small number of functional molecules are selected from a large, random population of candidates. The selected molecules are next vastly multiplied using the polymerase chain reaction. A mutagenic approach, in which the sequences of selected molecules are randomly altered, can yield further improvements in performance or alterations of specificities. Unfortunately, the catalytic potential of nucleic acids is rather limited. Proteins are more catalytically capable but cannot be directly amplified. In the new technique, this problem is circumvented by covalently linking each protein of the initial, diverse, pool to the RNA sequence that codes for it. Then, selection is performed on the proteins, but the nucleic acids are replicated. Additional information is contained in the original extended abstract.

  12. The differences in the T2 relaxation rates of the protons in the partially-deuteriated and fully protonated sugar residues in a large oligo-DNA ('NMR-window') gives complementary structural information.

    PubMed Central

    Agback, P; Maltseva, T V; Yamakage, S I; Nilson, F P; Földesi, A; Chattopadhyaya, J

    1994-01-01

    Selective incorporation of the stereospecifically deuteriated sugar moieties (> 97 atom % 2H enhancements at H2', H2'', H3' and H5'/5'' sites, approximately 85 atom % 2H enhancement at H4' and approximately 20 atom % 2H enhancement at H1') in DNA and RNA by the 'NMR-window' approach has been shown to solve the problem of the resonance overlap [refs. 1, 2 & 3]. Such specific deuterium labelling gives much improved resolution and sensitivity of the residual sugar proton (i.e. H1' or H4') vicinal to the deuteriated centers (ref. 3). The T2 relaxation time of the residual protons also increases considerably in the partially-deuteriated (shown by underline) sugar residues in dinucleotides [d(CpG), d(GpC), d(ApT), d(TpA)], trinucleotide r(A2'p5'A2'p5'A) and 20-mer DNA duplex 5'd(C1G2C3-G4C5G6C7G8A9A10T11T12C13G14C15G16C17G18C19G20)(2) 3'. The protons with shorter T2 can be filtered away using a number of different NMR experiments such as ROESY, MINSY or HAL. The NOE intensity of the cross-peaks in these experiments includes only straight pathway from H1' to aromatic proton (i-i and i-i + 1) without any spin-diffusion. The volumes of these NOE cross-peaks could be measured with high accuracy as their intensity is 3 to 4 times larger than the corresponding peaks in the fully protonated residues in the normal NOESY spectra. The structural informations thus obtainable from the residual protons in the partially-deuteriated part of the duplex and the fully protonated part in the 'NMR window' can indeed complement each other. PMID:8190632

  13. Hot-embossing replication of self-centering optical fiber alignment structures prototyped by deep proton writing

    NASA Astrophysics Data System (ADS)

    Ebraert, Evert; Wissmann, Markus; Guttmann, Markus; Kolew, Alexander; Worgull, Matthias; Barié, Nicole; Schneider, Marc; Hofmann, Andreas; Beri, Stefano; Watté, Jan; Thienpont, Hugo; Van Erps, Jürgen

    2016-07-01

    This paper presents the hot-embossing replication of self-centering fiber alignment structures for high-precision, single-mode optical fiber connectors. To this end, a metal mold insert was fabricated by electroforming a polymer prototype patterned by means of deep proton writing (DPW). To achieve through-hole structures, we developed a postembossing process step to remove the residual layer inherently present in hot-embossed structures. The geometrical characteristics of the hot-embossed replicas are compared, before and after removal of the residual layer, with the DPW prototypes. Initial measurements on the optical performance of the replicas are performed. The successful replication of these components paves the way toward low-cost mass replication of DPW-fabricated prototypes in a variety of high-tech plastics.

  14. Exotic Protonated Species Produced by UV-Induced Photofragmentation of a Protonated Dimer: Metastable Protonated Cinchonidine.

    PubMed

    Alata, Ivan; Scuderi, Debora; Lepere, Valeria; Steinmetz, Vincent; Gobert, Fabrice; Thiao-Layel, Loïc; Le Barbu-Debus, Katia; Zehnacker-Rentien, Anne

    2015-10-01

    A metastable protonated cinchona alkaloid was produced in the gas phase by UV-induced photodissociation (UVPD) of its protonated dimer in a Paul ion trap. The infrared multiple photon dissociation (IRMPD) spectrum of the molecular ion formed by UVPD was obtained and compared to DFT calculations to characterize its structure. The protonation site obtained thereby is not accessible by classical protonation ways. The protonated monomer directly formed in the ESI source or by collision-induced dissociation (CID) of the dimer undergoes protonation at the most basic alkaloid nitrogen. In contrast, protonation occurs at the quinoline aromatic ring nitrogen in the UVPD-formed monomer. PMID:26347997

  15. The extraction of the spin structure function, g2 (and g1) at low Bjorken x

    SciTech Connect

    Ndukum, Luwani Z.

    2015-08-01

    The Spin Asymmetries of the Nucleon Experiment (SANE) used the Continuous Electron Beam Accelerator Facility at Jefferson Laboratory in Newport News, VA to investigate the spin structure of the proton. The experiment measured inclusive double polarization electron asymmetries using a polarized electron beam, scattered off a solid polarized ammonia target with target polarization aligned longitudinal and near transverse to the electron beam, allowing the extraction of the spin asymmetries A1 and A2, and spin structure functions g1 and g2. Polarized electrons of energies of 4.7 and 5.9 GeV were used. The scattered electrons were detected by a novel, non-magnetic array of detectors observing a four-momentum transfer range of 2.5 to 6.5 GeV*V. This document addresses the extraction of the spin asymmetries and spin structure functions, with a focus on spin structure function, g2 (and g1) at low Bjorken x. The spin structure functions were measured as a function of x and W in four Q square bins. A full understanding of the low x region is necessary to get clean results for SANE and extend our understanding of the kinematic region at low x.

  16. Structure and properties of metal-exchanged zeolites studied using gradient-corrected and hybrid functionals. I. Structure and energetics

    NASA Astrophysics Data System (ADS)

    Göltl, Florian; Hafner, Jürgen

    2012-02-01

    The structural and energetic properties of purely siliceous, proton-, and Cu- and Co-exchanged chabazite have been studied using periodic density-functional (DFT) calculations with both conventional gradient-corrected exchange-correlation functionals and hybrid functionals mixing exact (i.e., Hartree-Fock) and DFT exchange. Spin-polarized and fixed-moment calculations have been performed to determine the equilibrium and excited spin-configurations of the metal-exchanged chabazites. For the purely siliceous chabazite, hybrid functionals predict a slightly more accurate cell volume and lattice geometry. For isolated Al/Si substitution sites, gradient-corrected functionals predict that the lattice distortion induced by the substitution preserves the local tetrahedral symmetry, whereas hybrid functionals lead to a distorted Al coordination with two short and two long Al-O bonds. Hybrid functionals yield a stronger cation-framework binding that conventional functionals in metal-exchanged zeolites, they favor shorter cation-oxygen bonds and eventually also a higher coordination of the cation. Both types of functionals predict the same spin in the ground-state. The structural optimization of the excited spin-states shows that the formation of a high-spin configuration leads to a strong lattice relaxation and a weaker cation-framework bonding. For both Cu- and Co-exchanged chabazite, the prediction of a preferred location of the cation in a six-membered ring of the zeolite agrees with experiment, but the energy differences between possible cation locations and the lattice distortion induced by the Al/Si substitution and the bonding of the cation depends quite significantly on the choice of the functional. All functionals predict similar energy differences for excited spin states. Spin-excitations are shown to be accompanied by significant changes in the cation coordination, which are more pronounced with hybrid functionals. The consequences of electronic spectra and

  17. Microbial light-activatable proton pumps as neuronal inhibitors to functionally dissect neuronal networks in C. elegans.

    PubMed

    Husson, Steven J; Liewald, Jana F; Schultheis, Christian; Stirman, Jeffrey N; Lu, Hang; Gottschalk, Alexander

    2012-01-01

    Essentially any behavior in simple and complex animals depends on neuronal network function. Currently, the best-defined system to study neuronal circuits is the nematode Caenorhabditis elegans, as the connectivity of its 302 neurons is exactly known. Individual neurons can be activated by photostimulation of Channelrhodopsin-2 (ChR2) using blue light, allowing to directly probe the importance of a particular neuron for the respective behavioral output of the network under study. In analogy, other excitable cells can be inhibited by expressing Halorhodopsin from Natronomonas pharaonis (NpHR) and subsequent illumination with yellow light. However, inhibiting C. elegans neurons using NpHR is difficult. Recently, proton pumps from various sources were established as valuable alternative hyperpolarizers. Here we show that archaerhodopsin-3 (Arch) from Halorubrum sodomense and a proton pump from the fungus Leptosphaeria maculans (Mac) can be utilized to effectively inhibit excitable cells in C. elegans. Arch is the most powerful hyperpolarizer when illuminated with yellow or green light while the action spectrum of Mac is more blue-shifted, as analyzed by light-evoked behaviors and electrophysiology. This allows these tools to be combined in various ways with ChR2 to analyze different subsets of neurons within a circuit. We exemplify this by means of the polymodal aversive sensory ASH neurons, and the downstream command interneurons to which ASH neurons signal to trigger a reversal followed by a directional turn. Photostimulating ASH and subsequently inhibiting command interneurons using two-color illumination of different body segments, allows investigating temporal aspects of signaling downstream of ASH. PMID:22815873

  18. Role of the tryptophan residues in proton-coupled folate transporter (PCFT-SLC46A1) function.

    PubMed

    Najmi, Mitra; Zhao, Rongbao; Fiser, Andras; Goldman, I David

    2016-07-01

    The proton-coupled folate transporter (PCFT) mediates folate absorption across the brush-border membrane of the proximal small intestine and is required for folate transport across the choroid plexus into the cerebrospinal fluid. In this study, the functional role and accessibility of the seven PCFT Trp residues were assessed by the substituted-cysteine accessibility method. Six Trp residues at a lipid-aqueous interface tolerated Cys substitution in terms of protein stability and function. W85C, W202C, and W213C were accessible to N-biotinyl aminoethylmethanethiosulfonate; W48C and W299C were accessible only after treatment with dithiotreitol (DTT), consistent with modification of these residues by an endogenous thiol-reacting molecule and their extracellular location. Neither W107C nor W333C was accessible (even after DTT) consistent with their cytoplasmic orientation. Biotinylation was blocked by pemetrexed only for the W48C (after DTT), W85C, W202C residues. Function was impaired only for the W299C PCFT mutant located in the 4th external loop between the 7th and 8th transmembrane helices. Despite its aqueous location, function could only be fully preserved with Phe and, to a lesser extent, Ala substitutions. There was a 6.5-fold decrease in the pemetrexed influx Vmax and a 3.5- and 6-fold decrease in the influx Kt and Ki, respectively, for the W299S PCFT. The data indicate that the hydrophobicity of the W299 residue is important for function suggesting that during the transport cycle this residue interacts with the lipid membrane thereby impacting on the oscillation of the carrier and, indirectly, on the folate binding pocket. PMID:27251438

  19. Progresses in proton radioactivity studies

    NASA Astrophysics Data System (ADS)

    Ferreira, L. S.; Maglione, E.

    2016-07-01

    In the present talk, we will discuss recent progresses in the theoretical study of proton radioactivity and their impact on the present understanding of nuclear structure at the extremes of proton stability.

  20. Muscle structural assembly and functional consequences.

    PubMed

    Narici, Marco; Franchi, Martino; Maganaris, Constantinos

    2016-01-01

    The relationship between muscle structure and function has been a matter of investigation since the Renaissance period. Extensive use of anatomical dissections and the introduction of the scientific method enabled early scholars to lay the foundations of muscle physiology and biomechanics. Progression of knowledge in these disciplines led to the current understanding that muscle architecture, together with muscle fibre contractile properties, has a major influence on muscle mechanical properties. Recently, advances in laser diffraction, optical microendoscopy and ultrasonography have enabled in vivo investigations into the behaviour of human muscle fascicles and sarcomeres with varying joint angle and muscle contraction intensity. With these technologies it has become possible to identify the length region over which fascicles and sarcomeres develop maximum isometric force in vivo as well as the operating ranges of fascicles and sarcomeres during real-life activities such as walking. Also, greater insights into the remodelling of muscle architecture in response to overloading and unloading, and in ageing, have been obtained by the use of ultrasonography; these have led to the identification of clinical biomarkers of disuse atrophy and sarcopenia. Recent evidence also shows that the pattern of muscle hypertrophy in response to chronic loading is contraction-mode dependent (eccentric versus concentric), as similar gains in muscle mass, but through differing addition of sarcomeres in series and in parallel (as indirectly inferred from changes in fascicle length and pennation angle), have been found. These innovative observations prompted a new set of investigations into the molecular mechanisms regulating this contraction-specific muscle growth. PMID:26792340

  1. [Blood-nerve barrier: structure and function].

    PubMed

    Kanda, Takashi

    2011-06-01

    The blood-nerve barrier (BNB) is a dynamic interface between the endoneurial microenvironment and surrounding extracellular space or blood contents, and is localized the innermost layer of multilayered ensheathing perineurium and endoneurial microvessels. Since the BNB is a key structure controlling the internal milieu of the peripheral nerve parenchyma, adequate understanding of the BNB is crucial for developing treatment strategies for human peripheral nervous system disorders, including Guillain-Barré syndrome, chronic inflammatory demyelinating polyneuropathy, and diabetic and various metabolic/toxic neuropathies. However, fewer studies have been conducted on the BNB, if we compare against the number of studies on the blood-brain barrier. This is because of the lack of adequate human cell lines originating from the BNB. In our laboratory, human immortal cell lines from the BNB, namely, the endothelial cell line and pericyte cell line, have recently been established and vigorous investigations of their biological and physiological properties are now underway. Pericytes constituting the BNB were found to possess robust ability of controlling BNB integrity via secretion of various cytokines and growth factors including bFGF, VEGF, GDNF, BDNF, and angiopoietin-1. Unknown soluble factors secreted by pericytes also contribute to the upregulation of claudin-5 in endothelial cells in the BNB and thus, strengthen the barrier function of the BNB. In diabetic neuropathy, pericytes were shown to regulate the vascular basement membrane, while AGEs were shown to induce basement membrane hypertrophy and disrupt the BNB by increasing the autocrine secretion of VEGF and TGF-beta from pericytes. In this review article, we discuss the macroscopic and microscopic anatomy of the human BNB as well as the molecular mechanisms of mononuclear cell infiltration across the BNB. PMID:21613659

  2. Three proton hole structure in 106Ag

    NASA Astrophysics Data System (ADS)

    Das, B.; Rather, N.; Chattopadhyay, S.; Rajbanshi, S.; Goswami, A.; Datta, P.; Roy, S.; Palit, R.; Pal, S.; Saha, S.; Sethi, J.; Biswas, S.; Singh, P.; Jain, H. C.

    2016-06-01

    The negative parity non-yrast band of 106Ag has been studied to investigate the falling trend in magnetic dipole transition rates. In this context, the level lifetimes of the excited levels of this band have been measured using the Doppler shift attenuation method. The comparison of the experimental Routhian and the transition rates with the numerical results of the shears mechanism with the principal axis cranking calculation indicates that this band is generated due to the shears mechanism involving the three proton hole configuration.

  3. Proton NMR studies of the electronic structure of ZrH/sub x/

    NASA Technical Reports Server (NTRS)

    Attalla, A.; Bowman, R. C., Jr.; Craft, B. D.; Venturini, E. L.; Rhim, W. K.

    1982-01-01

    The proton spin lattice relaxation times and Knight shifts were measured in f.c.c. (delta-phase) and f.c.t. (epsilon-phase) ZrH/sub x/ for 1.5 or = to x or = to 2.0. Both parameters indicate that N(E/sub F/) is very dependent upon hydrogen content with a maximum occurring at ZrH1 83. This behavior is ascribed to modifications in N(E/sub F/) through a fcc/fct distortion in ZrH/sub x/ associated with a Jahn-Teller effect.

  4. 8He cluster structure studied by recoil proton tagged knockout reaction

    NASA Astrophysics Data System (ADS)

    Ye, Y.; Cao, Z.; Xiao, J.; Jiang, D.; Zheng, T.; Hua, H.; Ge, Y.; Li, X.; Lou, J.; Li, Q.; Lv, L.; Qiao, R.; You, H.; Chen, R.; Sakurai, H.; Otsu, H.; Li, Z.; Nishimura, M.; Sakaguchi, S.; Baba, H.; Togano, Y.; Yoneda, K.; Li, C.; Wang, S.; Wang, H.; Li, K.; Nakayama, Y.; Kondo, Y.; Deguchi, S.; Sato, Y.; Tshoo, K.

    2013-04-01

    Knockout reaction experiment for 8He at 82.3 MeV/u on Hydrogen target was carried out at the RIPS beam line in RIKEN. Recoil protons were detected in coincidence with the forward moving core fragments and neutrons. The quasi-free knockout mechanism is identified through the polar angle correlation and checked by various kinematics conditions. The absolute differential cross sections for 6He core cluster are obtained and compared with the simple Glauber model calculations. The extracted spectroscopic factor is close to unity and a shrinking of the cluster size is evidenced.

  5. Nuclear enhancement and suppression of diffractive structure functions at high energies

    SciTech Connect

    Kowalski, H.; Lappi, T.; Venugopalan, R.

    2008-10-15

    We compute diffractive structure functions for both protons and nuclei in the framework of color glass condensate models with impact parameter dependence. These models have previously been shown to provide good agreement with inclusive F{sub 2} measurements and exclusive vector meson measurements at DESY's Hadron-Electron Ring Accelerator (HERA). For nuclei, they provide good (parameter free) agreement with the inclusive F{sub 2} data. We demonstrate good agreement of our computations with HERA measurements on inclusive diffraction. We extend our analysis to nuclei and predict the pattern of enhancement and suppression of the diffractive structure functions that can be measured at an electron-ion collider. We discuss how the impact parameter dependence crucially affects our analysis, in particular for large invariant masses at fixed Q{sup 2}.

  6. Measurement of the spin-structure function g 2 and the semi-inclusive double-spin asymmetries at HERMES

    NASA Astrophysics Data System (ADS)

    Korotkov, V. A.

    2014-01-01

    A measurement of the virtual-photon asymmetry A 2 and of the spin-structure function g 2 of the proton are presented for the kinematic range of the HERMES experiment carried out at the HERA electron storage ring at DESY. Semi-inclusive longitudinal double-spin asymmetries provide new insight into the valence quark helicity distributions Δ u v and Δ d v.

  7. New excitation functions for proton induced reactions on natural titanium, nickel and copper up to 70 MeV

    NASA Astrophysics Data System (ADS)

    Garrido, E.; Duchemin, C.; Guertin, A.; Haddad, F.; Michel, N.; Métivier, V.

    2016-09-01

    New excitation functions for proton induced nuclear reactions on natural titanium, nickel and copper were measured, using the stacked-foil technique and gamma spectrometry, up to 70 MeV. The experimental cross sections were measured using the Ti-nat(p,x) V-48, Ni-nat(p,x) Ni-57 and Cu-nat(p,x) Zn-62,Co-56 monitor reactions recommended by the International Atomic Energy Agency (IAEA), depending on the investigated energy range. Data have been extracted for the Ti-nat(p,x) Sc-43,44m,46,47,48, V-48, K-42,43, Ni-nat(p,x) Ni-56,57, Co-55,56,57,58, Mn-52,54, Cu-nat(p,x) Cu-61,64, Ni-57, Co-56,57,58,60, Zn-62,65, Mn-54 reactions. Our results are discussed and compared to the existing ones as well as with the TALYS code version 1.6 calculations using default models. Our experimental data are in overall good agreement with the literature. TALYS is able to reproduce, in most cases, the experimental trend. Our new experimental results allow to expand our knowledge on these excitation functions, to confirm the existing trends and to give additional values on a large energy range. This work is in line with the new Coordinated Research Project (CRP) launched by the IAEA to expand the database of monitor reactions.

  8. Ordered structures in proton conducting membranes from supramolecular liquid crystal polymers.

    PubMed

    Every, Hayley A; Mendes, Eduardo; Picken, Stephen J

    2006-11-30

    Highly sulfonated forms of poly(p-phenylene terephthalamide) (PPTA) have been prepared in three different molecular configurations; sulfonated diamine form (S-PPTA), sulfonated terephthalic acid form (S-invert-PPTA), and the bi-sulfonated form (S2-PPTA). All three polymers are water soluble to a certain degree and films were cast from solution for S-PPTA and S-invert-PPTA. S-PPTA films absorb less water than S-invert-PPTA (under controlled humidity conditions) and consequently, the conductivity for this polymer is also slightly lower. Although the conductivities are comparable to Nafion (of the order of 10(-2) to 10(-1) Scm(-1)), proton mobility is more restricted. X-ray diffraction showed that the rigid molecules are aligned in opposite directions for the two polymer films, being homeotropic in S-PPTA films and planar for S-invert-PPTA. SEM analysis demonstrated layering in the same direction as the alignment of the polymer chains. The variation in the polymer alignment is most likely the result of the differences in the solution properties and the film forming process. It is possible, however, that this alignment could be exploited to enhance proton transport and thus these films are of interest for fuel cell membranes. PMID:17125333

  9. Water versus DNA: new insights into proton track-structure modelling in radiobiology and radiotherapy.

    PubMed

    Champion, C; Quinto, M A; Monti, J M; Galassi, M E; Weck, P F; Fojón, O A; Hanssen, J; Rivarola, R D

    2015-10-21

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well as their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies. PMID:26406277

  10. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

    DOE PAGESBeta

    Champion, Christophe; Quinto, Michele A.; Monti, Juan M.; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well asmore » their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.« less

  11. Water versus DNA: New insights into proton track-structure modeling in radiobiology and radiotherapy

    SciTech Connect

    Champion, Christophe; Galassi, Mariel E.; Weck, Philippe F.; Fojon, Omar A.; Hanssen, Jocelyn; Rivarola, Roberto D.

    2015-09-25

    Water is a common surrogate of DNA for modelling the charged particle-induced ionizing processes in living tissue exposed to radiations. The present study aims at scrutinizing the validity of this approximation and then revealing new insights into proton-induced energy transfers by a comparative analysis between water and realistic biological medium. In this context, a self-consistent quantum mechanical modelling of the ionization and electron capture processes is reported within the continuum distorted wave-eikonal initial state framework for both isolated water molecules and DNA components impacted by proton beams. Their respective probability of occurrence-expressed in terms of total cross sections-as well as their energetic signature (potential and kinetic) are assessed in order to clearly emphasize the differences existing between realistic building blocks of living matter and the controverted water-medium surrogate. Thus the consequences in radiobiology and radiotherapy will be discussed in particular in view of treatment planning refinement aiming at better radiotherapy strategies.

  12. Structure of {sup 7}He by proton removal from {sup 8}Li with the (d,{sup 3}He) reaction.

    SciTech Connect

    Wuosmaa, A. H.; Schiffer, J. P.; Rehm, K. E.; Greene, J. P.; Henderson, D. J.; Janssens, R. V. F.; Jiang, C. L.; Jisonna, L.; Lighthall, J. C.; Marley, S. T.; Moore, E. F.; Pardo, R. C.; Patel, N.; Paul, M.; Peterson, D.; Pieper, S. C.; Savard, G.; Segel, R. E.; Siemssen, R. H.; Tang, X. D.; Wiringa, R. B.; Physics; Western Michigan Univ.; Northwestern Univ.; Colorado School of Mines; Hebrew Univ.; Kernfysich Versneller Inst.

    2008-01-01

    We report on a study of the structure of the unbound nucleus {sup 7}He utilizing the proton-removal reaction {sup 2}H({sup 8}Li,{sup 3}He){sup 7}He. Combining the present results with those of our prior measurements of the neutron-adding reaction {sup 2}H({sup 6}He,p){sup 7}He, a consistent picture emerges for the low-lying excitations in {sup 7}He. Specifically, the negative-parity sequence of resonances, in order of excitation energies, is consistent with 3/2{sup -},1/2{sup -}, and 5/2{sup -}. The stable-beam reactions {sup 2}H({sup 7}Li,t){sup 6}Li and {sup 2}H({sup 7}Li,{sup 3}He){sup 6}He were also measured. The results are compared with the predictions of nuclear structure models, including those of ab initio quantum Monte Carlo calculations.

  13. Structure of {sup 7}He by proton removal from {sup 8}Li with the (dm {sup 3}He) reaction.

    SciTech Connect

    Wuosmaa, A. H.; Schiffer, J. P.; Rehm, K. E.; Greene, J. P.; Henderson, D. J.; Janssens, R. V. F.; Jiang, C. L.; Jisonna, L.; Lighthall, J. C.; Marley, S. T.; Moore, E. F.; Pardo, R. C.; Patel, N.; Paul, M.; Peterson, D.; Pieper, S. C.; Savard, G.; Segel, R. E.; Siemssen, R. H.; Tang, X. D.; Wiringa, R. B.; Physics; Western Michigan Univ.; Northwestern Univ.; Colorado School of Mines; Hebrew Univ.; KVI Groningen

    2008-01-01

    We report on a study of the structure of the unbound nucleus {sup 7}He utilizing the proton-removal reaction {sup 2}H({sup 8}Li,{sup 3}He){sup 7}He. Combining the present results with those of our prior measurements of the neutron-adding reaction {sup 2}H({sup 6}He,p){sup 7}He, a consistent picture emerges for the low-lying excitations in {sup 7}He. Specifically, the negative-parity sequence of resonances, in order of excitation energies, is consistent with 3/2{sup -},1/2{sup -}, and 5/2{sup -}. The stable-beam reactions {sup 2}H({sup 7}Li,t){sup 6}Li and {sup 2}H({sup 7}Li,{sup 3}He){sup 6}He were also measured. The results are compared with the predictions of nuclear structure models, including those of ab initio quantum Monte Carlo calculations.

  14. Structure of {sup 7}He by proton removal from {sup 8}Li with the (d,{sup 3}He) reaction

    SciTech Connect

    Wuosmaa, A. H.; Lighthall, J. C.; Marley, S. T.; Schiffer, J. P.; Rehm, K. E.; Greene, J. P.; Henderson, D. J.; Janssens, R. V. F.; Jiang, C. L.; Moore, E. F.; Pardo, R. C.; Peterson, D.; Pieper, Steven C.; Savard, G.; Tang, X. D.; Wiringa, R. B.; Jisonna, L.; Segel, R. E.; Patel, N.; Paul, M.

    2008-10-15

    We report on a study of the structure of the unbound nucleus {sup 7}He utilizing the proton-removal reaction {sup 2}H({sup 8}Li,{sup 3}He){sup 7}He. Combining the present results with those of our prior measurements of the neutron-adding reaction {sup 2}H({sup 6}He,p){sup 7}He, a consistent picture emerges for the low-lying excitations in {sup 7}He. Specifically, the negative-parity sequence of resonances, in order of excitation energies, is consistent with 3/2{sup -},1/2{sup -}, and 5/2{sup -}. The stable-beam reactions {sup 2}H({sup 7}Li,t){sup 6}Li and {sup 2}H({sup 7}Li,{sup 3}He){sup 6}He were also measured. The results are compared with the predictions of nuclear structure models, including those of ab initio quantum Monte Carlo calculations.

  15. Crystal structure of the CueO mutants at Glu506, the key amino acid located in the proton transfer pathway for dioxygen reduction

    SciTech Connect

    Komori, Hirofumi; Kajikawa, Takao; Kataoka, Kunishige; Higuchi, Yoshiki; Sakurai, Takeshi

    2013-09-06

    Highlights: •Proton transfer pathway in the four-electron reduction of dioxygen by CueO. •Compensatory hydrogen bond network comprised of only water molecules in the Glu to Ala mutant. •Shutdown of the hydrogen bond network by the Glu to Ile mutation. •X-ray crystal structures of the CueO mutants with the modified proton transport pathway. -- Abstract: Glu506 involved in the hydrogen bond network leading from solvent waters to the trinuclear copper center in a multicopper oxidase, CueO plays a crucial role to transport protons in the four-electron reduction of dioxygen to water. We performed X-ray crystal structure analyses of the Glu506Ala and Glu506Ile mutants, showing the formation of a compensatory proton transport pathway with only water molecules and a disruption of the hydrogen bond network due to the bulky side chain, respectively. We discuss the efficiency of proton transport through the hydrogen bond network based on the present results and our previous modification of the proton transport pathway by the Glu506 to Gln mutation, which have allowed us to trap and characterize the reaction intermediates.

  16. Inorganic pyrophosphatases: structural diversity serving the function

    NASA Astrophysics Data System (ADS)

    Samygina, V. R.

    2016-05-01

    The review is devoted to ubiquitous enzymes, inorganic pyrophosphatases, which are essential in all living organisms. Despite the long history of investigations, these enzymes continue to attract interest. The review focuses on the three-dimensional structures of various representatives of this class of proteins. The structural diversity, the relationship between the structure and some properties of pyrophosphatases and various mechanisms of enzyme action related to the structural diversity of these enzymes are discussed. Interactions of pyrophosphatase with other proteins and possible practical applications are considered. The bibliography includes 56 references.

  17. The proton structure in the region of high x{sub B}

    SciTech Connect

    Sanches, S. M. Jr.; Steffens, F. M.

    2013-03-25

    The hadron structure has been intensively studied over the last 20 years, but mostly in regions of medium and low Bjorken x. On the other hand, there are large experimental projects (Jlab 12 GeV and CERN COMPASS-II) that will produce a lot of data on lepton-nucleon deep inelastic scattering in kinematics regions not study yet, like the region where the parton carries a large momentum fraction of the parent nucleon. It is well known from literature that the high x{sub B} region is quite problematic, because, among other things, one needs to deal with the nucleon resonance region. To avoid this region, one should have an invariant mass for the system greater than 2 GeV. One can do this by lowering the values for x{sub B} (irrelevant for our current research), or by decreasing the value of Q{sup 2}. In the later case, there are not many experimental data and the projects mentioned will try to fill this gap. When one is in the low Q{sup 2} region, an extra problem appears: corrections in the form of M{sup 2}/Q{sup 2}, usually disregarded in the OPE expansion, have now to be taken care of. These corrections are referred to as Target Mass Corrections (TMC). Our work aims to find clean ways to separate these TMC from the experimental data and thus related them to the usual structure functions, measured in other experiments, with are free of effects coming from the finite value of the nucleon mass.

  18. 1,2,3-Triazole-Functionalized Polysulfone Synthesis through Microwave-Assisted Copper-Catalyzed Click Chemistry: A Highly Proton Conducting High Temperature Membrane.

    PubMed

    Sood, Rakhi; Donnadio, Anna; Giancola, Stefano; Kreisz, Aurélien; Jones, Deborah J; Cavaliere, Sara

    2016-07-01

    Microwave heating holds all the aces regarding development of effective and environmentally friendly methods to perform chemical transformations. Coupling the benefits of microwave-enhanced chemistry with highly reliable copper-catalyzed azide-alkyne cycloaddition (CuAAC) click chemistry paves the way for a rapid and efficient synthesis procedure to afford high performance thermoplastic materials. We describe herein fast and high yielding synthesis of 1,2,3-triazole-functionalized polysulfone through microwave-assisted CuAAC as well as explore their potential as phosphoric acid doped polymer electrolyte membranes (PEM) for high temperature PEM fuel cells. Polymers with various degrees of substitution of the side-chain functionality of 1,4-substituted 1,2,3-triazole with alkyl and aryl pendant structures are prepared by sequential chloromethylation, azidation, and microwave-assisted CuAAC using a range of alkynes (1-pentyne, 1-nonyne, and phenylacetylene). The completeness of reaction at each step and the purity of the clicked polymers were confirmed by (1)H-(13)C NMR, DOSY-NMR and FTIR-ATR spectroscopies. The thermal and thermochemical properties of the modified polymers were characterized by differential scanning calorimetry and thermogravimetric analysis coupled with mass spectroscopy (TG-MS), respectively. TG-MS analysis demonstrated that the commencement of the thermal degradation takes place with the decomposition of the triazole ring while its substituents have critical influence on the initiation temperature. Polysulfone functionalized with 4-phenyl-1,2,3-triazole demonstrates significantly higher Tg, Td, and elastic modulus than the ones bearing 4-propyl-1,2,3-triazole and 4-heptyl-1,2,3-triazole groups. After doping with phosphoric acid, the functionalized polymers with acid doping level of 5 show promising performance with high proton conductivity in anhydrous conditions (in the range of 27-35 mS/cm) and satisfactorily high elastic modulus (in the range

  19. Hydrogen diffusion in the protonic conductor BaCe1-xGdxO3-(x)/(2) from density functional theory

    NASA Astrophysics Data System (ADS)

    Hermet, Jessica; Torrent, Marc; Bottin, François; Dezanneau, Guilhem; Geneste, Grégory

    2013-03-01

    The diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by density functional theory calculations, starting from a previously computed energy landscape consisting of 16 kinds of stable sites (eight close to dopants and eight far from them). The simplified string method has been used to determine accurately the minimum energy paths between those sites that might imply either proton reorientations, intraoctahedral, or interoctahedral hopping mechanisms. At contrast with simple cubic perovskites such as barium stannate or barium zirconate, very different values for energy barriers (from 0.02 to 0.58 eV) are found in this highly distorted orthorhombic perovskite, and no specific process appears to be clearly rate limiting. Some interoctahedral hoppings (when possible) are found to be more favorable than the intraoctahedral ones, while reorientations exhibit a wide range of energy barriers.

  20. A Mapping Between Structural and Functional Brain Networks.

    PubMed

    Meier, Jil; Tewarie, Prejaas; Hillebrand, Arjan; Douw, Linda; van Dijk, Bob W; Stufflebeam, Steven M; Van Mieghem, Piet

    2016-05-01

    The relationship between structural and functional brain networks is still highly debated. Most previous studies have used a single functional imaging modality to analyze this relationship. In this work, we use multimodal data, from functional MRI, magnetoencephalography, and diffusion tensor imaging, and assume that there exists a mapping between the connectivity matrices of the resting-state functional and structural networks. We investigate this mapping employing group averaged as well as individual data. We indeed find a significantly high goodness of fit level for this structure-function mapping. Our analysis suggests that a functional connection is shaped by all walks up to the diameter in the structural network in both modality cases. When analyzing the inverse mapping, from function to structure, longer walks in the functional network also seem to possess minor influence on the structural connection strengths. Even though similar overall properties for the structure-function mapping are found for different functional modalities, our results indicate that the structure-function relationship is modality dependent. PMID:26860437