WorldWideScience

Sample records for ina ligand sm-o

  1. Synthesis, characterization and thermal expansion studies on ThO2-SmO1.5 solid solutions

    International Nuclear Information System (INIS)

    Panneerselvam, G.; Antony, M.P.

    2008-01-01

    Full text: A highly homogeneous Th 1-x Sm x O 2 ; 0 ≤ x ≤ 0.8 solid solutions were synthesized by co-precipitation technique and the co-precipitated samples were sintered at 1473 K. Compositions of the solid solutions were characterized by standard wet-chemical analysis. X-ray diffraction measurements were performed in the sintered pellets for structural analysis, lattice parameter calculation and determination of solid solubility of SmO 1.5 in ThO 2 matrix. Bulk and theoretical densities of solid solutions were also determined. A fluorite structure was observed for ThO 2 -SmO 1.5 solid solutions with 0-55.2 mol % SmO 1.5 . Their thermal expansion coefficients were measured using high temperature X-ray diffraction technique. The mean linear thermal expansivity, αm for ThO 2 -SmO 1.5 solid solutions containing 17.9, 41.7 and 52.0 mole percent of SmO 1.5 were determined in the temperature range 298 to 2000 K for the first time. The mean linear thermal expansion coefficients for ThO 2 -SmO 1.5 solid solutions are 10.47x10 -6 K -1 , 11.16x10 -6 K -1 and 11.45x10 -6 K -1 , respectively. The percentage linear thermal expansion in this temperature range, for ThO 2 -SmO 1.5 solid solutions containing 17.9, 41.7 and 52.0 mol % SmO 1.5 are 1.82,1.94 and 1.99 respectively. It is suggested that the solid solutions are stable up to 2000 K. It is also suggested that the effect and nature of the dopant are the important parameters influenced in the thermal expansion of the ThO 2

  2. Women Fellows of INAE | Women in Science | Initiatives | Indian ...

    Indian Academy of Sciences (India)

    Women Fellows of INAE. INAE - Indian National Academy of Engineering. Ms. Alpa Sheth Civil Engineering. Prof. Bharathi Bhat Electronics & Communication Engineering. Prof. Dipanwita Roy Chowdhury Computer Engineering and Information Technology. Prof. Kamala Krithivasan Computer Engineering and Information ...

  3. Simple intrinsic defects in InAs :

    Energy Technology Data Exchange (ETDEWEB)

    Schultz, Peter Andrew

    2013-03-01

    This Report presents numerical tables summarizing properties of intrinsic defects in indium arsenide, InAs, as computed by density functional theory using semi-local density functionals, intended for use as reference tables for a defect physics package in device models.

  4. Identification of Ina proteins from Fusarium acuminatum

    Science.gov (United States)

    Scheel, Jan Frederik; Kunert, Anna Theresa; Pöschl, Ulrich; Fröhlich-Nowoisky, Janine

    2015-04-01

    Freezing of water above -36° C is based on ice nucleation activity (INA) mediated by ice nucleators (IN) which can be of various origins. Beside mineral IN, biological particles are a potentially important source of atmospheric IN. The best-known biological IN are common plant-associated bacteria. The IN activity of these bacteria is induced by a surface protein on the outer cell membrane, which is fully characterized. In contrast, much less is known about the nature of fungal IN. The fungal genus Fusarium is widely spread throughout the earth. It belongs to the Ascomycota and is one of the most severe fungal pathogens. It can affect a variety of organisms from plants to animals including humans. INA of Fusarium was already described about 30 years ago and INA of Fusarium as well as other fungal genera is assumed to be mediated by proteins or at least to contain a proteinaceous compound. Although many efforts were made the precise INA machinery of Fusarium and other fungal species including the proteins and their corresponding genes remain unidentified. In this study preparations from living fungal samples of F. acuminatum were fractionated by liquid chromatography and IN active fractions were identified by freezing assays. SDS-page and de novo sequencing by mass spectrometry were used to identify the primary structure of the protein. Preliminary results show that the INA protein of F. acuminatum is contained in the early size exclusion chromatography fractions indicating a high molecular size. Moreover we could identify a single protein band from IN active fractions at 130-145 kDa corresponding to sizes of IN proteins from bacterial species. To our knowledge this is for the first time an isolation of a single protein from in vivo samples, which can be assigned as IN active from Fusarium.

  5. Optical emission of InAs nanowires

    International Nuclear Information System (INIS)

    Möller, M; De Lima Jr, M M; Cantarero, A; Chiaramonte, T; Cotta, M A; Iikawa, F

    2012-01-01

    Wurtzite InAs nanowire samples grown by chemical beam epitaxy have been analyzed by photoluminescence spectroscopy. The nanowires exhibit two main optical emission bands at low temperatures. They are attributed to the recombination of carriers in quantum well structures, formed by zincblende–wurtzite alternating layers, and to the donor–acceptor pair. The blue-shift observed in the former emission band when the excitation power is increased is in good agreement with the type-II band alignment between the wurtzite and zincblende sections predicted by previous theoretical works. When increasing the temperature and the excitation power successively, an additional band attributed to the band-to-band recombination from wurtzite InAs appears. We estimated a lower bound for the wurtzite band gap energy of approximately 0.46 eV at low temperature. (paper)

  6. Optical emission of InAs nanowires

    Science.gov (United States)

    Möller, M.; de Lima, M. M., Jr.; Cantarero, A.; Chiaramonte, T.; Cotta, M. A.; Iikawa, F.

    2012-09-01

    Wurtzite InAs nanowire samples grown by chemical beam epitaxy have been analyzed by photoluminescence spectroscopy. The nanowires exhibit two main optical emission bands at low temperatures. They are attributed to the recombination of carriers in quantum well structures, formed by zincblende-wurtzite alternating layers, and to the donor-acceptor pair. The blue-shift observed in the former emission band when the excitation power is increased is in good agreement with the type-II band alignment between the wurtzite and zincblende sections predicted by previous theoretical works. When increasing the temperature and the excitation power successively, an additional band attributed to the band-to-band recombination from wurtzite InAs appears. We estimated a lower bound for the wurtzite band gap energy of approximately 0.46 eV at low temperature.

  7. Electrical characterization of InAs thin films

    Energy Technology Data Exchange (ETDEWEB)

    Botha, L.; Shamba, P.; Botha, J.R. [Department of Physics, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa)

    2008-07-01

    It is known that parallel conduction as a result of surface and /or interface charge accumulation significantly shields the bulk electrical properties of InAs thin films when characterized using Hall measurements. This parallel conduction in InAs can be modeled by using the two-layer model of Nedoluha and Koch [Zeitschrift fuer Physik 132, 608 (1952)]; where an InAs epilayer is treated as consisting of two conductors connected in parallel viz. a bulk and a surface layer. Here, this two-layer model is used to simulate Hall coefficient and conductivity data of InAs thin films ranging from strongly n-doped (n=10{sup 18} cm{sup -3}) to strongly p-doped (p{proportional_to}10{sup 19} cm{sup -3}) material. Conventional Hall approximations, i.e. those that assume uniform conduction from a single band, are then used to predict the apparent carrier concentration and mobility that will be determined from conventional Hall measurements, with the aim of illustrating the error of such a simplified analysis of InAs Hall data. Results show that, in addition to ignoring parallel conduction, the approximations of conventional Hall data analysis have a further inadequacy for p-type InAs, in that the high electron to hole mobility ratio in InAs is not taken into account. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  8. Electrical characterization of InAs thin films

    International Nuclear Information System (INIS)

    Botha, L.; Shamba, P.; Botha, J.R.

    2008-01-01

    It is known that parallel conduction as a result of surface and /or interface charge accumulation significantly shields the bulk electrical properties of InAs thin films when characterized using Hall measurements. This parallel conduction in InAs can be modeled by using the two-layer model of Nedoluha and Koch [Zeitschrift fuer Physik 132, 608 (1952)]; where an InAs epilayer is treated as consisting of two conductors connected in parallel viz. a bulk and a surface layer. Here, this two-layer model is used to simulate Hall coefficient and conductivity data of InAs thin films ranging from strongly n-doped (n=10 18 cm -3 ) to strongly p-doped (p∝10 19 cm -3 ) material. Conventional Hall approximations, i.e. those that assume uniform conduction from a single band, are then used to predict the apparent carrier concentration and mobility that will be determined from conventional Hall measurements, with the aim of illustrating the error of such a simplified analysis of InAs Hall data. Results show that, in addition to ignoring parallel conduction, the approximations of conventional Hall data analysis have a further inadequacy for p-type InAs, in that the high electron to hole mobility ratio in InAs is not taken into account. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Growth and electrical characterization of Zn-doped InAs and InAs1-xSbx

    International Nuclear Information System (INIS)

    Venter, A.; Shamba, P.; Botha, L.; Botha, J.R.

    2009-01-01

    The electrical properties of Zn doped InAs and InAsSb layers grown on semi-insulating GaAs by metal organic vapour phase epitaxy, using dimethyl zinc as the p-type dopant source, have been studied. The influence of dopant flow rate, V/III ratio and substrate orientation on the electrical properties of these InAs and InAs 1-x Sb x layers have been studied at a few appropriate growth temperatures. A promising group V source, tertiary butyl arsenic was used as an alternative to arsenic hydride in the case of InAs growth. The electrical properties of the InAs and InAs 1-x Sb x epitaxial layers were mainly studied by the Hall effect. However, surface accumulation in these materials results in deceptive Hall results being extracted. A two layer model (assuming the layer to consist of two parallel conducting paths viz. surface and bulk) has therefore been used to extract sensible transport properties. In addition, conventional Hall measurements ignores the high electron to hole mobility ratio in InAs and InAsSb leading to erroneous transport properties.

  10. InAs based terahertz quantum cascade lasers

    Energy Technology Data Exchange (ETDEWEB)

    Brandstetter, Martin, E-mail: martin.brandstetter@tuwien.ac.at; Kainz, Martin A.; Krall, Michael; Schönhuber, Sebastian; Unterrainer, Karl [Photonics Institute and Center for Micro- and Nanostructures, Technische Universität Wien, Gusshausstrasse 27-29, 1040 Vienna (Austria); Zederbauer, Tobias; Schrenk, Werner; Andrews, Aaron Maxwell; Strasser, Gottfried [Institute for Solid State Electronics and Center for Micro- and Nanostructures, Technische Universität Wien, Floragasse 7, 1040 Vienna (Austria); Detz, Hermann [Austrian Academy of Sciences, Dr. Ignaz Seipel-Platz 2, 1010 Vienna (Austria)

    2016-01-04

    We demonstrate terahertz lasing emission from a quantum cascade structure, realized with InAs/AlAs{sub 0.16}Sb{sub 0.84} heterostructures. Due to the lower effective electron mass, InAs based active regions are expected to provide a higher optical gain compared to structures consisting of GaAs or InGaAs. The growth by molecular beam epitaxy enabled the fabrication of monolayer-thick barriers, required for the active region, which is based on a 3-well resonant phonon depletion design. Devices were processed in a double-metal waveguide geometry to ensure high mode confinement and low optical losses. Lasing emission at 3.8 THz was observed at liquid helium temperatures by applying a magnetic field perpendicular to the layered structure in order to suppress parasitic scattering channels. These results demonstrate the feasibility of InAs based active regions for terahertz quantum cascade lasers, potentially enabling higher operating temperatures.

  11. Past and Present Development of INA's Liberalisation and Privatisation

    International Nuclear Information System (INIS)

    Lesic, A.; Stimac, B.

    2001-01-01

    The paper deals with the historical development aspects of the Croatian oil and gas industry INA. It describes the period from the very start of oil and gas production to the data of establishment of the Croatian state and afterwards. Some important milestones and political and economic events that impacted the development of the Croatian oil industry are described and commented, including changes toward liberalisation and privatisation of the oil and gas sector. The paper emphasises the role of INA in the Croatian economy and proposes some solutions for the liberalisation process and privatisation of the company that could prevent undesirable effects of privatisation and protect the interests of Croatia in the energy sector which is one of the main sectors of economy having influence on other production and service sectors and their competitiveness.(author)

  12. INA's Preparations for Liberalised Energy Market and Privatisation

    International Nuclear Information System (INIS)

    Dragicevic, T.; Kolundzic, S.

    2001-01-01

    Before opening of the market, energy entities must carry out numerous preparations in order to be ready for challenges of a competitive environment. Some preparations refer to legal and organisational issues, but many of them encompass reengineering of business processes, cost reduction schemes and various improvement measures aimed at maintenance or acquisition of a competitive advantage. INA is actively pursuing some of the above measures, but now, by the end of 2001, we also have to deal with preparations for privatisation. These two processes have some important common elements, competitiveness being certainly one of them. INA must work toward improving its competitive strength in the gas sector, in refining, in marketing of oil products, but also in various supporting activities. However, there are constraints that we have to observe, mainly related to social issues.(author)

  13. 22 CFR 40.68 - Aliens subject to INA 222(g).

    Science.gov (United States)

    2010-04-01

    ... 22 Foreign Relations 1 2010-04-01 2010-04-01 false Aliens subject to INA 222(g). 40.68 Section 40... § 40.68 Aliens subject to INA 222(g). An alien who, under the provisions of INA 222(g), has voided a... new nonimmigrant visa unless the alien complies with the requirements in 22 CFR 41.101 (b) or (c...

  14. Komunikační mix Svatebního salonu INA

    OpenAIRE

    Rybníčková, Michala

    2015-01-01

    Rybníčková, M. Marketing mix for Wedding Boutique INA. Bachelor thesis, Brno: Mendel university in Brno, 2015 This Bechelor thesis focuses on the marketing mix for the company Wedding Boutique INA. Survey results are used to evaluate the effectiveness of marketing tools currently used by INA. Furthermore, the results are used to recommend improvements to the marketing mix. Thesis also includes calculation of costs and scheduling for the year 2015.

  15. Raman Scattering Study of Lattice Vibrations in the Type-II Superlattice InAs /InAs1 -xSbx

    Science.gov (United States)

    Liu, Henan; Zhang, Yong; Steenbergen, Elizabeth H.; Liu, Shi; Lin, Zhiyuan; Zhang, Yong-Hang; Kim, Jeomoh; Ji, Mi-Hee; Detchprohm, Theeradetch; Dupuis, Russell D.; Kim, Jin K.; Hawkins, Samuel D.; Klem, John F.

    2017-09-01

    The InAs /InAs1 -xSbx superlattice system distinctly differs from two well-studied superlattice systems GaAs /AlAs and InAs /GaSb in terms of electronic band alignment, common elements at the interface, and phonon spectrum overlapping of the constituents. This fact leads to the unique electronic and vibrational properties of the InAs /InAs1 -xSbx system when compared to the other two systems. In this work, we report a polarized Raman study of the vibrational properties of the InAs /InAs1 -xSbx superlattices (SLs) as well as selected InAs1 -xSbx alloys, all grown on GaSb substrates by either MBE or metalorganic chemical vapor deposition (MOCVD) from both the growth surface and cleaved edge. In the SL, from the (001) backscattering geometry, an InAs-like longitudinal optical (LO) mode is observed as the primary feature, and its intensity is found to increase with increasing Sb composition. From the (110) cleaved-edge backscattering geometry, an InAs-like transverse optical (TO) mode is observed as the main feature in two cross-polarization configurations, but an additional InAs-like "forbidden" LO mode is observed in two parallel-polarization configurations. The InAs1 -xSbx alloys lattice matched to the substrate (xSb˜0.09 ) grown by MBE are also found to exhibit the forbidden LO mode, implying the existence of some unexpected [001] modulation. However, the strained samples (xSb˜0.35 ) grown by MOCVD are found to behave like a disordered alloy. The primary conclusions are (1) the InAs-like LO or TO mode can be either a confined or quasiconfined mode in the InAs layers of the SL or extended mode of the whole structure depending on the Sb composition. (2) InAs /InAs1 -xSbx and InAs /GaSb SLs exhibit significantly different behaviors in the cleaved-edge geometry but qualitatively similar in the (001) geometry. (3) The appearance of the forbidden LO-like mode is a universal signature for SLs and bulk systems resulting from the mixing of phonon modes due to structural

  16. 20 CFR 668.340 - What are INA grantee allowable activities?

    Science.gov (United States)

    2010-04-01

    ... Customers § 668.340 What are INA grantee allowable activities? (a) The INA grantee may provide any services...; (3) Orientation to services available; (4) Initial assessment of skill levels, aptitudes, abilities... and skill competencies; (2) Adult mentoring; (3) Training opportunities; (4) Supportive services, as...

  17. 20 CFR 668.650 - Can INA grantees exclude segments of the eligible population?

    Science.gov (United States)

    2010-04-01

    ... eligible population? 668.650 Section 668.650 Employees' Benefits EMPLOYMENT AND TRAINING ADMINISTRATION... population? (a) No, INA grantees cannot exclude segments of the eligible population. INA grantees must document in their Two Year Plan that a system is in place to afford all members of the eligible population...

  18. Ag-catalyzed InAs nanowires grown on transferable graphite flakes

    DEFF Research Database (Denmark)

    Meyer-Holdt, Jakob; Kanne, Thomas; Sestoft, Joachim E.

    2016-01-01

    on exfoliated graphite flakes by molecular beam epitaxy. Ag catalyzes the InAs nanowire growth selectively on the graphite flakes and not on the underlying InAs substrates. This allows for easy transfer of the flexible graphite flakes with as-grown nanowire ensembles to arbitrary substrates by a micro-needle...

  19. One-dimensional quantum confinement effect modulated thermoelectric properties in InAs nanowires.

    Science.gov (United States)

    Tian, Yuan; Sakr, Mohammed R; Kinder, Jesse M; Liang, Dong; Macdonald, Michael J; Qiu, Richard L J; Gao, Hong-Jun; Gao, Xuan P A

    2012-12-12

    We report electrical conductance and thermopower measurements on InAs nanowires synthesized by chemical vapor deposition. Gate modulation of the thermopower of individual InAs nanowires with a diameter around 20 nm is obtained over T = 40-300 K. At low temperatures (T energy level broadening as the limiting factor in smearing out the 1D confinement enhanced thermoelectric power factor.

  20. Correlation between surface reconstruction and polytypism in InAs nanowire selective area epitaxy

    Science.gov (United States)

    Liu, Ziyang; Merckling, Clement; Rooyackers, Rita; Richard, Olivier; Bender, Hugo; Mols, Yves; Vila, María; Rubio-Zuazo, Juan; Castro, Germán R.; Collaert, Nadine; Thean, Aaron; Vandervorst, Wilfried; Heyns, Marc

    2017-12-01

    The mechanism of widely observed intermixing of wurtzite and zinc-blende crystal structures in InAs nanowire (NW) grown by selective area epitaxy (SAE) is studied. We demonstrate that the crystal structure in InAs NW grown by SAE can be controlled using basic growth parameters, and wurtzitelike InAs NWs are achieved. We link the polytypic InAs NWs SAE to the reconstruction of the growth front (111)B surface. Surface reconstruction study of InAs (111) substrate and the following homoepitaxy experiment suggest that (111) planar defect nucleation is related to the (1 × 1) reconstruction of InAs (111)B surface. In order to reveal it more clearly, a model is presented to correlate growth temperature and arsenic partial pressure with InAs NW crystal structure. This model considers the transition between (1 × 1) and (2 × 2) surface reconstructions in the frame of adatom atoms adsorption/desorption, and the polytypism is thus linked to reconstruction quantitatively. The experimental data fit well with the model, which highly suggests that surface reconstruction plays an important role in the polytypism phenomenon in InAs NWs SAE.

  1. Elastic properties and electron transport in InAs nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Migunov, Vadim

    2013-02-22

    The electron transport and elastic properties of InAs nanowires grown by chemical vapor deposition on InAs (001) substrate were studied experimentally, in-situ in a transmission electron microscope (TEM). A TEM holder allowing the measurement of a nanoforce while simultaneous imaging nanowire bending was used. Diffraction images from local areas of the wire were recorded to correlate elastic properties with the atomic structure of the nanowires. Another TEM holder allowing the application of electrical bias between the nanowire and an apex of a metallic needle while simultaneous imaging the nanowire in TEM or performing electron holography was used to detect mechanical vibrations in mechanical study or holographical observation of the nanowire inner potential in the electron transport studies. The combination of the scanning probe methods with TEM allows to correlate the measured electric and elastic properties of the nanowires with direct identification of their atomic structure. It was found that the nanowires have different atomic structures and different stacking fault defect densities that impacts critically on the elastic properties and electric transport. The unique methods, that were applied in this work, allowed to obtain dependencies of resistivity and Young's modulus of left angle 111 right angle -oriented InAs nanowires on defect density and diameter. It was found that the higher is the defect density the higher are the resistivity and the Young's modulus. Regarding the resistivity, it was deduced that the stacking faults increase the scattering of the electrons in the nanowire. These findings are consistent with the literature, however, the effect described by the other groups is not so pronounced. This difference can be attributed to the significant incompleteness of the physical models used for the data analysis. Regarding the elastic modulus, there are several mechanisms affecting the elasticity of the nanowires discussed in the thesis. It

  2. Polarized and resonant Raman spectroscopy on single InAs nanowires

    Science.gov (United States)

    Möller, M.; de Lima, M. M., Jr.; Cantarero, A.; Dacal, L. C. O.; Madureira, J. R.; Iikawa, F.; Chiaramonte, T.; Cotta, M. A.

    2011-08-01

    We report polarized Raman scattering and resonant Raman scattering studies on single InAs nanowires. Polarized Raman experiments show that the highest scattering intensity is obtained when both the incident and analyzed light polarizations are perpendicular to the nanowire axis. InAs wurtzite optical modes are observed. The obtained wurtzite modes are consistent with the selection rules and also with the results of calculations using an extended rigid-ion model. Additional resonant Raman scattering experiments reveal a redshifted E1 transition for InAs nanowires compared to the bulk zinc-blende InAs transition due to the dominance of the wurtzite phase in the nanowires. Ab initio calculations of the electronic band structure for wurtzite and zinc-blende InAs phases corroborate the observed values for the E1 transitions.

  3. Surface Preparation of InAs (110 Using Atomic Hydrogen

    Directory of Open Access Journals (Sweden)

    T.D. Veal

    2002-06-01

    Full Text Available Atomic hydrogen cleaning has been used to produce structurally and electronically damage-free InAs(110 surfaces.  X-ray photoelectron spectroscopy (XPS was used to obtain chemical composition and chemical state information about the surface, before and after the removal of the atmospheric contamination. Low energy electron diffraction (LEED and high-resolution electron-energy-loss spectroscopy (HREELS were also used, respectively, to determine the surface reconstruction and degree of surface ordering, and to probe the adsorbed contaminant vibrational modes and the collective excitations of the clean surface. Clean, ordered and stoichiometric  InAs(110-(1×1 surfaces were obtained by exposure to thermally generated atomic hydrogen at a substrate temperature as low as 400ºC.  Semi-classical dielectric theory analysis of HREEL spectra of the phonon and plasmon excitations of the clean surface indicate that no electronic damage or dopant passivation were induced by the surface preparation method.

  4. Mere zaštite pri eksploataciji mašina i opreme za aplikaciju pesticida

    OpenAIRE

    Dimitrovski, Zoran; Kukutanov, Risto; Gligorevic, Kosta; Oljaca, Mico

    2016-01-01

    Direktiva 2009/128/EC Evropskog parlamenta određuje okvir za sprovođenje Nacionalnog akcionog plana u svakoj državi, koji se odnosi na održljivoj upotrebi pesticida. Jedan deo directive dierktno uređuje upotrebu mašina i opreme za aplikaciju pesticida kao i njihovo pravilno i bezbedno korištenje. Imajuči u vidu da u Republici Makedoniji inspekcija i obuka farmera za pravilno i bezbedno korištenje ovih mašina nisu obavezne, javljaju se problemi oko održavanja mašina i trovanj...

  5. Self-Assembled InAs Nanowires as Optical Reflectors.

    Science.gov (United States)

    Floris, Francesco; Fornasari, Lucia; Marini, Andrea; Bellani, Vittorio; Banfi, Francesco; Roddaro, Stefano; Ercolani, Daniele; Rocci, Mirko; Beltram, Fabio; Cecchini, Marco; Sorba, Lucia; Rossella, Francesco

    2017-11-21

    Subwavelength nanostructured surfaces are realized with self-assembled vertically-aligned InAs nanowires, and their functionalities as optical reflectors are investigated. In our system, polarization-resolved specular reflectance displays strong modulations as a function of incident photon energy and angle. An effective-medium model allows one to rationalize the experimental findings in the long wavelength regime, whereas numerical simulations fully reproduce the experimental outcomes in the entire frequency range. The impact of the refractive index of the medium surrounding the nanostructure assembly on the reflectance was estimated. In view of the present results, sensing schemes compatible with microfluidic technologies and routes to innovative nanowire-based optical elements are discussed.

  6. Photoluminescence of chemically treated InAs (111)A

    Science.gov (United States)

    Eassa, N.; Coetsee, E.; Swart, H. C.; Venter, A.; Botha, J. R.

    2014-06-01

    Variable laser power and temperature dependent photoluminescence (PL) measurements were used to identify some of the optical transitions and impurity-related emissions for chemically treated (Br-methanol, (NH4)2S + S or [(NH4)2S/ (NH4)2SO4] + S solutions) or oxidised (annealed in oxygen) bulk n-InAs (111)A. A combination of PL and X-ray photoelectron spectroscopy (XPS) measurements before and after various treatments was used to identify the chemical nature of the impurities giving rise to bound exciton recombination in InAs (111). Band-to-band transitions have been observed at 0.4185 eV. In addition, two shallow neutral donor bound excitons ascribed to atomic oxygen (at 0.412 eV) and to sulphur (at 0.414 eV), have been detected after treatment.

  7. Direct Observation of Acoustic Oscillations in InAs Nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Mariager, Simon O.; Khakhulin, Dmitry; Lemke, Henrik T.; Kjær, Kasper S.; Guerin, Laurent; Nuccio, Laura; Sørensen, Claus B.; Nielsen, Martin M.; Feidenhans’l, Robert (Copenhagen); (ESRF)

    2010-09-02

    Time-resolved X-ray diffraction and optical reflectivity are used to directly measure three different acoustic oscillations of InAs nanowires. The oscillations are excited by a femtosecond laser pulse and evolve at three different time scales. We measure the absolute scale of the initial radial expansion of the fundamental breathing eigenmode and determine the frequency by transient optical reflectivity. For the extensional eigenmode we measure the oscillations of the average radial and axial lattice constants and determine the amplitude of oscillations and the average extension. Finally we observe a bending motion of the nanowires. The frequencies of the eigenmodes are in good agreements with predictions made by continuum elasticity theory and we find no difference in the speed of sound between the wurtzite nanowires and cubic bulk crystals, but the measured strain is influenced by the interaction between different modes. The wurtzite crystal structure of the nanowires however has an anisotropic thermal expansion.

  8. Optoelectronic properties of individually positioned InAs nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Overbeck, Jan; Brenneis, Andreas; Treu, Julian; Hertenberger, Simon; Abstreiter, Gerhard; Koblmueller, Gregor; Holleitner, Alexander [Walter Schottky Institut and Physik-Department, TU Muenchen, 85748 Garching (Germany)

    2013-07-01

    Small bandgap semiconducting nanowires offer a promising approach to fabricating nanoscale light-sensitive devices like broadband solar cells or mid-infrared photodetectors. We discuss the optoelectronic properties of individually positioned InAs nanowires on p-Si(111) substrates. The substrates exhibit a top layer of SiO{sub 2} which is structured via e-beam lithography creating holes in the oxide with a diameter of ∝80 nm. The nanowires are then grown vertically on the patterned substrates by solid-source molecular beam epitaxy. To fabricate optoelectronic devices, the nanowires are subsequently contacted via a thin, semitransparent metal film evaporated on top of an insulating layer (BCB). The p-Si substrate forms the second contact of the optoelectronic two-terminal devices. We discuss spatially resolved photocurrent measurements which give insights into the interplay of optoelectronic dynamics in single nanowires and in the Si-substrates.

  9. Electronic structure of GaAs with InAs (001) monolayer

    International Nuclear Information System (INIS)

    Tit, N.; Peressi, M.

    1995-04-01

    The effect on the electronic structure of an InAs monomolecular plane inserted in bulk GaAs is investigated theoretically. The (InAs) 1 (GaAs) n (001) strained superlattice is studied via ab-initio self-consistent pseudopotential calculations. Both electrons and holes are localized nearby the inserted InAs monolayer, which therefore acts as a quantum well for all the charge carriers. The small thickness of the inserted InAs slab is responsible of high confinement energies for the charge carriers, and therefore the interband electron-heavy-hole transition energy is close to the energy gap of the bulk GaAs, in agreement with recent experimental data. (author). 18 refs, 4 figs

  10. Defect reaction network in Si-doped InAs. Numerical predictions.

    Energy Technology Data Exchange (ETDEWEB)

    Schultz, Peter A. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2015-05-01

    This Report characterizes the defects in the def ect reaction network in silicon - doped, n - type InAs predicted with first principles density functional theory. The reaction network is deduced by following exothermic defect reactions starting with the initially mobile interstitial defects reacting with common displacement damage defects in Si - doped InAs , until culminating in immobile reaction p roducts. The defect reactions and reaction energies are tabulated, along with the properties of all the silicon - related defects in the reaction network. This Report serves to extend the results for the properties of intrinsic defects in bulk InAs as colla ted in SAND 2013 - 2477 : Simple intrinsic defects in InAs : Numerical predictions to include Si - containing simple defects likely to be present in a radiation - induced defect reaction sequence . This page intentionally left blank

  11. Electrical characterisation of Sn doped InAs grown by MOVPE

    Energy Technology Data Exchange (ETDEWEB)

    Shamba, P.; Botha, L.; Krug, T.; Venter, A.; Botha, J.R. [Department of Physics, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth (South Africa)

    2008-07-01

    The feasibility of tetraethyl tin (TESn) as an n-type dopant for InAs is investigated. The electrical properties of Sn doped InAs films grown on semi-insulating GaAs substrates by MOVPE are extensively studied as a function of substrate temperature, V/III ratio, substrate orientation and TESn flow rate. Results from this study show that Sn concentrations can be controlled over 2 orders of magnitude. The Sn doped InAs layers exhibit carrier concentrations between 2.7 x 10{sup 17} and 4.7 x 10{sup 19} cm{sup -3} with 77 K mobilities ranging from 12 000 to 1300 cm{sup 2}/Vs. Furthermore, the influence of the variation of these parameters on the structural properties of InAs are also reported. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  12. Oxidation and etching behaviors of the InAs surface in various acidic and basic chemical solutions

    Science.gov (United States)

    Na, Jihoon; Lee, Seunghyo; Lim, Sangwoo

    2017-04-01

    Indium arsenide (InAs) is the candidate of choice as a new channel material for application in future technologies beyond the Si-based electronic devices because it has a much higher electron mobility than silicon. In this study, the oxidation and etching behaviors of InAs (100) in various acidic and basic solutions, such as HF, HCl, H2SO4, NaOH, KOH, and NH4OH, were investigated. In addition, the effect of pH on the oxidation and etching reactions taking place on the InAs surface was studied using solutions with a pH ranging from 1 to 13. It was observed that the oxidation of the InAs surface was hindered in acidic solutions, which was attributed to the dissolution of the oxidized surface layer. In particular, the treatment of the InAs surface using a strongly acidic solution with a pH of less than 3 produced an oxide-free surface due to the predominant etching of the InAs surface. The addition of H2O2 to the acidic solutions greatly increased the etching rate of the InAs surface, which suggests that the oxidation process is the rate-limiting step in the sequence of reactions that occur during the etching of the InAs surface in acidic solutions. The etching of InAs was suppressed in neutral solutions, which resulted in the formation of a relatively thicker oxide layer on the surface, and mild etching of the InAs surface took place in basic solutions. However, in basic solutions, the addition of H2O2 did not significantly contribute to the increase of the oxidation state of the InAs surface; thus, its effect on the etching rate of InAs was smaller than in acidic solutions.

  13. Metalorganic vapour epitaxial growth and infrared characterisation of InAsSb and InAs on InAs substrates

    CSIR Research Space (South Africa)

    Baisitse, TR

    2006-07-01

    Full Text Available Motivation for the research: Interest exists in III-V semiconducting materials (InAs, GaSb, InSb and related alloys) for the detection of infrared radiation; Such materials could be used as alternatives for future infrared detectors and various...

  14. Electronic and optical properties of graphene-like InAs: An ab initio study

    Science.gov (United States)

    Sohrabi, Leila; Boochani, Arash; Ali Sebt, S.; Mohammad Elahi, S.

    2018-03-01

    The present work initially investigates structural, optical, and electronic properties of graphene-like InAs by using the full potential linear augmented plane wave method in the framework of density functional theory and is then compared with the bulk Indium Arsenide in the wurtzite phase. The lattice parameters are optimized with GGA-PBE and LDA approximations for both 2D- and 3D-InAs. In order to study the electronic properties of graphene-like InAs and bulk InAs in the wurtzite phase, the band gap is calculated by GGA-PBG and GGA-EV approximations. Moreover, optical parameters of graphene-like InAs and bulk InAs such as the real and imaginary parts of dielectric function, electron energy loss function, refractivity, extinction and absorption coefficients, and optical conductivity are investigated. Plasmonic frequencies of 2D- and 3D-InAs are also calculated by using maximum electron energy loss function and the roots of the real part of the dielectric function.

  15. X-ray diffraction analysis of InAs nanowires

    International Nuclear Information System (INIS)

    Davydok, Anton

    2013-01-01

    Semiconductor nanowires have attracted great interest as building blocks for future electronic and optoelectronic devices. The variability of the growth process opens the opportunity to control and combine the various properties tailoring for specific application. It was shown that the electrical and optical characteristics of the nanowires are strongly connected with their structure. Despite intensive research in this field, the growth process is still not fully understood. In particular, extensive real structure investigations are required. Most of the reports dedicated on the structural researches are based on the results of scanning electron microscopy (SEM) or transmission electron microscopy (TEM). SEM provides an image of the surface with nanostructures and is mainly used to describe the morphology of the sample, but it does not bring information about the internal structure, phase composition and defect structure. At the same time, the internal structure can be examined by TEM down to atomic scale. TEM image of good quality are very expensive due to the efforts in sample preparation and in localisation of a single object. All these aspects make the statistical structural analysis difficult. In the present work, X-ray diffraction analysis has been applied for structural investigation of InAs nanowires grown by different techniques. Using various X-ray diffraction geometries, the nanowire systems were investigated in terms of the lattice parameters, phase composition, strains and displacement fields and stacking defects. In particular, realizing grazing incidence diffraction and controlling the penetration depth of X-ray beam, we characterized sample series grown by Au-assisted metal organic phase epitaxy on GaAs [111]B substrate with different growth time. According to the results of SEM and X-ray investigations, a model of the growth process has been proposed. A more detailed analysis was performed on InAs nanowires grown by molecular beam epitaxy (MBE) on

  16. Self-catalysed growth of InAs nanowires on bare Si substrates by droplet epitaxy

    International Nuclear Information System (INIS)

    Anyebe, E.A.; Zhuang, Q.; Lawson, S.; Robson, A.J.; Kolosov, O.; Sanchez, A.M.; Ponomarenko, L.; Zhukov, A.

    2014-01-01

    We demonstrate the self-catalyst growth of vertically aligned InAs nanowires on bare Si(111) by droplet epitaxy. The growth conditions of indium droplets suitable for nucleation and growth of nanowires have been identified. We have then realized vertically aligned and non-tapered InAs nanowires on bare Si(111) substrates through optimal indium droplets. It was found that the lateral dimensions and density of nano-wires are defined by the indium droplets. This technique unravels a controllable, cost-effective and time-efficient route to fabricating functional monolithic hybrid structures of InAs nanowires on silicon. (copyright 2014 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  17. InAs film grown on Si(111) by metal organic vapor phase epitaxy

    International Nuclear Information System (INIS)

    Caroff, P; Jeppsson, M; Mandl, B; Wernersson, L-E; Wheeler, D; Seabaugh, A; Keplinger, M; Stangl, J; Bauer, G

    2008-01-01

    We report the successful growth of high quality InAs films directly on Si(111) by Metal Organic Vapor Phase Epitaxy. A nearly mirror-like and uniform InAs film is obtained at 580 0 C for a thickness of 2 μm. We measured a high value of the electron mobility of 5100 cm 2 /Vs at room temperature. The growth is performed using a standard two-step procedure. The influence of the nucleation layer, group V flow rate, and layer thickness on the electrical and morphological properties of the InAs film have been investigated. We present results of our studies by Atomic Force Microscopy, Scanning Electron Microscopy, electrical Hall/van der Pauw and structural X-Ray Diffraction characterization

  18. InAs migration on released, wrinkled InGaAs membranes used as virtual substrate

    International Nuclear Information System (INIS)

    Filipe Covre da Silva, S; Lanzoni, E M; De Araujo Barboza, V; Deneke, Ch; Malachias, A; Kiravittaya, S

    2014-01-01

    Partly released, relaxed and wrinkled InGaAs membranes are used as virtual substrates for overgrowth with InAs. Such samples exhibit different lattice parameters for the unreleased epitaxial parts, the released flat, back-bond areas and the released wrinkled areas. A large InAs migration towards the released membrane is observed with a material accumulation on top of the freestanding wrinkles during overgrowth. A semi-quantitative analysis of the misfit strain shows that the material migrates to the areas of the sample with the lowest misfit strain, which we consider as the areas of the lowest chemical potential of the surface. Material migration is also observed for the edge-supported, freestanding InGaAs membranes found on these samples. Our results show that the released, wrinkled nanomembranes offer a growth template for InAs deposition that fundamentally changes the migration behavior of the deposited material on the growth surface. (paper)

  19. The Congress and the INA Trials, 1945-50: a Contest over the Perception of ‘Nationalist’ Politics

    NARCIS (Netherlands)

    Alpes, M.J.

    2007-01-01

    Whilst during the war the Indian National Army (hereafter INA) could be charged with having been the ‘puppet army’ of a fascist regime, the INA was brought firmly into the realms of anti-colonial and nationalist discourse after the war. Despite its earlier very distanced position, the Congress chose

  20. Growth of InAs Quantum Dots on Germanium Substrate Using Metal Organic Chemical Vapor Deposition Technique

    Directory of Open Access Journals (Sweden)

    Tyagi Renu

    2009-01-01

    Full Text Available Abstract Self-assembled InAs quantum dots (QDs were grown on germanium substrates by metal organic chemical vapor deposition technique. Effects of growth temperature and InAs coverage on the size, density, and height of quantum dots were investigated. Growth temperature was varied from 400 to 450 °C and InAs coverage was varied between 1.40 and 2.35 monolayers (MLs. The surface morphology and structural characteristics of the quantum dots analyzed by atomic force microscope revealed that the density of the InAs quantum dots first increased and then decreased with the amount of InAs coverage; whereas density decreased with increase in growth temperature. It was observed that the size and height of InAs quantum dots increased with increase in both temperature and InAs coverage. The density of QDs was effectively controlled by growth temperature and InAs coverage on GaAs buffer layer.

  1. Wavelength tuning of InAs quantum dots grown on InP (100) by chemical-beam epitaxy

    International Nuclear Information System (INIS)

    Gong, Q.; Noetzel, R.; Veldhoven, P.J. van; Eijkemans, T.J.; Wolter, J.H.

    2004-01-01

    We report on an effective way to continuously tune the emission wavelength of InAs quantum dots (QDs) grown on InP (100) by chemical-beam epitaxy. The InAs QD layer is embedded in a GaInAsP layer lattice matched to InP. With an ultrathin GaAs layer inserted between the InAs QD layer and the GaInAsP buffer, the peak wavelength from the InAs QDs can be continuously tuned from above 1.6 μm down to 1.5 μm at room temperature. The major role of the thin GaAs layer is to greatly suppress the As/P exchange during the deposition of InAs and subsequent growth interruption under arsenic flux, as well as to consume the segregated surface In layer floating on the GaInAsP buffer layer

  2. Spin effects in InAs self-assembled quantum dots

    Directory of Open Access Journals (Sweden)

    Brasil Maria

    2011-01-01

    Full Text Available Abstract We have studied the polarized resolved photoluminescence in an n-type resonant tunneling diode (RTD of GaAs/AlGaAs which incorporates a layer of InAs self-assembled quantum dots (QDs in the center of a GaAs quantum well (QW. We have observed that the QD circular polarization degree depends on applied voltage and light intensity. Our results are explained in terms of the tunneling of minority carriers into the QW, carrier capture by InAs QDs and bias-controlled density of holes in the QW.

  3. Hall and thermoelectric evaluation of p-type InAs

    Energy Technology Data Exchange (ETDEWEB)

    Wagener, M.C., E-mail: magnus.wagener@nmmu.ac.z [Department of Physics, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa); Wagener, V.; Botha, J.R. [Department of Physics, Nelson Mandela Metropolitan University, Port Elizabeth (South Africa)

    2009-12-15

    This paper compares the galvanometric and thermoelectric evaluation of the electrical characteristics of narrow gap semiconductors. In particular, the influence of a surface inversion layer is incorporated into the analysis of the temperature-dependent Hall and thermoelectric measurements of p-type InAs. The temperature at which the Seebeck coefficient of p-type material changes sign is shown to be unaffected by the presence of degenerate conduction paths. This finding consequently facilitated the direct determination of the acceptor density of lightly doped thin film InAs.

  4. Hall and thermoelectric evaluation of p-type InAs

    International Nuclear Information System (INIS)

    Wagener, M.C.; Wagener, V.; Botha, J.R.

    2009-01-01

    This paper compares the galvanometric and thermoelectric evaluation of the electrical characteristics of narrow gap semiconductors. In particular, the influence of a surface inversion layer is incorporated into the analysis of the temperature-dependent Hall and thermoelectric measurements of p-type InAs. The temperature at which the Seebeck coefficient of p-type material changes sign is shown to be unaffected by the presence of degenerate conduction paths. This finding consequently facilitated the direct determination of the acceptor density of lightly doped thin film InAs.

  5. Temperature dependent properties of InSb and InAs nanowire field-effect transistors

    Science.gov (United States)

    Nilsson, Henrik A.; Caroff, Philippe; Thelander, Claes; Lind, Erik; Karlström, Olov; Wernersson, Lars-Erik

    2010-04-01

    We present temperature dependent electrical measurements on InSb and InAs nanowire field-effect transistors (FETs). The FETs are fabricated from InAs/InSb heterostructure nanowires, where one complete transistor is defined within each of the two segments. Both the InSb and the InAs FETs are n-type with good current saturation and low voltage operation. The off-current for the InSb FET shows a strong temperature dependence, which we attribute to a barrier lowering due to an increased band-to-band tunneling in the drain part of the channel.

  6. Intrinsic quantum dots in InAs nanowires

    International Nuclear Information System (INIS)

    Weis, Karl Martin Darius

    2013-01-01

    This work deals with InAs nanowire field effect transistors in back gate configuration. In such devices, quantum dots can form at low temperatures in the order of magnitude of a few Kelvin. These dots are henceforth referred to as intrinsic as they are not intentionally defined by electrodes. For the interpretation of their stability diagrams, a thorough knowledge of the structure and transport properties of the nanowires is required. Therefore, first of all, the influence of growth method and doping on the transport properties is studied at room temperature. The wires are grown by two types of metal-organic vapour phase epitaxy: a selective-area (SA-MOVPE) and an Au-catalyzed vapour-liquid-solid method (VLS-MOVPE). Transport data shows that the background doping of VLS-MOVPE wires is higher than for SA-MOVPE wires, but the variability of the transport properties is lower. The polytypism of the SA-MOVPE wires (they are composed of wurtzite and zinc blende segments) is a possible explanation for the second observation. Furthermore, it is shown that the measured transport properties significantly depend on the dielectric environment of the nanowires and on the way the electrical measurements are done (two- or four-terminal configuration). The conductivity is tunable via doping and the gate voltage. Conductivity measurements in the temperature range from 10 K to 300 K show that different transport regimes can occur (partially metallic behaviour for sufficiently high conductivity, otherwise purely semiconducting behaviour). This is attributed to different positions of the Fermi level and thus, a different effect of potential fluctuations. If conductivity and temperature are sufficiently low, the onset of Coulomb blockade is observed for semiconducting samples. It is even possible to tune the very same sample to different regimes via the gate voltage. The semiconducting behaviour observed in many samples contradicts the Thomas-Fermi theory. This is attributed to the

  7. Vertical Hole Transport and Carrier Localization in InAs /InAs1 -xSbx Type-II Superlattice Heterojunction Bipolar Transistors

    Science.gov (United States)

    Olson, B. V.; Klem, J. F.; Kadlec, E. A.; Kim, J. K.; Goldflam, M. D.; Hawkins, S. D.; Tauke-Pedretti, A.; Coon, W. T.; Fortune, T. R.; Shaner, E. A.; Flatté, M. E.

    2017-02-01

    Heterojunction bipolar transistors are used to measure vertical hole transport in narrow-band-gap InAs /InAs1 -xSbx type-II superlattices (T2SLs). Vertical hole mobilities (μh) are reported and found to decrease rapidly from 360 cm2/V s at 120 K to approximately 2 cm2/V s at 30 K, providing evidence that holes are confined to localized states near the T2SL valence-miniband edge at low temperatures. Four distinct transport regimes are identified: (1) pure miniband transport, (2) miniband transport degraded by temporary capture of holes in localized states, (3) hopping transport between localized states in a mobility edge, and (4) hopping transport through defect states near the T2SL valence-miniband edge. Region (2) is found to have a thermal activation energy of ɛ2=36 meV corresponding to the energy range of a mobility edge. Region (3) is found to have a thermal activation energy of ɛ3=16 meV corresponding to the hopping transport activation energy. This description of vertical hole transport is analogous to electronic transport observed in disordered amorphous semiconductors displaying Anderson localization. For the T2SL, we postulate that localized states are created by disorder in the group-V alloy of the InAs1 -xSbx hole well causing fluctuations in the T2SL valence-band energy.

  8. Low radiation level detection with room temperature InAs detector

    Science.gov (United States)

    Makai, Janos P.; Makai, Tamas

    2014-08-01

    Recently, room temperature or near room temperature InAs detectors are widely used in laser warning receivers, process control monitors, temperature sensors, etc. requiring linear operation over many decades of the sensitivity range. The linearity of zero biased Si, InGaAs and Ge detectors is thoroughly discussed in the literature, contrary to InAs detectors. In an earlier work of the authors it has been demonstrated that applying a bootstrap circuit to a Ge detector - depending on the frequency of the operation - will virtually increase the shunt resistance of the detector by 3-6 decades compared to the detector alone. In the present work, a similar circuitry was applied to a room temperature InAs detector, the differences between the bootstrapped Ge and bootstrapped InAs detector are underlined. It is shown, how the bootstrap circuit channels the photogenerated current to the feedback impedance decreasing with many decades the detectable low level limit of the detector - I/V converter unit. The linearity improvement results are discussed as a function of the chopping frequency, calculated and measured values are compared, the noise sources are analyzed and noise measurement results are presented.

  9. Selective-Area Growth of InAs Nanowires on Ge and Vertical Transistor Application.

    Science.gov (United States)

    Tomioka, Katsuhiro; Izhizaka, Fumiya; Fukui, Takashi

    2015-11-11

    III-V compound semiconductor and Ge are promising channel materials for future low-power and high-performance integrated circuits. A heterogeneous integration of these materials on the same platform, however, raises serious problem owing to a huge mismatch of carrier mobility. We proposed direct integration of perfectly vertically aligned InAs nanowires on Ge as a method for new alternative integrated circuits and demonstrated a high-performance InAs nanowire-vertical surrounding-gate transistor. Virtually 100% yield of vertically aligned InAs nanowires was achieved by controlling the initial surface of Ge and high-quality InAs nanowires were obtained regardless of lattice mismatch (6.7%). The transistor performance showed significantly higher conductivity with good gate control compared to Si-based conventional field-effect transistors: the drain current was 0.65 mA/μm, and the transconductance was 2.2 mS/μm at drain-source voltage of 0.50 V. These demonstrations are a first step for building alternative integrated circuits using vertical III-V/multigate planar Ge FETs.

  10. Quantum efficiency and oscillator strength of site-controlled InAs quantum dots

    DEFF Research Database (Denmark)

    Albert, F.; Stobbe, Søren; Schneider, C.

    2010-01-01

    We report on time-resolved photoluminescence spectroscopy to determine the oscillator strength (OS) and the quantum efficiency (QE) of site-controlled InAs quantum dots nucleating on patterned nanoholes. These two quantities are determined by measurements on site-controlled quantum dot (SCQD...

  11. Towards quantitative three-dimensional characterisation of InAs quantum dots

    DEFF Research Database (Denmark)

    Kadkhodazadeh, Shima; Semenova, Elizaveta; Kuznetsova, Nadezda

    2011-01-01

    InAs quantum dots (QDs) grown on InP or InGaAsP are used for optical communication applications operating in the 1.3 – 1.55 μm wavelength range. It is generally understood that the optical properties of such QDs are highly dependent on their three-dimensional structural and chemical profiles...

  12. Atomic resolution imaging of in situ InAs nanowire dissolution at elevated temperature

    DEFF Research Database (Denmark)

    Pennington, Robert S.; Jinschek, Joerg; Wagner, Jakob Birkedal

    2010-01-01

    We present a preliminary study of the in situ heating of InAs nanowires in a gaseous environment in an environmental transmission electron microscope Nanowire dissolution, accompanied by dynamic reshaping of crystalline Au-containing catalyst particles at the ends of the wires, is observed...

  13. Growth of InAs Wurtzite Nanocrosses from Hexagonal and Cubic Basis

    DEFF Research Database (Denmark)

    Krizek, Filip; Kanne, Thomas; Razmadze, Davydas

    2017-01-01

    Epitaxially connected nanowires allow for the design of electron transport experiments and applications beyond the standard two terminal device geometries. In this Letter, we present growth methods of three distinct types of wurtzite structured InAs nanocrosses via the vapor-liquid-solid mechanis...

  14. Prediction of Disease Case Severity Level To Determine INA CBGs Rate

    Science.gov (United States)

    Puspitorini, Sukma; Kusumadewi, Sri; Rosita, Linda

    2017-03-01

    Indonesian Case-Based Groups (INA CBGs) is case-mix payment system using software grouper application. INA CBGs consisting of four digits code where the last digits indicating the severity level of disease cases. Severity level influence by secondary diagnosis (complications and co-morbidity) related to resource intensity level. It is medical resources used to treat a hospitalized patient. Objectives of this research is developing decision support system to predict severity level of disease cases and illustrate INA CBGs rate by using data mining decision tree classification model. Primary diagnosis (DU), first secondary diagnosis (DS 1), and second secondary diagnosis (DS 2) are attributes that used as input of severity level. The training process using C4.5 algorithm and the rules will represent in the IF-THEN form. Credibility of the system analyzed through testing process and confusion matrix present the results. Outcome of this research shows that first secondary diagnosis influence significant to form severity level predicting rules from new disease cases and INA CBGs rate illustration.

  15. Physical processes of current gain in InAs bipolar junction transistors

    Science.gov (United States)

    Wu, X.; Averett, K. L.; Maimon, S.; Koch, M. W.; Wicks, G. W.

    2004-01-01

    InAs bipolar junction transistors (BJTs), grown by molecular beam epitaxy, are reported with common emitter current gains ( β's) as large as 400. The factors affecting the common emitter current gain have been studied by estimating the magnitudes of the base transport factor ( αT) and emitter injection efficiency ( γ). This has been accomplished by studying a sequence of InAs BJTs with varying emitter doping densities, NE. Minority carrier diffusion length in the base ( LB), αT, and γ have been extracted from measured electrical characteristics. The results of the study of these InAs BJTs are as follows: L B≈0.4 μm, αT≈98% and γ ranges from 92% to nearly 100% depending on NE. This knowledge of the magnitudes of the injection efficiencies suggests when it would be useful to move from the simple BJT structure to the more advanced heterojunction bipolar transistor (HBT) structure. Lower γ BJTs would be improved, however high- γ BJTs would benefit little, by the use of the widegap emitters of HBTs. The method developed here to estimate γ, αT and LB is not specific to InAs BJTs, but should be useful for study of BJTs and HBTs in any material system.

  16. Quantification of Discrete Oxide and Sulfur Layers on Sulfur-Passivated InAs by XPS

    National Research Council Canada - National Science Library

    Petrovykh, D. Y; Sullivan, J. M; Whitman, L. J

    2005-01-01

    .... The S-passivated InAs(001) surface can be modeled as a sulfur-indium-arsenic layer-cake structure, such that characterization requires quantification of both arsenic oxide and sulfur layers that are at most a few monolayers thick...

  17. Surface Reconstruction Phase Diagrams for InAs, AlSb, and GaSb

    National Research Council Canada - National Science Library

    Bracker, A. S; Yang, M. J; Bnnett, B. R; Culbertson, J. C; Moore, W. J

    2000-01-01

    ... for optimizing growth conditions. Phase boundaries for InAs (0 0 1) [(2*4)->(4*2)], AlSb (0 0 1) [c(4*4)->(1*3)], and GaSb (0 0 1) [(2*5)_>(1*3)] are presented as a function of substrate temperature and Group V-limited growth rate...

  18. Pathogenic and Ice-Nucleation Active (INA) Bacteria causing Dieback of Willows in Short Rotation Forestry

    Energy Technology Data Exchange (ETDEWEB)

    Nejad, Pajand

    2005-03-01

    To find out whether bacteria isolated from diseased plant parts can be the main causal agent for the dieback appearing in Salix energy forestry plantations in Sweden during the last few years, and if the joint effects of bacteria and frost injury are synergistic, extensive sampling of shoots from diseased Salix plants was performed. We performed several laboratory and greenhouse investigations and used evaluation techniques on the functions of the Ice-Nucleation Active (INA) bacteria. We carried out a comparison between spring and autumn bacterial communities isolated from within (endophytically) and surface (epiphytically) plant tissues of Salix viminalis. Seasonal variation of bacteria in willow clones with different levels of frost sensitivity and symptoms of bacterial damage was also investigated. We further focussed on possible effect of fertilisation and nutrient availability on the bacterial community in relation to plant dieback in Estonian willow plantations. The identification and detection of INA bacteria which cause damage in combination with frost to willow (Salix spp) plants in late fall, winter and spring was performed using BIOLOG MicroPlate, biochemical tests, selective INA primers and 16S rDNA analysis. To distinguish the character for differentiation between these bacteria morphologically and with respect to growing ability different culture media were used. We studied the temperature, at which ice nucleation occurred for individual bacteria, estimated the population of INA bacteria, effect of growth limiting factors, and evaluated the effect of chemical and physical agents for disruption and possible inhibition of INA among individual bacterial strains. The concentration of carbon, nitrogen and phosphorus on INA is discussed. We demonstrate that among the bacterial isolates recovered from the willow plantations, there were many that were capable of ice nucleation at temperatures between -2 and -10 deg C, many that were capable of inducing a

  19. Ligands in PSI structures

    International Nuclear Information System (INIS)

    Kumar, Abhinav; Chiu, Hsiu-Ju; Axelrod, Herbert L.; Morse, Andrew; Elsliger, Marc-André; Wilson, Ian A.; Deacon, Ashley

    2010-01-01

    A survey of the types and frequency of ligands that are bound to PSI structures is analyzed as well as their utility in functional annotation of previously uncharacterized proteins. Approximately 65% of PSI structures report some type of ligand(s) that is bound in the crystal structure. Here, a description is given of how such ligands are handled and analyzed at the JCSG and a survey of the types, variety and frequency of ligands that are observed in the PSI structures is also compiled and analyzed, including illustrations of how these bound ligands have provided functional clues for annotation of proteins with little or no previous experimental characterization. Furthermore, a web server was developed as a tool to mine and analyze the PSI structures for bound ligands and other identifying features

  20. Direct evidence of strain transfer for InAs island growth on compliant Si substrates

    Energy Technology Data Exchange (ETDEWEB)

    Marçal, L. A. B.; Magalhães-Paniago, R.; Malachias, Angelo, E-mail: angeloms@fisica.ufmg.br [Universidade Federal de Minas Gerais, Av. Antonio Carlos 6627, CEP 31270-901, Belo Horizonte (Brazil); Richard, M.-I. [European Synchrotron (ESRF), ID01 beamline, CS 40220, 38043 Grenoble Cedex 9 (France); Aix-Marseille University, IM2NP-CNRS, Faculté des Sciences de St Jérôme, 13397 Marseille (France); Cavallo, F. [Center for High Technology Materials, University of New Mexico, 1313 Goddard St., Albuquerque, New Mexico 87106 (United States); University of Wisconsin-Madison, 1500 Engineering Drive, Madison, Wisconsin 53706 (United States); Lagally, M. G. [University of Wisconsin-Madison, 1500 Engineering Drive, Madison, Wisconsin 53706 (United States); Schmidt, O. G. [Institute for Integrative Nanosciences, IFW-Dresden, D-01171 Dresden (Germany); Schülli, T. Ü. [European Synchrotron (ESRF), ID01 beamline, CS 40220, 38043 Grenoble Cedex 9 (France); Deneke, Ch. [Laboratório Nacional de Nanotecnologia (LNNano/CNPEM), C.P. 6192, CEP 13083-970, Campinas (Brazil)

    2015-04-13

    Semiconductor heteroepitaxy on top of thin compliant layers has been explored as a path to make inorganic electronics mechanically flexible as well as to integrate materials that cannot be grown directly on rigid substrates. Here, we show direct evidences of strain transfer for InAs islands on freestanding Si thin films (7 nm). Synchrotron X-ray diffraction measurements using a beam size of 300 × 700 nm{sup 2} can directly probe the strain status of the compliant substrate underneath deposited islands. Using a recently developed diffraction mapping technique, three-dimensional reciprocal space maps were reconstructed around the Si (004) peak for specific illuminated positions of the sample. The strain retrieved was analyzed using continuous elasticity theory via Finite-element simulations. The comparison of experiment and simulations yields the amount of strain from the InAs islands, which is transferred to the compliant Si thin film.

  1. On the processing of InAs and InSb photodiode applications

    Energy Technology Data Exchange (ETDEWEB)

    Odendaal, V.; Botha, J.R. [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Nelson Mandela Metropolitan University, Port Elizabeth 6031 (South Africa); Auret, F.D. [Department of Physics, University of Pretoria, Lynnwood road, Hillcrest, Pretoria 0002 (South Africa)

    2008-07-01

    In this paper, potential methods for the surface passivation of InSb and InAs material, covering both compositional extremes of the promising narrow band gap semiconductor InAsSb, are evaluated. Surface states, mostly due to dangling bonds and exposure to the atmosphere, create generation-recombination centres that negatively influence the dark current, stability, efficiency and related noise characteristics of photosensitive devices fabricated from these materials. The effect of various surface treatments, including sulphuric acid based etching, lactic acid based etching, KOH anodising and Na{sub 2}S anodising, on the relative number of surface states is deduced by evaluating the capacitance versus voltage characteristics of metal-insulator-semiconductor structures fabricated on InAs and InSb. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. On the processing of InAs and InSb photodiode applications

    International Nuclear Information System (INIS)

    Odendaal, V.; Botha, J.R.; Auret, F.D.

    2008-01-01

    In this paper, potential methods for the surface passivation of InSb and InAs material, covering both compositional extremes of the promising narrow band gap semiconductor InAsSb, are evaluated. Surface states, mostly due to dangling bonds and exposure to the atmosphere, create generation-recombination centres that negatively influence the dark current, stability, efficiency and related noise characteristics of photosensitive devices fabricated from these materials. The effect of various surface treatments, including sulphuric acid based etching, lactic acid based etching, KOH anodising and Na 2 S anodising, on the relative number of surface states is deduced by evaluating the capacitance versus voltage characteristics of metal-insulator-semiconductor structures fabricated on InAs and InSb. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  3. Studies on the controlled growth of InAs nanostructures on scission surfaces

    International Nuclear Information System (INIS)

    Bauer, J.

    2006-01-01

    The aim of this thesis was the controlled alignment of self-assembled InAs nano-structures on a {110}-oriented surface. The surface is prestructured with the atomic precision offered by molecular beam epitaxy, using the cleaved edge overgrowth-technique. On all samples grown within this work, the epitaxial template in the first growth step was deposited on a (001)GaAs substrate, while the InAs-layer forming the nanostructures during the second growth step was grown on cleaved {110}-GaAs surfaces. Atomic Force Microscopy (AFM) investigations demonstrate the formation of quantum dot (QD)-like nanostructures on top of the AlAs-stripes. X-ray diffraction measurements on large arrays of aligned quantum dots demonstrate that the quantum dots are formed of pure InAs. First investigations on the optical properties of these nanostructures were done using microphotoluminescence-spectroscopy with both high spatial and spectral resolution. (orig.)

  4. Electron transport in InAs nanowires and heterostructure nanowire devices

    Science.gov (United States)

    Thelander, C.; Björk, M. T.; Larsson, M. W.; Hansen, A. E.; Wallenberg, L. R.; Samuelson, L.

    2004-09-01

    Nanowires in the InAs/InP material system are grown with catalyst-assisted chemical beam epitaxy. Ohmic contacts are then fabricated to selected wires, allowing electron transport measurements to be carried out at room-temperature as well as at low T. InAs nanowires show strong quantum confinement effects, where thin wires (Heterostructure barriers of InP are also incorporated into InAs wires to produce resonant tunneling diodes and single-electron transistors (SETs) with different dot lengths. Wires containing dots with a length of 100 nm function as ideal SETs, whereas the transport in wires with 15 nm long dots is strongly governed by quantum confinement and resonant tunneling. For the smaller dots it is possible to observe electron transport through excited states.

  5. Effects of crossed states on photoluminescence excitation spectroscopy of InAs quantum dots

    Directory of Open Access Journals (Sweden)

    Lin Chien-Hung

    2011-01-01

    Full Text Available Abstract In this report, the influence of the intrinsic transitions between bound-to-delocalized states (crossed states or quasicontinuous density of electron-hole states on photoluminescence excitation (PLE spectra of InAs quantum dots (QDs was investigated. The InAs QDs were different in size, shape, and number of bound states. Results from the PLE spectroscopy at low temperature and under a high magnetic field (up to 14 T were compared. Our findings show that the profile of the PLE resonances associated with the bound transitions disintegrated and broadened. This was attributed to the coupling of the localized QD excited states to the crossed states and scattering of longitudinal acoustical (LA phonons. The degree of spectral linewidth broadening was larger for the excited state in smaller QDs because of the higher crossed joint density of states and scattering rate.

  6. Shubnikov-de Haas effect study of InAs after transmutation doping at low temperatures

    International Nuclear Information System (INIS)

    Gerstenberg, H.; Mueller, P.

    1990-01-01

    Degenerate InAs single crystals have been irradiated by thermal neutrons below 6 K. The Shubnikov-de Haas effect and the electrical resistivity have been measured as a function of the neutron dose and the annealing temperature. The effects of transmutation doping and simultaneous introduction of lattice defects have been analysed in terms of the conduction electron density and the scattering rates τ ρ -1 - ρne 2 /m * and τ x -1 2πkub(B)X/h/2π (where X is the Dingle temperature). The measured conduction electron density after irradiation and thermal annealing agreed well with the values calculated from the experimental and materials parameters. The effects of radiation damage may qualitatively be explained assuming neutral In vacancies to be the most common type of defect in thermal-neutron-irradiated InAs. A comparison with similar experiments on InSb is given. (author)

  7. Static and low frequency noise characterization of ultra-thin body InAs MOSFETs

    Science.gov (United States)

    Karatsori, T. A.; Pastorek, M.; Theodorou, C. G.; Fadjie, A.; Wichmann, N.; Desplanque, L.; Wallart, X.; Bollaert, S.; Dimitriadis, C. A.; Ghibaudo, G.

    2018-05-01

    A complete static and low frequency noise characterization of ultra-thin body InAs MOSFETs is presented. Characterization techniques, such as the well-known Y-function method established for Si MOSFETs, are applied in order to extract the electrical parameters and study the behavior of these research grade devices. Additionally, the Lambert-W function parameter extraction methodology valid from weak to strong inversion is also used in order to verify its applicability in these experimental level devices. Moreover, a low-frequency noise characterization of the UTB InAs MOSFETs is presented, revealing carrier trapping/detrapping in slow oxide traps and remote Coulomb scattering as origin of 1/f noise, which allowed for the extraction of the oxide trap areal density. Finally, Lorentzian-like noise is also observed in the sub-micron area devices and attributed to both Random Telegraph Noise from oxide individual traps and g-r noise from the semiconductor interface.

  8. Nonlinear absorption and transmission properties of Ge, Te and InAs using tuneable IR FEL

    Energy Technology Data Exchange (ETDEWEB)

    Amirmadhi, F.; Becker, K.; Brau, C.A. [Vanderbilt Univ., Nashville, TN (United States)

    1995-12-31

    Nonlinear absorption properties of Ge, Te and InAs are being investigated using the transmission of FEL optical pulses through these semiconductors (z-scan method). Wavelength, intensity and macropulse dependence are used to differentiate between two-photon and free-carrier absorption properties of these materials. Macropulse dependence is resolved by using a Pockles Cell to chop the 4-{mu}s macropulse down to 100 ns. Results of these experiments will be presented and discussed.

  9. Optimization of self-catalyzed InAs Nanowires on flexible graphite for photovoltaic infrared photodetectors

    Science.gov (United States)

    Anyebe, Ezekiel A.; Sandall, I.; Jin, Z. M.; Sanchez, Ana M.; Rajpalke, Mohana K.; Veal, Timothy D.; Cao, Y. C.; Li, H. D.; Harvey, R.; Zhuang, Q. D.

    2017-04-01

    The recent discovery of flexible graphene monolayers has triggered extensive research interest for the development of III-V/graphene functional hybrid heterostructures. In order to fully exploit their enormous potential in device applications, it is essential to optimize epitaxial growth for the precise control of nanowire geometry and density. Herein, we present a comprehensive growth study of InAs nanowires on graphitic substrates by molecular beam epitaxy. Vertically well-aligned and thin InAs nanowires with high yield were obtained in a narrow growth temperature window of 420-450 °C within a restricted domain of growth rate and V/III flux ratio. The graphitic substrates enable high nanowire growth rates, which is favourable for cost-effective device fabrication. A relatively low density of defects was observed. We have also demonstrated InAs-NWs/graphite heterojunction devices exhibiting rectifying behaviour. Room temperature photovoltaic response with a cut-off wavelength of 3.4 μm was demonstrated. This elucidates a promising route towards the monolithic integration of InAs nanowires with graphite for flexible and functional hybrid devices.

  10. Fermi energy dependence of the optical emission in core/shell InAs nanowire homostructures

    Science.gov (United States)

    Möller, M.; Oliveira, D. S.; Sahoo, P. K.; Cotta, M. A.; Iikawa, F.; Motisuke, P.; Molina-Sánchez, A.; de Lima, M. M., Jr.; García-Cristóbal, A.; Cantarero, A.

    2017-07-01

    InAs nanowires grown by vapor-liquid-solid (VLS) method are investigated by photoluminescence. We observe that the Fermi energy of all samples is reduced by ˜20 meV when the size of the Au nanoparticle used for catalysis is increased from 5 to 20 nm. Additional capping with a thin InP shell enhances the optical emission and does not affect the Fermi energy. The unexpected behavior of the Fermi energy is attributed to the differences in the residual donor (likely carbon) incorporation in the axial (low) and lateral (high incorporation) growth in the VLS and vapor-solid (VS) methods, respectively. The different impurity incorporation rate in these two regions leads to a core/shell InAs homostructure. In this case, the minority carriers (holes) diffuse to the core due to the built-in electric field created by the radial impurity distribution. As a result, the optical emission is dominated by the core region rather than by the more heavily doped InAs shell. Thus, the photoluminescence spectra and the Fermi energy become sensitive to the core diameter. These results are corroborated by a theoretical model using a self-consistent method to calculate the radial carrier distribution and Fermi energy for distinct diameters of Au nanoparticles.

  11. InP and InAs nanowires hetero- and homojunctions: energetic stability and electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Dionizio Moreira, M [Divisao de Metrologia de Materiais (DIMAT), INMETRO, CEP 25250-020, Xerem, Duque de Caxias, RJ (Brazil); Venezuela, P [Instituto de Fisica, Universidade Federal Fluminense, Campus da Praia Vermelha, CEP 24210-240, Niteroi, RJ (Brazil); Miwa, R H [Instituto de Fisica, Universidade Federal de Uberlandia, C.P. 593, CEP 38400-902, Uberlandia, MG (Brazil)

    2010-07-16

    We performed an ab initio total energy investigation, within the density functional theory, of the energetic stability and the electronic properties of hydrogenated InAs/InP nanowire (NW) heterojunctions, as well as InAs and InP homojunctions composed of different structural arrangements, zinc-blend (zb) and wurtzite (w). For InAs/InP NW heterojunctions our results indicate that w and zb NW heterojunctions are quite similar, energetically, for thin NWs. We also examined the robustness of the abrupt interface through an atomic As{r_reversible}P swap at the InAs/InP interface. Our results support the formation of abrupt (non-abrupt) interfaces in w (zb) InAs/InP heterojunctions. Concerning InAs/InP NW-SLs, our results indicate a type-I band alignment, with the energy barrier at the InP layers, in accordance with experimental works. For InAs or InP zb/w homojunctions, we also found a type-I band alignment for thin NWs, however, on increasing the NW diameter both InAs and InP homojunctions exhibit a type-II band alignment.

  12. Optimization of self-catalyzed InAs Nanowires on flexible graphite for photovoltaic infrared photodetectors.

    Science.gov (United States)

    Anyebe, Ezekiel A; Sandall, I; Jin, Z M; Sanchez, Ana M; Rajpalke, Mohana K; Veal, Timothy D; Cao, Y C; Li, H D; Harvey, R; Zhuang, Q D

    2017-04-10

    The recent discovery of flexible graphene monolayers has triggered extensive research interest for the development of III-V/graphene functional hybrid heterostructures. In order to fully exploit their enormous potential in device applications, it is essential to optimize epitaxial growth for the precise control of nanowire geometry and density. Herein, we present a comprehensive growth study of InAs nanowires on graphitic substrates by molecular beam epitaxy. Vertically well-aligned and thin InAs nanowires with high yield were obtained in a narrow growth temperature window of 420-450 °C within a restricted domain of growth rate and V/III flux ratio. The graphitic substrates enable high nanowire growth rates, which is favourable for cost-effective device fabrication. A relatively low density of defects was observed. We have also demonstrated InAs-NWs/graphite heterojunction devices exhibiting rectifying behaviour. Room temperature photovoltaic response with a cut-off wavelength of 3.4 μm was demonstrated. This elucidates a promising route towards the monolithic integration of InAs nanowires with graphite for flexible and functional hybrid devices.

  13. Nexus between directionality of terahertz waves and structural parameters in groove patterned InAs

    Energy Technology Data Exchange (ETDEWEB)

    Yim, Jong-Hyuk; Min, Kyunggu; Jeong, Hoonil; Jho, Young-Dahl [School of Information and Communications, Gwangju Institute of Science and Technology, Gwangju 500-712 (Korea, Republic of); Lee, Eun-Hye; Song, Jin-Dong [Center for Opto-Electronics Convergence Systems, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of)

    2013-04-07

    We performed terahertz (THz) time-domain spectroscopy in various geometries, for characterizing the directivity of THz waves emitted from groove patterned InAs structures. We first identified two transient transport processes as underlying THz emission mechanisms in InAs epilayers with different thicknesses. Carrier drift around the surface depletion region was predominant for the THz wave generation in the thin sample group (10-70 nm), whereas electronic diffusion overrode the drift currents in the thick sample group (370-900 nm) as revealed by the amplitude change and phase reversal. Through a combination of electron-beam lithography and inductively coupled plasma etching in 1 {mu}m-thick InAs epilayers, we could further periodically fabricate either asymmetric V-groove patterns or symmetric parabolic apertures. The THz amplitude was enhanced, particularly along the line-of-sight transmissive direction when the periodic groove patterns act as microscale reflective mirrors separated by a scale of the diffusion length.

  14. Geometric factors in the magnetoresistance of n-doped InAs epilayers

    KAUST Repository

    Sun, Jian

    2013-11-27

    We investigate the magnetoresistance (MR) effect in n-doped InAs and InAs/metal hybrid devices with geometries tailored to elucidate the physical mechanism and the role of geometry in the MR. Despite the isotropic Fermi surface in InAs, we observe a strong intrinsic MR in the InAs epilayer due to the existence of a surface conducting layer. Experimental comparison confirms that the extraordinary MR in the InAs/metal hybrids outperforms the orbital MR in the Corbino disk in terms of both the MR ratio and the magnetic field resolution. The results also indicate the advantage of a two-contact configuration in the hybrid devices over a four-contact one with respect to the magnetic field resolution. This is in contrast to previously reported results, where performance was evaluated in terms of the MR ratio and a four-contact configuration was found to be optimal. By applying Kohler\\'s rule, we find that at temperatures above 75 K the extraordinary MR violates Kohler\\'s rule, due to multiple relaxation rates, whereas the orbital MR obeys it. This finding can be used to distinguish the two geometric effects, the extraordinary MR and the orbital MR, from each other.

  15. Reactive ion etching of GaSb, (Al,Ga)Sb, and InAs for novel device applications

    International Nuclear Information System (INIS)

    LaTulipe, D.C.; Frank, D.J.; Munekata, H.

    1991-01-01

    Although a variety of novel device proposals for GaSb/(Al,Ga)Sb/InAs heterostructures have been made, relatively little is known about processing these materials. The authors of this paper have studied the reactive ion etching characteristics of GaSb, (Al,Ga)Sb, and InAs in both methane/hydrogen and chlorine gas chemistries. At conditions similar to those reported elsewhere for RIE of InP and GaAs in CH 4 /H 2 , the etch rate of (Al,Ga)Sb was found to be near zero, while GaSb and InAs etched at 200 Angstrom/minute. Under conditions where the etch mechanism is primarily physical sputtering, the three compounds etch at similar rates. Etching in Cl 2 was found to yield anistropic profiles, with the etch rate of (Al,Ga)Sb increasing with Al mole fraction, while InAs remains unetched. Damage to the InAs stop layer was investigated by sheet resistance and mobility measurements. These etching techniques were used to fabricate a novel InAs- channel FET composed of these materials. Several scanning electron micrographs of etching results are shown along with preliminary electrical characteristics

  16. Dependence of Internal Crystal Structures of InAs Nanowires on Electrical Characteristics of Field Effect Transistors

    Science.gov (United States)

    Han, Sangmoon; Choi, Ilgyu; Lee, Kwanjae; Lee, Cheul-Ro; Lee, Seoung-Ki; Hwang, Jeongwoo; Chung, Dong Chul; Kim, Jin Soo

    2018-02-01

    We report on the dependence of internal crystal structures on the electrical properties of a catalyst-free and undoped InAs nanowire (NW) formed on a Si(111) substrate by metal-organic chemical vapor deposition. Cross-sectional transmission electron microscopy images, obtained from four different positions of a single InAs NW, indicated that the wurtzite (WZ) structure with stacking faults was observed mostly in the bottom region of the NW. Vertically along the InAs NW, the amount of stacking faults decreased and a zinc-blende (ZB) structure was observed. At the top of the NW, the ZB structure was prominently observed. The resistance and resistivity of the top region of the undoped InAs NW with the ZB structure were measured to be 121.5 kΩ and 0.19 Ω cm, respectively, which are smaller than those of the bottom region with the WZ structure, i.e., 251.8 kΩ and 0.39 Ω cm, respectively. The reduction in the resistance of the top region of the NW is attributed to the improvement in the crystal quality and the change in the ZB crystal structure. For a field effect transistor with an undoped InAs NW channel, the drain current versus drain-source voltage characteristic curves under various negative gate-source voltages were successfully observed at room temperature.

  17. PERBANDINGAN PERTUMBUHAN STREPTOCOCCUS MUTANS INA99 PADA BERBAGAI MEDIA PERBENIHAN PADAT

    Directory of Open Access Journals (Sweden)

    Yayuk Yuliarsi

    2015-07-01

    Full Text Available Previous study shows that tryptone-yeast extract-cystine-sucrose is choice of the culture media for isolating and growing S. mutans serotype C, but the effectiveness in stepping up the recovery growth of the bacteria has never been compared with that of the blood agar added to yeast extract and sucrose. This study was come to find out the growth of S. mutans serotype-c with blood agar-yest extract-sucrose, S. mutans INA99 serotype-c is identified, sliced, and cultured into blood agar-yeast extract-sucrose, brucella agar blood-yeast extract sucrose, blood agar and tryptone-yeast extract-cystine-sucrose, each 4 slices. The average amount of blood agar colonies that grows after an incubation of 2x24 hours in an anaerob conditionof 37 C, diluted by 40 time is 4.890. In blood agar-yeast extract-sucrose, the average colony is 145.600, diluted 1.600 time. In brucella agar blood-yeast extract-sucrose, the average colony is 103.50, diluted 40 times. In tryptone-yeast extract-cystine-sucrose the average colony is 2.430, diluted 40 times. Statistical result shows that, there are significant difference (p=0.000 between the total colonies of S. mutans INA99 serotype c which grows on the different types of culture media. The largest amount of colony is present on blood agar-yeast extract-sucrose, the followed by brucella agar blood-yeast extract-sucrose, blood agar and tryptone-yeast extract-cystine-sucrose. Conclusion : blood agar which added yeast extract and sucrose is the best culture media for S. mutans INA99 serotype c growth.

  18. Self-assembled InAs quantum dots in an InGaAsN matrix on GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Egorov, A.Yu. [Infineon Technologies, Corporate Research Photonics, Muenchen (Germany); Ioffe Physico-Technical Inst., St. Petersburg (Russian Federation); Bedarev, D. [Ioffe Physico-Technical Inst., St. Petersburg (Russian Federation); Bernklau, D.; Riechert, H. [Infineon Technologies, Corporate Research Photonics, Muenchen (Germany); Dumitras, G. [Technical Univ. of Munich, Garching (Germany). Dept. of Physics E16

    2001-04-01

    Self-assembled InAs quantum dots (QDs) are fabricated in In{sub 0.03}Ga{sub 0.97}As{sub 0.99}N{sub 0.01} and In{sub 0.06}Ga{sub 0.94}As{sub 0.98}N{sub 0.02} matrices on GaAs by solid source molecular beam epitaxy. The influence of InAs average layer thickness and matrix material on photoluminescence properties are studied. We observe a photoluminescence peak wavelength up to 1.49 {mu}m from structures with a nominal InAs thickness of four monolayers (ML). For QD structures emitting at 1.3 {mu}m, no saturation of ground state luminescence and no excited state photoluminescence are detected. This should lead to an improved performance of 1.3 {mu}m quantum dot lasers on GaAs. (orig.)

  19. Fe-contacts on InAs(100) and InP(100) characterised by conversion electron Mössbauer spectroscopy

    DEFF Research Database (Denmark)

    Damsgaard, Christian Danvad; Gunnlaugsson, H.P; Weyer, G.

    2005-01-01

    We have grown 4 nm thin films of Fe-57 on InAs(100) and InP(100) surfaces by use of MBE and studied the samples by Fe-57 conversion electron Mossbauer spectroscopy. In the case of InAs, the Mossbauer spectrum showed a sextet due to alpha-Fe and a further magnetically split component with slightly...

  20. ESTUDO DE PRIMEIROS PRINCÍPIOS DE NANOFIOS DE INAS SUBMETIDOS A TENSÕES EXTREMAS

    OpenAIRE

    Leonardo Fernandes Sampaio

    2015-01-01

    Nanofios, devido às suas caracteristícas estruturais únicas, são candidatos naturais para dispositivos condutores de eletricidade e calor. Quando estes nanofios formam parte de um dispositivo, podem estar sujeitos a tensões externas que podem alterar as suas propriedades intrínsecas. Neste trabalho estudaremos o comportamento mecânico e eletrônico de nanofios de InAs com diferentes diâmetros quando sujeitos a tensões externas extremas. Nossos cálculos usam a Teoria do Funcional...

  1. Spin dynamics and hyperfine interaction in InAs semiconductor quantum dots

    International Nuclear Information System (INIS)

    Eble, B.; Krebs, O.; Voisin, P.; Lemaitre, A.; Kudelski, A.; Braun, P.F.; Lombez, L.; Marie, X.; Urbaszek, B.; Amand, T.; Lagarde, D.; Renucci, P.; Kowalik, K.; Kalevich, V.K.; Kavokin, K.V.

    2006-01-01

    We present a detailed study of the hyperfine interaction between carrier and nuclear spins in InAs semiconductor quantum dots. Time resolved measurements on excitons in positively charged quantum dots show the electron spin relaxation due to random fluctuations of the spin orientation of the nuclei in the quantum dot. A complimentary aspect of the hyperfine interaction can be uncovered in single dot continuous wave photoluminescence experiments in a weak magnetic field, namely the Overhauser shift due to the dynamic polarisation of the nuclei following excitation with circularly polarised light. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Influence of nitrogen on the growth and the properties of InAs quantum dots

    International Nuclear Information System (INIS)

    Schumann, O.

    2004-01-01

    This work investigates the influence of nitrogen incorporation on the growth and the optical properties of InAs quantum dots on GaAs(001) substrates. On the basis of systematic growth interruptions it was shown that the large quantum dots nucleate at dislocations, which are already formed during the growth of the wetting layer. After solving the growth problems, the influence of different combinations of matrix layers on the structural and optical properties of the quantum dots was investigated in the second part of this work. The strain and bandgap of these layers were varied systematically. (orig.)

  3. PERBANDINGAN PERTUMBUHAN STREPTOCOCCUS MUTANS INA99 PADA BERBAGAI MEDIA PERBENIHAN PADAT

    OpenAIRE

    Yayuk Yuliarsi; Takarsyah M. Putra; Boedi Oe. Roeslan

    2015-01-01

    Previous study shows that tryptone-yeast extract-cystine-sucrose is choice of the culture media for isolating and growing S. mutans serotype C, but the effectiveness in stepping up the recovery growth of the bacteria has never been compared with that of the blood agar added to yeast extract and sucrose. This study was come to find out the growth of S. mutans serotype-c with blood agar-yest extract-sucrose, S. mutans INA99 serotype-c is identified, sliced, and cultured into blood agar-yeast ex...

  4. Atomic configurations at InAs partial dislocation cores associated with Z-shape faulted dipoles

    Science.gov (United States)

    Li, Luying; Gan, Zhaofeng; McCartney, Martha R.; Liang, Hanshuang; Yu, Hongbin; Gao, Yihua; Wang, Jianbo; Smith, David J.

    2013-01-01

    The atomic arrangements of two types of InAs dislocation cores associated by a Z-shape faulted dipole are observed directly by aberration-corrected high-angle annular-dark-field imaging. Single unpaired columns of different atoms in a matrix of dumbbells are clearly resolved, with observable variations of bonding lengths due to excess Coulomb force from bare ions at the dislocation core. The corresponding geometric phase analysis provides confirmation that the dislocation cores serve as origins of strain field inversion while stacking faults maintain the existing strain status. PMID:24231692

  5. Spin-lattice relaxation times and knight shift in InSb and InAs

    International Nuclear Information System (INIS)

    Braun, P.; Grande, S.

    1976-01-01

    For a dominant contact interaction between nuclei and conduction electrons the relaxation rate is deduced. The extreme cases of degenerate and non-degenerate semiconductors are separately discussed. At strong degeneracy the product of the Knight shift and relaxation time gives the Korringa relation for metals. Measurements of the NMR spin-lattice relaxation times of 115 InSb and 115 InAs were made between 4.2 and 300 K for strongly degenerated samples. The different relaxation mechanisms are discussed and the experimental and theoretical results are compared. (author)

  6. Ambipolar transistor behavior in p-doped InAs nanowires grown by molecular beam epitaxy

    International Nuclear Information System (INIS)

    Soerensen, B. S.; Aagesen, M.; Soerensen, C. B.; Lindelof, P. E.; Martinez, K. L.; Nygaard, J.

    2008-01-01

    We present the electric properties of p-InAs nanowire field-effect transistors showing ambipolar conduction. Be doped nanowires are grown by the vapor-solid-solid mechanism using molecular beam epitaxy with in situ deposited Au catalyst particles. P-type conduction in InAs nanowires is challenging because of the Fermi-level pinning above the conduction band edge at the nanowire surface that leads to creation of an electron inversion layer. We demonstrate that this task is possible without a modified surface and report a strong temperature dependence (10-10 5 ) of the on-off ratio caused by the surface inversion layer

  7. Theoretical interpretation of the electron mobility behavior in InAs nanowires

    Energy Technology Data Exchange (ETDEWEB)

    Marin, E. G., E-mail: egmarin@ugr.es; Ruiz, F. G., E-mail: franruiz@ugr.es; Godoy, A.; Tienda-Luna, I. M.; Martínez-Blanque, C.; Gámiz, F. [Departamento de Electrónica y Tecnología de los Computadores, Facultad de Ciencias, Universidad de Granada, Av. Fuentenueva S/N, 18071 Granada (Spain)

    2014-11-07

    This work studies the electron mobility in InAs nanowires (NWs), by solving the Boltzmann Transport Equation under the Momentum Relaxation Time approximation. The numerical solver takes into account the contribution of the main scattering mechanisms present in III-V compound semiconductors. It is validated against experimental field effect-mobility results, showing a very good agreement. The mobility dependence on the nanowire diameter and carrier density is analyzed. It is found that surface roughness and polar optical phonons are the scattering mechanisms that mainly limit the mobility behavior. Finally, we explain the origin of the oscillations observed in the mobility of small NWs at high electric fields.

  8. Operativni i vizuelni nedostatci mašina i opreme za aplikaciju pesticida u svetinikolskoj opštini

    OpenAIRE

    Dimitrovski, Zoran; Dimitrov, Sasko; Mihajlov, Vanco

    2016-01-01

    Direktiva 2009/128 / EC Evropskog parlamenta uspostavlja okvir za sprovođenje Nacionalnog akcionog plana u svakoj zemlji, koji se odnosi na održivo korišćenje pesticida. Jedna od oblasti koje su obuhvaćene Direktivom se direktno odnosi na uvođenje obaveznog praćenja i nadzora mašina za primenu pesticida. U Republici Makedonij se ne sprovodi inspekcija ovih mašina, a s druge strane, kao zemlja kandidat Makedonija je obavezna da uskladi svoje propise sa evropskim. Glavni ci...

  9. Critical Temperature for the Conversion from Wurtzite to Zincblende of the Optical Emission of InAs Nanowires

    KAUST Repository

    Rota, Michele B.

    2017-07-12

    One hour annealing at 300 degrees C changes the optical emission characteristics of InAs nanowires (NWs) from the wurtzite (WZ) phase into that of zincblende (ZB). These results are accounted for by the conversion of a small fraction of the NW WZ metastable structure into the stable ZB structure. Several paths toward the polytype transformation in the configuration space are also demonstrated using first-principles calculations. For lower annealing temperatures, emission which is likely related to WZ polytypes is observed at energies that agree with theoretical predictions. These results demonstrate severe constraints on thermal processes to which devices made from InAs WZ NWs can be exposed.

  10. The photoluminescence decay time of self-assembled InAs quantum dots covered by InGaAs layers

    International Nuclear Information System (INIS)

    Shu, G W; Wang, C K; Wang, J S; Shen, J L; Hsiao, R S; Chou, W C; Chen, J F; Lin, T Y; Ko, C H; Lai, C M

    2006-01-01

    The temperature dependence of the time-resolved photoluminescence (PL) of self-assembled InAs quantum dots (QDs) with InGaAs covering layers was investigated. The PL decay time increases with temperature from 50 to 170 K, and then decreases as the temperature increases further above 170 K. A model based on the phonon-assisted transition between the QD ground state and the continuum state is used to explain the temperature dependence of the PL decay time. This result suggests that the continuum states are important in the carrier capture in self-assembled InAs QDs

  11. Full thermoelectric characterization of InAs nanowires using MEMS heater/sensors.

    Science.gov (United States)

    Karg, S F; Troncale, V; Drechsler, U; Mensch, P; Das Kanungo, P; Schmid, H; Schmidt, V; Gignac, L; Riel, H; Gotsmann, B

    2014-08-01

    Precise measurements of a complete set of thermoelectric parameters on a single indium-arsenide nanowire (NW) have been performed using highly sensitive, micro-fabricated sensing devices based on the heater/sensor principle. The devices were fabricated as micro electro-mechanical systems consisting of silicon nitride membranes structured with resistive gold heaters/sensors. Preparation, operation and characterization of the devices are described in detail. Thermal decoupling of the heater/sensor platforms has been optimized reaching thermal conductances as low as 20 nW K(-1) with a measurements sensitivity below 20 nW K(-1). The InAs NWs were characterized in terms of thermal conductance, four-probe electrical conductance and thermopower (Seebeck coefficient), all measured on a single NW. The temperature dependence of the parameters determining the thermoelectric figure-of-merit of an InAs NW was acquired in the range 200-350 K featuring a minor decrease of the thermal conductivity from 2.7 W (m K)(-1) to 2.3 W (m K)(-1).

  12. Surface morphology and electronic structure of halogen etched InAs (1 1 1)

    Energy Technology Data Exchange (ETDEWEB)

    Eassa, N., E-mail: nashwa.eassa@nmmu.ac.za [Department of Physics, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa); Murape, D.M. [Department of Physics, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa); Betz, R. [Department of Chemistry, Nelson Mandela Metropolitan University (South Africa); Neethling, J.H.; Venter, A.; Botha, J.R. [Department of Physics, Nelson Mandela Metropolitan University, P.O. Box 77000, Port Elizabeth 6031 (South Africa)

    2012-05-15

    The reaction of halogen-based etchants with n-InAs (1 1 1)A and the resulting surface morphology and surface electronic structure are investigated using field emission scanning electron microscopy and Raman spectroscopy. Using the intensity ratio of the unscreened longitudinal optical (LO) phonon to the transverse optical (TO) phonon in the Raman spectrum, a significant reduction in band bending is deduced after exposure of the InAs surface to HCl:H{sub 2}O, Br-methanol and I-ethanol for moderate times and concentrations. These procedures also lead to smooth and defect-free InAs surfaces. The improvements in surface properties are reversed, however, if the concentrations of the etchants are increased or the etch time is too long. In the worst cases, pit formation and inverted pyramids with {l_brace}1 1 1{r_brace} side facets are observed. The influence of the etchant concentration and etch time on the morphological and electronic properties of the etched surfaces is reported.

  13. Improvement of performance of InAs quantum dot solar cell by inserting thin AlAs layers.

    Science.gov (United States)

    Hu, Dongzhi; McPheeters, Claiborne Co; Yu, Edward T; Schaadt, Daniel M

    2011-01-12

    A new measure to enhance the performance of InAs quantum dot solar cell is proposed and measured. One monolayer AlAs is deposited on top of InAs quantum dots (QDs) in multistack solar cells. The devices were fabricated by molecular beam epitaxy. In situ annealing was intended to tune the QD density. A set of four samples were compared: InAs QDs without in situ annealing with and without AlAs cap layer and InAs QDs in situ annealed with and without AlAs cap layer. Atomic force microscopy measurements show that when in situ annealing of QDs without AlAs capping layers is investigated, holes and dashes are present on the device surface, while capping with one monolayer AlAs improves the device surface. On unannealed samples, capping the QDs with one monolayer of AlAs improves the spectral response, the open-circuit voltage and the fill factor. On annealed samples, capping has little effect on the spectral response but reduces the short-circuit current, while increasing the open-circuit voltage, the fill factor and power conversion efficiency.

  14. New process for high optical quality InAs quantum dots grown on patterned GaAs(001) substrates

    NARCIS (Netherlands)

    Alonso-González, Pablo; González, Luisa; González, Yolanda; Fuster, David; Fernández-Martinez, Ivan; Martin-Sánchez, Javier; Abelmann, Leon

    2007-01-01

    This work presents a selective ultraviolet (UV)-ozone oxidation-chemical etching process that has been used, in combination with laser interference lithography (LIL), for the preparation of GaAs patterned substrates. Further molecular beam epitaxy (MBE) growth of InAs results in ordered InAs/GaAs

  15. Liquid phase epitaxy of abrupt junctions in InAs and studies of injection radiative tunneling processes

    International Nuclear Information System (INIS)

    Bull, D.J.

    1977-01-01

    The p-n junction in a InAs crystal, by liquid phase epitaxy is obtained. The processes of injection and tunneling radiative recombination by emitted radiation from active region of p-n junction for low injection current are studied. (M.C.K.) [pt

  16. Calcium homeostasis in photoreceptor cells of Drosophila mutants inaC and trp studied with the pupil mechanism

    NARCIS (Netherlands)

    Hofstee, CA; Stavenga, DG

    1996-01-01

    The light-driven pupil mechanism, consisting of an assembly of mobile pigment granules inside the photoreceptor cells, has been investigated by in vivo reflection microspectrophotometry in wild type (WT) Drosophila and in the photoreceptor mutants inaC and trp. The pupillary response of a

  17. Supercurrent through a spin-split quasi-ballistic point contact in an InAs nanowire

    DEFF Research Database (Denmark)

    Saldaña, J. C. Estrada; Žitko, R.; Cleuziou, J. P.

    2018-01-01

    We study the superconducting proximity effect in an InAs nanowire contacted by Ta-based superconducting electrodes. Using local bottom gates, we control the potential landscape along the nanowire, tuning its conductance to a quasi-ballistic regime. At high magnetic field ($B$), we observe...

  18. Neutron diffraction determination of mean-square atomic displacements in InAs and GaSb

    International Nuclear Information System (INIS)

    Tibballs, J.E.; Feteris, S.M.; Barnea, Z.

    1981-01-01

    Integrated intensities for Bragg reflection of neutrons from single crystals of the III-V compounds InAs and GaSb have been measured at room temperature. The data were collected at two wave-lengths, 0.947 and 1.241 A, in order to establish the adequacy of a correction for moderate to severe anisotropic extinction. Data were also obtained for InAs at four temperatures from 408 to 933 K. Corrections for thermal diffuse scattering were applied. The results were analysed in the one-particle potential perturbation approximation with terms to fourth order in the atomic displacements u(u 1 , u 2 , u 3 ). At 296 K, the mean-square components usub(s) 2 determined were: In, 0.0116(2) A 2 ; As, 0.0102(1) A 2 ; and Ga, 0.0120(3)A 2 ; Sb, 0.0107(3)A 2 . The third-order coefficients for InAs are comparable with those for Si and Ge, while those for GaSb are comparable with those for zinc chalcogenides. Below 400 K, the mean-square displacements in InAs decrease faster than predicted by the present perturbation approach

  19. Sterically demanding iminopyridine ligands

    NARCIS (Netherlands)

    Irrgang, Torsten; Keller, Sandra; Maisel, Heidi; Kretschmer, Winfried; Kempe, Rhett

    Two sterically demanding iminopyridine ligands, (2,6-diisopropylphenyl)[6-(2,4,6-triisopropylphenyl)pyridin-2-ylmeth- ylene]amine and (2,6-diisopropylphenyl)]6-(2,6-dimethylphenyl)pyridin-2-ylmethylene]amine, were prepared by a two-step process: first, condensation of 6-bromopyridine-2-carbaldehyde

  20. Tehničke mere za smanjenje broja nesreća sa učešćem poljoprivrednih mašina

    OpenAIRE

    Gligorevic, Kosta; Oljaca, Mico; Radojcic, Dušan; Dimitrovski, Zoran

    2016-01-01

    Istraživanja pokazuju da su nesreće sa mobilnom poljoprivrednom mehanizacijom u Republici Srbiji veoma česta pojava. Osnovni problemi su: nedostatak obuke za pravilno korišćenje i održavanje mašina, nedovoljno poznavanje saobraćajnih propisa vozača traktora, neodgovornost i nedisciplina prilikom korišćenja traktora i poljoprivredih mašina. U radu su predstavljene tehničke mere kojima se broj nesreća može smanjiti, uz veće poštovanje zakona iz oblasti sigurnosti rada mašina, ...

  1. Isolation, Fractionation and Characterization of Catalase from Neurospora crassa (InaCC F226)

    Science.gov (United States)

    Suryani; Ambarsari, L.; Lindawati, E.

    2017-03-01

    Catalase from Indigenous isolate Neurospora crassa InaCC F226 has been isolated, fractionated and characterized. Production of catalase by Neurospora crassa was done by using PDA medium (Potato Dextrosa Agar) and fractionated with ammonium sulphate with 20-80% saturation. Fraction 60% was optimum saturation of ammonium sulphate and had highest specific activity 3339.82 U/mg with purity 6.09 times, total protein 0.920 mg and yield 88.57%. The optimum pH and temperature for catalase activity were at 40°C and pH 7.0, respectively. The metal ions that stimulated catalase activity acted were Ca2+, Mn2+ and Zn2+, and inhibitors were EDTA, Mg2+ and Cu2+. Based on Km and Vmax values were 0.2384 mM and 13.3156 s/mM.

  2. Molecular beam epitaxy growth of free-standing plane-parallel InAs nanoplates

    Science.gov (United States)

    Aagesen, Martin; Johnson, Erik; Sørensen, Claus B.; Mariager, Simon O.; Feidenhans'l, Robert; Spiecker, Erdmann; Nygård, Jesper; Lindelof, Poul Erik

    2007-12-01

    Free-standing nanostructures such as suspended carbon nanotubes, graphene layers, III-V nanorod photonic crystals and three-dimensional structures have recently attracted attention because they could form the basis of devices with unique electronic, optoelectronic and electromechanical characteristics. Here we report the growth by molecular beam epitaxy of free-standing nanoplates of InAs that are close to being atomically plane. The structural and transport properties of these semiconducting nanoplates have been examined with scanning electron microscopy, transmission electron microscopy, X-ray diffraction and low-temperature electron transport measurements. The carrier density of the nanoplates can be reduced to zero by applying a voltage to a nearby gate electrode, creating a new type of suspended quantum well that can be used to explore low-dimensional electron transport. The electronic and optical properties of such systems also make them potentially attractive for photovoltaic and sensing applications.

  3. Tunable emission from InAs quantum dots gated with graphene

    Science.gov (United States)

    Kinnischtzke, Laura; Goodfellow, Kenneth; Chakraborty, Chitraleema; Lai, Yiming; Badolato, Antonio; Vamivakas, Nick

    We demonstrate Stark shifted photo-luminescence from InAs quantum dots (QD) using an n-i-Schottky diode where graphene has been used as the Schottky barrier material. This hybrid photonic device is motivated by the need for tunable single photon sources with high flux and storage capabilities. Photonic crystal nanocavities decorated with a single QD provide a rich environment for coupling spins and photons, in addition to accessing cavity quantum electrodynamic physics. Methods currently used for electrically tuning the QD inside the cavity suffer from a loss of the cavity quality factor, or high leakage currents in the diode which impacts the spin-photon coupling of the device. Our measurements are a first step towards using a graphene flake to electrically tune the emission of a strongly coupled QD-cavity system. NSF Grant No. DMR-1309734.

  4. Size and shape dependent optical properties of InAs quantum dots

    Science.gov (United States)

    Imran, Ali; Jiang, Jianliang; Eric, Deborah; Yousaf, Muhammad

    2018-01-01

    In this study Electronic states and optical properties of self assembled InAs quantum dots embedded in GaAs matrix have been investigated. Their carrier confinement energies for single quantum dot are calculated by time-independent Schrödinger equation in which hamiltonianian of the system is based on effective mass approximation and position dependent electron momentum. Transition energy, absorption coefficient, refractive index and high frequency dielectric constant for spherical, cylindrical and conical quantum dots with different sizes in different dimensions are calculated. Comparative studies have revealed that size and shape greatly affect the electronic transition energies and absorption coefficient. Peaks of absorption coefficients have been found to be highly shape dependent.

  5. Anisotropic transport properties of quasiballistic InAs nanowires under high magnetic field

    Science.gov (United States)

    Vigneau, Florian; Zeng, Zaiping; Escoffier, Walter; Caroff, Philippe; Leturcq, Renaud; Niquet, Yann-Michel; Raquet, Bertrand; Goiran, Michel

    2018-03-01

    The magnetoconductance of a long channel InAs nanowire based field effect transistor in the quasiballistic regime under large magnetic field is investigated. The quasi-1D nanowire is fully characterized by a bias voltage spectroscopy and measurements under magnetic field up to 50 T applied either perpendicular or parallel to the nanowire axis lifting the spin and orbital degeneracies of the subbands. Under normal magnetic field, the conductance shows quantized steps due to the backscattering reduction and a decrease due to depopulation of the 1D modes. Under axial magnetic field, a quasioscillatory behavior is evidenced due to the coupling of the magnetic field with the angular momentum of the wave function. In addition the formation of cyclotron orbits is highlighted under high magnetic field. The experimental results are compared with theoretical calculation of the 1D band structure and related parameters.

  6. Analysis of macromolecules, ligands and macromolecule-ligand complexes

    Science.gov (United States)

    Von Dreele, Robert B [Los Alamos, NM

    2008-12-23

    A method for determining atomic level structures of macromolecule-ligand complexes through high-resolution powder diffraction analysis and a method for providing suitable microcrystalline powder for diffraction analysis are provided. In one embodiment, powder diffraction data is collected from samples of polycrystalline macromolecule and macromolecule-ligand complex and the refined structure of the macromolecule is used as an approximate model for a combined Rietveld and stereochemical restraint refinement of the macromolecule-ligand complex. A difference Fourier map is calculated and the ligand position and points of interaction between the atoms of the macromolecule and the atoms of the ligand can be deduced and visualized. A suitable polycrystalline sample of macromolecule-ligand complex can be produced by physically agitating a mixture of lyophilized macromolecule, ligand and a solvent.

  7. Radiobiology with DNA ligands

    International Nuclear Information System (INIS)

    Weinreich, R.; Argentini, M.; Guenther, I.; Koziorowski, J.; Larsson, B.; Nievergelt-Egido, M.C.; Salt, C.; Wyer, L.; Dos Santos, D.F.; Hansen, H.J.

    1997-01-01

    The paper deals with the following topics: labelling of DNA ligands and other tumour-affinic compounds with 4.15-d 124 I, radiotoxicity of Hoechst 33258 and 33342 and of iodinated Hoechst 33258 in cell cultures, preparation of 76 Br-, 123 I-, and 221 At-labelled 5-halo-2'-deoxyuridine, chemical syntheses of boron derivatives of Hoechst 33258.III., Gadolinium neutron capture therapy

  8. Therapeutic androgen receptor ligands

    Science.gov (United States)

    Allan, George F.; Sui, Zhihua

    2003-01-01

    In the past several years, the concept of tissue-selective nuclear receptor ligands has emerged. This concept has come to fruition with estrogens, with the successful marketing of drugs such as raloxifene. The discovery of raloxifene and other selective estrogen receptor modulators (SERMs) has raised the possibility of generating selective compounds for other pathways, including androgens (that is, selective androgen receptor modulators, or SARMs). PMID:16604181

  9. [Satisfaction with perinatal care in Vysočina region in the period between October 2013 and September 2014].

    Science.gov (United States)

    Takács, L; Seidlerová, J Mlíková; Smolík, F; Hoskovcová, S; Antonín, P; Vařáková, J; Valová, A; Svoboda, T; Dočkalová, J

    2015-12-01

    To assess women's satisfaction with perinatal care provided in maternity hospitals in Vysočina region, to identify the areas with high satisfaction scores as well as those requiring improvement, and to describe the factors influencing women's satisfaction, i. e. dissatisfaction with the care provided during labor and birth and the early postpartal period. Original study. Department of Psychology, Faculty of Philo-sophy, Charles University, Prague. The satisfaction survey was conducted in all maternity hospitals in Vysočina region (Jihlava, Havlíčkův Brod, Třebíč, Pelhřimov, Nové město na Moravě) during the period between October 2013 and September 2014. All women who had given birth in those hospitals during the period were approached and asked to participate in this survey. The women evaluated the perinatal care not before 58 days after birth, so that the evaluation of perinatal care did not take place directly during their stay at maternity hospital. In total, 1366 women took part in the study. The original Czech questionnaire KLI-P was used for the data collection. The KLI-P measures psychosocial climate of maternity hospitals on the following six scales: helpfulness and empathy of caregivers; control and involvement in decision-making; communication of information and availability of caregivers; dismissive attitude and lack of interest; physical comfort and services. The satisfaction rates with component dimensions of intrapartal and postpartal care at the maternity hospitals in Vysočina region were compared to the satisfaction rates for the Czech Republic as a whole as obtained in our previous study. We used the Kruskal-Wallis test for this comparison. The ordinal logistical regression (cumulative logit model) was used to identify predictors of women's satisfaction with intrapartum and postpartum care in Vysočina region. The women who delivered at maternity hospitals in Vysočina region were significantly more satisfied with all dimensions of

  10. The role of strain-driven in migration in the growth of self-assembled InAs quantum dots on InP

    CERN Document Server

    Yoon, S H; Lee, T W; Hwang, H D; Yoon, E J; Kim, Y D

    1999-01-01

    Self-assembled InAs quantum dots (SAQDs) were grown on InP by metalorganic chemical vapor deposition. The amount of excess InAs and the aspect ratio of the SAQD increased with temperature and V/III ratio. It is explained that the As/P exchange reaction at the surface played an important role in the kinetics of SAQD formation. Insertion of a lattice-matched InGaAs buffer layer suppressed the excess InAs formation, and lowered the aspect ratio. Moreover, the dots formed on InGaAs buffer layers were faceted, whereas those on InP were hemispherical, confirming the effect of the As/P exchange reaction. The shape of InAs quantum dots on InGaAs buffer layers was a truncated pyramid with four [136] facets and base edges parallel to directions.

  11. A Brief History of INA and ICOH SCNP: International Neurotoxicology Association and International Congress on Occupational Health Scientific Committee on Neurotoxicology and Psychophysiology

    Science.gov (United States)

    Two international scientific societies dedicated to research in neurotoxicology and neurobehavioral toxicology are the International Neurotoxicology Association (INA) and the International Congress on Occupational Health International Symposium on Neurobehavioral Methods and Effe...

  12. Site-controlled lateral arrangements of InAs quantum dots grown on GaAs(001) patterned substrates by atomic force microscopy local oxidation nanolithography

    Energy Technology Data Exchange (ETDEWEB)

    Martin-Sanchez, J; Alonso-Gonzalez, P; Herranz, J; Gonzalez, Y; Gonzalez, L [Instituto de Microelectronica de Madrid (CNM-CSIC), Isaac Newton 8 (PTM), 28760-Tres Cantos, Madrid (Spain)

    2009-03-25

    In this work, we present a fabrication process that combines atomic force microscopy (AFM) local oxidation nanolithography and molecular beam epitaxy (MBE) growth techniques in order to control both the nucleation site and number of InAs quantum dots (QDs) inside different motifs printed on GaAs(001) substrates. We find that the presence of B-type slopes (As terminated) inside the pattern motifs is the main parameter for controlling the selectivity of the pattern for InAs growth. We demonstrate that either single InAs QDs or multiple InAs QDs in a lateral arrangement (LQDAs) can be obtained, with a precise control in their position and QD number, simply by varying the fabricated oxide length along the [110] direction.

  13. Inhibitions of late INa and CaMKII act synergistically to prevent ATX-II-induced atrial fibrillation in isolated rat right atria.

    Science.gov (United States)

    Liang, Faquan; Fan, Peidong; Jia, Jessie; Yang, Suya; Jiang, Zhan; Karpinski, Serge; Kornyeyev, Dmytro; Pagratis, Nikos; Belardinelli, Luiz; Yao, Lina

    2016-05-01

    Increases in late Na(+) current (late INa) and activation of Ca(2+)/calmodulin-dependent protein kinase (CaMKII) are associated with atrial arrhythmias. CaMKII also phosphorylates Nav1.5, further increasing late INa. The combination of a CaMKII inhibitor with a late INa inhibitor may be superior to each compound alone to suppress atrial arrhythmias. Therefore, we investigated the effect of a CaMKII inhibitor in combination with a late INa inhibitor on anemone toxin II (ATX-II, a late INa enhancer)-induced atrial arrhythmias. Rat right atrial tissue was isolated and preincubated with either the CaMKII inhibitor autocamtide-2-related inhibitory peptide (AIP), the late INa inhibitor GS458967, or both, and then exposed to ATX-II. ATX-II increased diastolic tension and caused fibrillation of isolated right atrial tissue. AIP (0.3μmol/L) and 0.1μmol/L GS458967 alone inhibited ATX-II-induced arrhythmias by 20±3% (mean±SEM, n=14) and 34±5% (n=13), respectively, whereas the two compounds in combination inhibited arrhythmias by 81±4% (n=10, pATX-induced increase of diastolic tension. Consistent with the mechanical and electrical data, 0.3μmol/L AIP and 0.1μmol/L GS458967 each inhibited ATX-II-induced CaMKII phosphorylation by 23±3% and 32±4%, whereas the combination of both compounds inhibited CaMKII phosphorylation completely. The effects of an enhanced late INa to induce arrhythmic activity and activation of CaMKII in atria are attenuated synergistically by inhibitors of late INa and CaMKII. Copyright © 2016 Elsevier Ltd. All rights reserved.

  14. Electron microscopy of GaAs-based structures with InAs and As quantum dots separated by an AlAs barrier

    International Nuclear Information System (INIS)

    Nevedomskiy, V. N.; Bert, N. A.; Chaldyshev, V. V.; Preobrazhenskiy, V. V.; Putyato, M. A.; Semyagin, B. R.

    2013-01-01

    Electron microscopy studies of GaAs-based structures grown by molecular beam epitaxy and containing arrays of semiconductor InAs quantum dots and metal As quantum dots are performed. The array of InAs quantum dots is formed by the Stranski-Krastanov mechanism and consists of vertically coupled pairs of quantum dots separated by a GaAs spacer 10 nm thick. To separate the arrays of semiconductor and metal quantum dots and to prevent diffusion-induced mixing, the array of InAs quantum dots is overgrown with an AlAs barrier layer 5 or 10 nm thick, after which a GaAs layer is grown at a comparatively low temperature (180°C). The array of As quantum dots is formed in an As-enriched layer of the low-temperature GaAs by means of post-growth annealing at 400–760°C for 15 min. It is established that the AlAs barrier layer has a surface profile corresponding to that of a subbarrier layer with InAs quantum dots. The presence of such a profile causes the formation of V-shaped structural defects upon subsequent overgrowth with the GaAs layer. Besides, it was obtained that AlAs layer is thinned over the InAs quantum dots tops. It is shown that the AlAs barrier layer in the regions between the InAs quantum dots effectively prevents the starting diffusion of excess As at annealing temperatures up to 600°C. However, the concentration of mechanical stresses and the reduced thickness of the AlAs barrier layer near the tops of the InAs quantum dots lead to local barrier breakthroughs and the diffusion of As quantum dots into the region of coupled pairs of InAs quantum dots at higher annealing temperatures

  15. Sulfur budget and global climate impact of the A.D. 1835 eruption of Cosigüina volcano, Nicaragua

    Science.gov (United States)

    Longpré, Marc-Antoine; Stix, John; Burkert, Cosima; Hansteen, Thor; Kutterolf, Steffen

    2014-10-01

    Large explosive volcanic eruptions can inject massive amounts of sulfuric gases into the Earth's atmosphere and, in so doing, affect global climate. The January 1835 eruption of Cosigüina volcano, Nicaragua, ranks among the Americas' largest and most explosive historical eruptions, but whether it had effects on global climate remains ambiguous. New petrologic analyses of the Cosigüina deposits reveal that the eruption released enough sulfur to explain a prominent circa A.D. 1835 sulfate anomaly in ice cores from both the Arctic and Antarctic. A compilation of temperature-sensitive tree ring chronologies indicates appreciable cooling of the Earth's surface in response to the eruption, consistent with instrumental temperature records. We conclude that this eruption represents one of the most important sulfur-producing events of the last few centuries and had a sizable climate impact rivaling that of the 1991 eruption of Mount Pinatubo.

  16. Raman Spectroscopy of InAs Based Nanowires & Electronic Characterization of Heterostructure InAs/GaInAs Nanowires

    DEFF Research Database (Denmark)

    Tanta, Rawa

    The work presented in this thesis represents two main topics. The first one, which covers a bigger volume of the thesis, is mainly about Raman spectroscopy on individual InAs based nanowires. The second part presents electronic characterization of heterostructure InAs/GaInAs nanowires. Raman...... modes. In the last chapter of this thesis we present a study on electrical characterization of InAs/GaInAs heterostructure nanowires. First, we performed selective etching experiments in order to locate the barriers. Second, the barriers were probed electrically by performing thermally activated...... spectroscopy measurements on InAs based nanowires include several topics. Firstly, we use polarized Raman spectroscopy for determining the crystal orientation of the nanowires based on conventional Raman selection rules. We studied the effect of the high power laser irradiation on the nanowire, and its...

  17. Seeded growth of InP and InAs quantum rods using indium acetate and myristic acid

    Energy Technology Data Exchange (ETDEWEB)

    Shweky, Itzhak [Institute of Chemistry, Farkas Center for Light Induced Processes, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Center for Nanoscience and Nanotechnology, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Aharoni, Assaf [Institute of Chemistry, Farkas Center for Light Induced Processes, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Center for Nanoscience and Nanotechnology, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Mokari, Taleb [Institute of Chemistry, Farkas Center for Light Induced Processes, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Center for Nanoscience and Nanotechnology, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Rothenberg, Eli [Institute of Chemistry, Farkas Center for Light Induced Processes, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Center for Nanoscience and Nanotechnology, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Nadler, Moshe [Institute of Chemistry, Farkas Center for Light Induced Processes, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Center for Nanoscience and Nanotechnology, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Popov, Inna [Center for Nanoscience and Nanotechnology, Hebrew University of Jerusalem, Jerusalem 91904 (Israel); Banin, Uri [Institute of Chemistry, Farkas Center for Light Induced Processes, Hebrew University of Jerusalem, Jerusalem 91904 (Israel) and Center for Nanoscience and Nanotechnology, Hebrew University of Jerusalem, Jerusalem 91904 (Israel)]. E-mail: banin@chem.ch.huji.ac.il

    2006-07-15

    A synthesis of soluble III-V semiconductor quantum rods using gold nanoparticles to direct and catalyze one-dimensional growth is developed. The growth takes place via the solution-liquid-solid (SLS) mechanism where proper precursors are injected into a coordinating solvent. We report the synthesis of InP nanorods using indium acetate and myristic acid with gold nanoparticles as the catalysts in the SLS growth mode. A similar route was successfully developed for the growth of InAs nanorods. We find that the amount of Au catalyst in the reaction is an important parameter to achieve shape control. Transmission electron microscope (TEM) images of InP and InAs nanocrystals revealed that the crystals are mostly rod-shaped, and provide strong evidence for Au presence in one edge. The rods were characterized structurally using X-ray diffraction and high-resolution TEM and optically by absorption and photoluminescence.

  18. Atomic structures of a monolayer of AlAs, GaAs, and InAs on Si(111)

    International Nuclear Information System (INIS)

    Lee, Geunjung; Yoon, Younggui

    2010-01-01

    We study atomic structures of a monolayer of AlAs, GaAs, and InAs on a Si(111) substrate from first-principles. The surface with the stacking sequence of ...SiSiMAsSiAs is energetically more stable than the surface with the stacking sequence of ...SiSiSiAsMAs, where M is Al, Ga, or In. The atomic structure of the three top layers of the low-energy surfaces are quite robust, irrespective of M, and the atomic structure of the AlAsSiAs terminated surface and that of the GaAsSiAs terminated surface are very similar. For the high-energy AsMAs terminated surfaces, the broken local tetrahedral symmetry plays an important role in the atomic structures. The calculated atomic structures of InAs on the Si(111) substrate depart most from the structure of crystalline Si.

  19. Growth and anisotropic transport properties of self-assembled InAs nanostructures in InP

    Energy Technology Data Exchange (ETDEWEB)

    Bierwagen, O.

    2007-12-20

    Self-assembled InAs nanostructures in InP, comprising quantum wells, quantum wires, and quantum dots, are studied in terms of their formation and properties. In particular, the structural, optical, and anisotropic transport properties of the nanostructures are investigated. The focus is a comprehending exploration of the anisotropic in-plane transport in large ensembles of laterally coupled InAs nanostructures. The self-assembled Stranski-Krastanov growth of InAs nanostructures is studied by gas-source molecular beam epitaxy on both nominally oriented and vicinal InP(001). Optical polarization of the interband transitions arising from the nanostructure type is demonstrated by photoluminescence and transmission spectroscopy. The experimentally convenient four-contact van der Pauw Hall measurement of rectangularly shaped semiconductors, usually applied to isotropic systems, is extended to yield the anisotropic transport properties. Temperature dependent transport measurements are performed in large ensembles of laterally closely spaced nanostructures. The transport of quantum wire-, quantum dash- and quantum dot containing samples is highly anisotropic with the principal axes of conductivity aligned to the <110> directions. The direction of higher mobility is [ anti 110], which is parallel to the direction of the quantum wires. In extreme cases, the anisotropies exceed 30 for electrons, and 100 for holes. The extreme anisotropy for holes is due to diffusive transport through extended states in the [ anti 110], and hopping transport through laterally localized states in the [110] direction, within the same sample. A novel 5-terminal electronic switching device based on gate-controlled transport anisotropy is proposed. The gate-control of the transport anisotropy in modulation-doped, self-organized InAs quantum wires embedded in InP is demonstrated. (orig.)

  20. Heterostructures on the basis of GaAs with quantum points of InAs for photo-electric transformers

    Directory of Open Access Journals (Sweden)

    Maronchuk I. E.

    2008-12-01

    Full Text Available Heterostructures based on GaAs with InAs quantum dots obtained in the process of liquid-phase epitaxy by the method of pulse cooling of saturated solution in indium or heterostructures containing quantum dots in the area of the p–n-junction were much worse than control solar cells manufactured on the same structures but without quantum dots. Solar cells containing quantum dots in the p-region were slightly better than control solar cells.

  1. Growth and anisotropic transport properties of self-assembled InAs nanostructures in InP

    International Nuclear Information System (INIS)

    Bierwagen, O.

    2007-01-01

    Self-assembled InAs nanostructures in InP, comprising quantum wells, quantum wires, and quantum dots, are studied in terms of their formation and properties. In particular, the structural, optical, and anisotropic transport properties of the nanostructures are investigated. The focus is a comprehending exploration of the anisotropic in-plane transport in large ensembles of laterally coupled InAs nanostructures. The self-assembled Stranski-Krastanov growth of InAs nanostructures is studied by gas-source molecular beam epitaxy on both nominally oriented and vicinal InP(001). Optical polarization of the interband transitions arising from the nanostructure type is demonstrated by photoluminescence and transmission spectroscopy. The experimentally convenient four-contact van der Pauw Hall measurement of rectangularly shaped semiconductors, usually applied to isotropic systems, is extended to yield the anisotropic transport properties. Temperature dependent transport measurements are performed in large ensembles of laterally closely spaced nanostructures. The transport of quantum wire-, quantum dash- and quantum dot containing samples is highly anisotropic with the principal axes of conductivity aligned to the directions. The direction of higher mobility is [ anti 110], which is parallel to the direction of the quantum wires. In extreme cases, the anisotropies exceed 30 for electrons, and 100 for holes. The extreme anisotropy for holes is due to diffusive transport through extended states in the [ anti 110], and hopping transport through laterally localized states in the [110] direction, within the same sample. A novel 5-terminal electronic switching device based on gate-controlled transport anisotropy is proposed. The gate-control of the transport anisotropy in modulation-doped, self-organized InAs quantum wires embedded in InP is demonstrated. (orig.)

  2. Bexarotene ligand pharmaceuticals.

    Science.gov (United States)

    Hurst, R E

    2000-12-01

    Bexarotene (LGD-1069), from Ligand, was the first retinoid X receptor (RXR)-selective, antitumor retinoid to enter clinical trials. The company launched the drug for the treatment of cutaneous T-cell lymphoma (CTCL), as Targretin capsules, in the US in January 2000 [359023]. The company filed an NDA for Targretin capsules in June 1999, and for topical gel in December 1999 [329011], [349982] specifically for once-daily oral administration for the treatment of patients with early-stage CTCL who have not tolerated other therapies, patients with refractory or persistent early stage CTCL and patients with refractory advanced stage CTCL. The FDA approved Targretin capsules at the end of December 1999 for once-daily oral treatment of all stages of CTCL in patients refractory to at least one prior systemic therapy, at an initial dose of 300 mg/m2/day. After an NDA was submitted in December 1999 for Targretin gel, the drug received Priority Review status for use as a treatment of cutaneous lesions in patients with stage IA, IB or IIA CTCL [354836]. The FDA issued an approvable letter in June 2000, and granted marketing clearance for CTCL in the same month [370687], [372768], [372769], [373279]. Ligand had received Orphan Drug designation for this indication [329011]. At the request of the FDA, Ligand agreed to carry out certain post-approval phase IV and pharmacokinetic studies [351604]. The company filed an MAA with the EMEA for Targretin Capsules to treat lymphoma in November 1999 [348944]. The NDA for Targretin gel is based on a multicenter phase III trial that was conducted in the US, Canada, Europe and Australia involving 50 patients and a multicenter phase I/II clinical program involving 67 patients. Targretin gel was evaluated for the treatment of patients with early stage CTCL (IA-IIA) who were refractory to, intolerant to, or reached a response plateau for at least 6 months on at least two prior therapies. Efficacy results exceeded the protocol-defined response

  3. Effect of a low-temperature-grown GaAs layer on InAs quantum-dot photoluminescence

    Energy Technology Data Exchange (ETDEWEB)

    Kosarev, A. N.; Chaldyshev, V. V., E-mail: chald.gvg@mail.ioffe.ru [Russian Academy of Sciences, Ioffe Physical–Technical Institute (Russian Federation); Preobrazhenskii, V. V.; Putyato, M. A.; Semyagin, B. R. [Russian Academy of Sciences, Rzhanov Institute of Semiconductor Physics, Siberian Branch (Russian Federation)

    2016-11-15

    The photoluminescence of InAs semiconductor quantum dots overgrown by GaAs in the low-temperature mode (LT-GaAs) using various spacer layers or without them is studied. Spacer layers are thin GaAs or AlAs layers grown at temperatures normal for molecular-beam epitaxy (MBE). Direct overgrowth leads to photoluminescence disappearance. When using a thin GaAs spacer layer, the photoluminescence from InAs quantum dots is partially recovered; however, its intensity appears lower by two orders of magnitude than in the reference sample in which the quantum-dot array is overgrown at normal temperature. The use of wider-gap AlAs as a spacer-layer material leads to the enhancement of photoluminescence from InAs quantum dots, but it is still more than ten times lower than that of reference-sample emission. A model taking into account carrier generation by light, diffusion and tunneling from quantum dots to the LT-GaAs layer is constructed.

  4. Quantum Dots obtained by LPE from under-saturated In-As liquid phases on GaAs substrates

    Energy Technology Data Exchange (ETDEWEB)

    Ortiz F E; Mishurnyi V; Gorbatchev A; De Anda F [Universidad Autonoma de San Luis Potosi, Instituto de Investigacion en Comunicacion Optica, Av. Karacorum 1470, Col. Lomas 4a Sec., CP 78210San Luis PotosI (Mexico); Prutskij T, E-mail: fcoe_ov@prodigy.net.mx, E-mail: andre@cactus.iico.uaslp.mx [BUAP, Instituto de Ciencias, Apartado Postal 207, 72000, Puebla (Mexico)

    2011-01-01

    In this work we inform about quantum dots (QD) obtained by Liquid Phase Epitaxy (LPE) on GaAs substrates from under-saturated In-As liquid phases. In our processes, we have prepared saturated In-rich liquid phases by dissolving an InAs wafer at one of the temperatures interval from 450 to 414 C for 60 minutes. The contact between In-As liquid phase and the GaAs substrate was always done at a constant temperature of 444 C for 5 seconds. Thus, the growth temperature for most of the samples was higher than the liquidus temperature. We think that the growth driving force is related to a transient process that occurs when the system is trying to reach equilibrium. Under the atom force microscope (AFM) we have observed nano-islands on the surfaces of the samples obtained from under-saturated liquid phases prepared at 438, 432 and 426 C. The 25 K photoluminescence spectrum shows a peak at a 1.33 eV, in addition to the GaAs related line.

  5. Calculation of Nonlinear Thermoelectric Coefficients of InAs1-xSbx Using Monte Carlo Method

    Energy Technology Data Exchange (ETDEWEB)

    Sadeghian, RB; Bahk, JH; Bian, ZX; Shakouri, A

    2011-12-28

    It was found that the nonlinear Peltier effect could take place and increase the cooling power density when a lightly doped thermoelectric material is under a large electrical field. This effect is due to the Seebeck coefficient enhancement from an electron distribution far from equilibrium. In the nonequilibrium transport regime, the solution of the Boltzmann transport equation in the relaxation-time approximation ceases to apply. The Monte Carlo method, on the other hand, proves to be a capable tool for simulation of semiconductor devices at small scales as well as thermoelectric effects with local nonequilibrium charge distribution. InAs1-xSb is a favorable thermoelectric material for nonlinear operation owing to its high mobility inherited from the binary compounds InSb and InAs. In this work we report simulation results on the nonlinear Peltier power of InAs1-xSb at low doping levels, at room temperature and at low temperatures. The thermoelectric power factor in nonlinear operation is compared with the maximum value that can be achieved with optimal doping in the linear transport regime.

  6. Coarsening process of high-density InAs quantum dots on Sb-irradiated GaAs

    Science.gov (United States)

    Kakuda, Naoki; Yamaguchi, Koichi

    2018-04-01

    High-density InAs quantum dots were grown on Sb-irradiated GaAs(001) by MBE. From InAs coverage and Sb irradiation time (SIT) dependences, the coarsening process of dots for long SIT (50 s) was classified according to four coverage regions. After the dot density rapidly increased and then reached the maximum (region I), the dot density decreased as the InAs coverage increased (region II). This decrease in dot density was attributed to quantum dot ripening. For a short SIT (7 s), the dot density was maintained without the ripening. In region III, the dot density was nearly constant value [(1.2–1.4) × 1011 cm‑2], despite the different SITs. In addition, the dot size was limited by stable {011} facets, and an inhomogeneous broadening of dot size distribution was improved. However, for a long SIT (50 s), small dots remained owing to the ripening. In region IV, coalescence occurred, and the density of giant dots slightly increased.

  7. Effect of antimony incorporation on the density, shape, and luminescence of InAs quantum dots

    Science.gov (United States)

    Chen, J. F.; Chiang, C. H.; Wu, Y. H.; Chang, L.; Chi, J. Y.

    2008-07-01

    This work investigates the surfactant effect on exposed and buried InAs quantum dots (QDs) by incorporating Sb into the QD layers with various Sb beam equivalent pressures (BEPs). Secondary ion mass spectroscopy shows the presence of Sb in the exposed and buried QD layers with the Sb intensity in the exposed layer substantially exceeding that in the buried layer. Incorporating Sb can reduce the density of the exposed QDs by more than two orders of magnitude. However, a high Sb BEP yields a surface morphology with a regular periodic structure of ellipsoid terraces. A good room-temperature photoluminescence (PL) at ˜1600 nm from the exposed QDs is observed, suggesting that the Sb incorporation probably improves the emission efficiency by reducing the surface recombination velocity at the surface of the exposed QDs. Increasing Sb BEP causes a blueshift of the emission from the exposed QDs due to a reduction in the dot height as suggested by atomic force microscopy. Increasing Sb BEP can also blueshift the ˜1300 nm emission from the buried QDs by decreasing the dot height. However, a high Sb BEP yields a quantum well-like PL feature formed by the clustering of the buried QDs into an undulated planar layer. These results indicate a marked Sb surfactant effect that can be used to control the density, shape, and luminescence of the exposed and buried QDs.

  8. Strong composition-dependent disorder in InAs1-xNx alloys

    International Nuclear Information System (INIS)

    Benaissa, H.; Zaoui, A.; Ferhat, M.

    2009-01-01

    We investigate the main causes of disorder in the InAs 1-x N x alloys (x = 0, 0.03125, 0.0625, 0.09375, 0.125, 0.25, 0.5, 0.75, 0.875, 0.90625, 0.9375, 0.96875 and 1). The calculation is based on the density-functional theory in the local-density approximation. We use a plane wave-expansion non-norm conserving ab initio Vanderbilt pseudopotentials. To avoid the difficulty of considering the huge number of atomic configurations, we use an appropriate strategy in which we consider four configurations for a given composition where the N atoms are not randomly distributed. We mainly show that the band gap decreases (increases) rapidly with increasing (decreasing) compositions of N. As a consequence the optical band gap bowing is found to be strong and composition dependent. The obtained compounds, from these alloys, may change from semi-conducting to metal (passing to a negative bowing) and could be useful for device applications, especially at certain composition.

  9. The polarization response in InAs quantum dots: theoretical correlation between composition and electronic properties

    International Nuclear Information System (INIS)

    Usman, Muhammad; O’Reilly, Eoin P; Tasco, Vittorianna; Todaro, Maria Teresa; De Giorgi, Milena; Passaseo, Adriana; Klimeck, Gerhard

    2012-01-01

    III–V growth and surface conditions strongly influence the physical structure and resulting optical properties of self-assembled quantum dots (QDs). Beyond the design of a desired active optical wavelength, the polarization response of QDs is of particular interest for optical communications and quantum information science. Previous theoretical studies based on a pure InAs QD model failed to reproduce experimentally observed polarization properties. In this work, multi-million atom simulations are performed in an effort to understand the correlation between chemical composition and polarization properties of QDs. A systematic analysis of QD structural parameters leads us to propose a two-layer composition model, mimicking In segregation and In–Ga intermixing effects. This model, consistent with mostly accepted compositional findings, allows us to accurately fit the experimental PL spectra. The detailed study of QD morphology parameters presented here serves as a tool for using growth dynamics to engineer the strain field inside and around the QD structures, allowing tuning of the polarization response. (paper)

  10. Extreme Harmonic Generation in an InAs Spin-Orbit Qubit

    Science.gov (United States)

    Stehlik, J.; Schroer, M. D.; Maialle, M. Z.; Degani, M. H.; Petta, J. R.

    2014-03-01

    Strong spin-orbit materials have shown great promise in the field of quantum computation. Unlike conventional semiconductor materials, fast all-electrical control is achieved through electric dipole spin resonance (EDSR). In this work we explore EDSR in an InAs nanowire spin-orbit qubit. We observe signs of harmonic generation where spin flips occur at the resonance condition nhf = gμB B , where f is the applied frequency, B is the magnetic field, g is the g-factor and n is an integer. Near the interdot charge transition we observe harmonics up to n = 8, indicating extreme harmonic generation. At far detuning we only observe the n = 1 resonance. Further, we find odd/even structure in the harmonic response: odd harmonics result in an increase in the leakage current while even harmonics result in its suppression. Finally we observe oscillations in the resonant current as a function of detuning. The striking detuning dependence suggests that the harmonics may be caused by Landau-Zener transitions occurring due to the anti-crossing between the differing charge states. Numerical simulations of the system are qualitatively consistent with this picture. Funded by the Sloan and Packard Foundations, the NSF, and the Army Research Office. M.Z.M. and M.H.D. were funded by Fundação de Amparo à Pesquisa de São Paulo (Fapesp) and INCT-DISSE/CNPq, Brazil.

  11. Mid-Infrared Photoconductivity in Self-Assembled InAs Quantum Dots

    Science.gov (United States)

    Berryman, K. W.; Lyon, S. A.; Segev, Mordechai

    1997-03-01

    Observations of mid-infrared photoconductivity in self-assembled InAs quantum dots are observed. The dots, which self-assemble into squat pyramidal shapes approximately 10 nm on a side and 2-3 nm high, are grown using standard molecular beam epitaxy techniques and coherently strained in a matrix of Al_0.3Ga_0.7As which has been grown on a GaAs substrate. Using a variety of cladding structures and dots doped with electrons, normal incidence photoconductivity has been measured at a range of wavelengths in the mid-infrared. Observations at different sample temperatures and applied bias allows discrimination and explanation of different tranistion processes, including excitation of carriers from the ground state of the dots into both excited states and the continuum. Photoluminescence and electroluminescence experiments are in good agreement with the observed optical transitions. The large optical response of these quantum dot samples suggests possible future use as novel mid-infrared detectors. Infrared photoconductivity is investigated for several different dot structures, and the possibility of further optimization of self-assembled quantum dots for both mid-infrared detection and emission will be discussed.

  12. An Integrated Nonlinear Analysis library - (INA) for solar system plasma turbulence

    Science.gov (United States)

    Munteanu, Costel; Kovacs, Peter; Echim, Marius; Koppan, Andras

    2014-05-01

    We present an integrated software library dedicated to the analysis of time series recorded in space and adapted to investigate turbulence, intermittency and multifractals. The library is written in MATLAB and provides a graphical user interface (GUI) customized for the analysis of space physics data available online like: Coordinated Data Analysis Web (CDAWeb), Automated Multi Dataset Analysis system (AMDA), Planetary Science Archive (PSA), World Data Center Kyoto (WDC), Ulysses Final Archive (UFA) and Cluster Active Archive (CAA). Three main modules are already implemented in INA : the Power Spectral Density (PSD) Analysis, the Wavelet and Intemittency Analysis and the Probability Density Functions (PDF) analysis.The layered structure of the software allows the user to easily switch between different modules/methods while retaining the same time interval for the analysis. The wavelet analysis module includes algorithms to compute and analyse the PSD, the Scalogram, the Local Intermittency Measure (LIM) or the Flatness parameter. The PDF analysis module includes algorithms for computing the PDFs for a range of scales and parameters fully customizable by the user; it also computes the Flatness parameter and enables fast comparison with standard PDF profiles like, for instance, the Gaussian PDF. The library has been already tested on Cluster and Venus Express data and we will show relevant examples. Research supported by the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no 313038/STORM, and a grant of the Romanian Ministry of National Education, CNCS UEFISCDI, project number PN-II-ID PCE-2012-4-0418.

  13. Ligand Depot: a data warehouse for ligands bound to macromolecules.

    Science.gov (United States)

    Feng, Zukang; Chen, Li; Maddula, Himabindu; Akcan, Ozgur; Oughtred, Rose; Berman, Helen M; Westbrook, John

    2004-09-01

    Ligand Depot is an integrated data resource for finding information about small molecules bound to proteins and nucleic acids. The initial release (version 1.0, November, 2003) focuses on providing chemical and structural information for small molecules found as part of the structures deposited in the Protein Data Bank. Ligand Depot accepts keyword-based queries and also provides a graphical interface for performing chemical substructure searches. A wide variety of web resources that contain information on small molecules may also be accessed through Ligand Depot. Ligand Depot is available at http://ligand-depot.rutgers.edu/. Version 1.0 supports multiple operating systems including Windows, Unix, Linux and the Macintosh operating system. The current drawing tool works in Internet Explorer, Netscape and Mozilla on Windows, Unix and Linux.

  14. Melatonin: functions and ligands.

    Science.gov (United States)

    Singh, Mahaveer; Jadhav, Hemant R

    2014-09-01

    Melatonin is a chronobiotic substance that acts as synchronizer by stabilizing bodily rhythms. Its synthesis occurs in various locations throughout the body, including the pineal gland, skin, lymphocytes and gastrointestinal tract (GIT). Its synthesis and secretion is controlled by light and dark conditions, whereby light decreases and darkness increases its production. Thus, melatonin is also known as the 'hormone of darkness'. Melatonin and analogs that bind to the melatonin receptors are important because of their role in the management of depression, insomnia, epilepsy, Alzheimer's disease (AD), diabetes, obesity, alopecia, migraine, cancer, and immune and cardiac disorders. In this review, we discuss the mechanism of action of melatonin in these disorders, which could aid in the design of novel melatonin receptor ligands. Copyright © 2014 Elsevier Ltd. All rights reserved.

  15. On the evolution of InAs thin films grown by molecular beam epitaxy on the GaAs(001) surface

    International Nuclear Information System (INIS)

    Grabowski, Jan

    2010-01-01

    Semiconductor nanostructures are currently of high interest for a wide variety of electronic and optoelectronic applications. A large number of devices, in particular for the optical data transmission in the long-wavelength range, essential in modern communication, are based on InAs/GaAs quantum dot (QD) structures. Though the properties of the InAs/GaAs QDs have been extensively studied, only little is known about the formation and structure of the wetting layer (WL) yet. In the present work, the pathway of the InAs WL evolution is studied in detail. For this purpose, InAs thin films in the range of one monolayer (ML) are deposited on the GaAs(001) surface by molecular beam epitaxy (MBE) and studied by reflection high energy electron diffraction (RHEED) and in particular by scanning tunneling microscopy (STM). The InAs thin films are grown in both typical growth regimes, on the GaAs-c(4 x 4) and the GaAs-β2(2 x 4) reconstructed surface, in a variety of thicknesses starting from submonolayers with 0.09 ML of InAs up to 1.65 ML of InAs exceeding the critical thickness for QD growth. In principle, three growth stages are found. At low InAs coverages, the indium adsorbs in agglomerations of typically eight In atoms at energetically preferable surface sites. In the STM images, the signatures of these In agglomerations appear with a clear bright contrast. A structural model for the initial formation of these signatures is presented, and its electronic and strain related properties are discussed. At an InAs coverage of about 0.67ML the initial surface transforms into a (4 x 3) reconstructed In 2/3 Ga 1/3 As ML and the detailed structure and strain properties of this surface are unraveled. On top of the InGaAs ML further deposited InAs forms a second layer, characterized by a typical zig-zag alignment of (2 x 4) reconstructed unit cells, with an alternating α2/α2-m configuration. In contrast to the previous surface reconstructions, where structural strain is

  16. On the evolution of InAs thin films grown by molecular beam epitaxy on the GaAs(001) surface

    Energy Technology Data Exchange (ETDEWEB)

    Grabowski, Jan

    2010-12-14

    Semiconductor nanostructures are currently of high interest for a wide variety of electronic and optoelectronic applications. A large number of devices, in particular for the optical data transmission in the long-wavelength range, essential in modern communication, are based on InAs/GaAs quantum dot (QD) structures. Though the properties of the InAs/GaAs QDs have been extensively studied, only little is known about the formation and structure of the wetting layer (WL) yet. In the present work, the pathway of the InAs WL evolution is studied in detail. For this purpose, InAs thin films in the range of one monolayer (ML) are deposited on the GaAs(001) surface by molecular beam epitaxy (MBE) and studied by reflection high energy electron diffraction (RHEED) and in particular by scanning tunneling microscopy (STM). The InAs thin films are grown in both typical growth regimes, on the GaAs-c(4 x 4) and the GaAs-{beta}2(2 x 4) reconstructed surface, in a variety of thicknesses starting from submonolayers with 0.09 ML of InAs up to 1.65 ML of InAs exceeding the critical thickness for QD growth. In principle, three growth stages are found. At low InAs coverages, the indium adsorbs in agglomerations of typically eight In atoms at energetically preferable surface sites. In the STM images, the signatures of these In agglomerations appear with a clear bright contrast. A structural model for the initial formation of these signatures is presented, and its electronic and strain related properties are discussed. At an InAs coverage of about 0.67ML the initial surface transforms into a (4 x 3) reconstructed In{sub 2/3}Ga{sub 1/3}As ML and the detailed structure and strain properties of this surface are unraveled. On top of the InGaAs ML further deposited InAs forms a second layer, characterized by a typical zig-zag alignment of (2 x 4) reconstructed unit cells, with an alternating {alpha}2/{alpha}2-m configuration. In contrast to the previous surface reconstructions, where

  17. Growth and electrical characterization of Zn-doped InAs and InAs{sub 1-x}Sb{sub x}

    Energy Technology Data Exchange (ETDEWEB)

    Venter, A., E-mail: andre.venter@nmmu.ac.z [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth (South Africa); Shamba, P.; Botha, L.; Botha, J.R. [Department of Physics, Nelson Mandela Metropolitan University, PO Box 77000, Port Elizabeth (South Africa)

    2009-06-01

    The electrical properties of Zn doped InAs and InAsSb layers grown on semi-insulating GaAs by metal organic vapour phase epitaxy, using dimethyl zinc as the p-type dopant source, have been studied. The influence of dopant flow rate, V/III ratio and substrate orientation on the electrical properties of these InAs and InAs{sub 1-x}Sb{sub x} layers have been studied at a few appropriate growth temperatures. A promising group V source, tertiary butyl arsenic was used as an alternative to arsenic hydride in the case of InAs growth. The electrical properties of the InAs and InAs{sub 1-x}Sb{sub x} epitaxial layers were mainly studied by the Hall effect. However, surface accumulation in these materials results in deceptive Hall results being extracted. A two layer model (assuming the layer to consist of two parallel conducting paths viz. surface and bulk) has therefore been used to extract sensible transport properties. In addition, conventional Hall measurements ignores the high electron to hole mobility ratio in InAs and InAsSb leading to erroneous transport properties.

  18. Low-voltage InAsP/InAs HBT and metamorphic InAs BJT devices grown by molecular beam epitaxy

    Science.gov (United States)

    Averett, K. L.; Wu, X.; Koch, M. W.; Wicks, G. W.

    2003-04-01

    Two advances in InAs-based bipolar transistor technology are reported. Metamorphic InAs bipolar junction transistors (BJTs), grown on semi-insulating GaAs substrates, are reported for the first time, showing current gains comparable to similar structures grown homoepitaxially on InAs substrates. Measurements by atomic force microscopy report root-mean-square surface roughness as low as 0.661 nm, for a metamorphic BJT structure with a 5 μm thick InAs buffer. The quality of the epitaxial structure was investigated as a function of the buffer layer thickness, by measuring the reverse-leakage current density of metamorphic BJTs of 1, 2, and 5 μm InAs buffer layers, showing improved electrical characteristics with increasing buffer layer thickness. A second technological advance is also reported, concerning the development of a heterojunction bipolar transistor (HBT), with a strained, pseudomorphic InAs 1- yP y ternary for the wide-gap emitter. The common emitter current gain of a control BJT device was measured at β=110, and the HBT device, of identical doping structure achieved β=180.

  19. 99mTc-MIBI/123I-Na subtraction scanning for localized parathyroid adenoma in patients with asymptomatic/mild primary hyperparathyroidism

    International Nuclear Information System (INIS)

    Tanaka, Yuji; Funahashi, Hiroomi; Imai, Tsuneo

    1996-01-01

    Primary hyperparathyroidism is most commonly detected as a mild elevation of the serum calcium concentration. In the present study, the utility of 99m Tc-methoxyisobutylisonitrile (MIBI) imaging before initial surgery was evaluated for localizing abnormal parathyroid glands in patients with asymptomatic and mild primary hyperparathyroidism. The results were compared with those of thallium-technetium subtraction scanning (TTSS). 99m Tc-MIBI/ 123 I-Na subtraction scanning was performed in 11 patients, and TTSS was performed in 10 of them. The sensitivity was 100% and the positive predictive value was 92% for 99m Tc-MIBI/ 123 I-Na, while the sensitivity was 50% and the positive predictive value was 100% for TTSS. The smallest gland detected weighed 85 mg in 99m Tc-MIBI/ 123 I-Na, and 570 mg in TTSS. There was a difference between the median weight of adenomas which were detected by 99m Tc-MIBI/ 123 I-Na (754 mg), and those which were detected by TTSS (1,195 mg). These results suggest that TTSS parathyroid scintigraphy could give way to 99m Tc-MIBI/ 123 I-Na parathyroid scintigraphy for improved detection of low-weight abnormal parathyroid glands. (author)

  20. Dampak Biaya Laboratorium Terhadap Kesenjangan Tarif INA-CBGs dan Biaya Riil Diagnosis Leukemia

    Directory of Open Access Journals (Sweden)

    Diah Indriani

    2013-05-01

    Full Text Available Selama penerapan Diagnosis Related Group di Rumah Sakit Umum Pusat (RSUP Dr. Sardjito, terjadi kesenjangan tarif biaya riil pelayanan kesehatan dengan tarif Indonesia Case Base Groups (INA-CBGs. Penyebab terbesar kesenjangan tarif tersebut adalah pelayanan obat dan penggunaan sumber daya laboratorium yang tidak efisien. Biaya pelayanan penunjang medis untuk pasien leukemia limfoblastik akut adalah sekitar 23,8% dari total biaya pelayanan kesehatan. Penelitian ini bertujuan untuk mengetahui tingkat efisiensi penggunan sumber daya laboratorium dan pengaruh terhadap kesenjangan tarif. Penelitian ini menganalisis semua rekam medis dan data biaya pelayanan laboratorium pasien leukemia limfoblastik akut tahun 2009 _ 2010 di RSUP Dr. Sardjito Yogyakarta. Pemeriksaan kimia klinik menunjukkan pola pasien yang semakin parah, proporsi biaya pemeriksaan kimia klinik semakin rendah. Kondisi ini juga terjadi pada pemeriksaan radiologi, urine dan tinja rutin. Sementara pada pemeriksaan hematologi, mikrobiologi, dan imunologi/serologi menunjukkan pola semakin parah pasien maka semakin tinggi proporsi biaya pemeriksaan. Analisis regresi menemukan pemeriksaan kimia klinik meliputi mikrobiologi darah, ureum, magnesium, creatine kinase MB (blood menyebabkan kesenjangan tarif semakin meningkat atau rumah sakit semakin dirugikan. Model regresi linier ini mempunyai nilai R2 sebesar 0,834 dengan nilai F = 84,475 (P < 0,05. Ketidakefisienan penggunaan sumber daya laboratorium pada pemeriksaan kimia klinik terdapat pada kelompok pasien tingkat keparahan ringan. Problems occurred during the implementation of Diagnosis Related Group in Sardjito Hospital Yogyakarta. There was gap price between the real cost of health care and Indonesia Case Base Groups (INA-CBGs cost. The cause of the gap price was drug delivery and use of laboratory resources inefficiently. Cost of medical support services for acute lymphoblactic leukemia patients about 23.8% of the total cost of health

  1. Strategic planning of INA-CORS development for public service and tectonic deformation study

    Science.gov (United States)

    Syetiawan, Agung; Gaol, Yustisi Ardhitasari Lumban; Safi'i, Ayu Nur

    2017-07-01

    GPS technology can be applied for surveying, mapping and research purposes. The simplicity of GPS technology for positioning make it become the first choice for survey compared with another positioning method. GPS can measure a position with various accuracy level based on the measurement method. In order to facilitate the GPS positioning, many organizations are establishing permanent GPS station. National Geodetic Survey (NGS) called it as Continuously Operating Reference Stations (CORS). Those devices continuously collect and record GPS data to be used by users. CORS has been built by several government agencies for particular purposes and scattered throughout Indonesia. Geospatial Information Agency (BIG) as a geospatial information providers begin to compile a grand design of Indonesia CORS (INA-CORS) that can be used for public service such as Real Time Kinematic (RTK), RINEX data request, or post-processing service and for tectonic deformation study to determine the deformation models of Indonesia and to evaluate the national geospatial reference system. This study aims to review the ideal location to develop CORS network distribution. The method was used is to perform spatial analysis on the data distribution of BIG and BPN CORS overlayed with Seismotectonic Map of Indonesia and land cover. The ideal condition to be achieved is that CORS will be available on each radius of 50 km. The result showed that CORS distribution in Java and Nusa Tenggara are already tight while on Sumatra, Celebes and Moluccas are still need to be more tighten. Meanwhile, the development of CORS in Papua will encounter obstacles toward road access and networking. This analysis result can be used as consideration for determining the priorities of CORS development in Indonesia.

  2. Glutamate receptor ligands

    DEFF Research Database (Denmark)

    Guldbrandt, Mette; Johansen, Tommy N; Frydenvang, Karla Andrea

    2002-01-01

    Homologation and substitution on the carbon backbone of (S)-glutamic acid [(S)-Glu, 1], as well as absolute stereochemistry, are structural parameters of key importance for the pharmacological profile of (S)-Glu receptor ligands. We describe a series of methyl-substituted 2-aminoadipic acid (AA...... or slightly lower potencies than (S)-AA [e.g., EC(50) = 76 microM for (2S,4S)-4-methyl-AA (5a) as compared to EC(50) = 35 microM for (S)-AA]. The position of the methyl substituent had a profound effect on the observed pharmacology, whereas the absolute stereochemistry at the methylated carbon atom had a very......) analogs, and the synthesis, stereochemistry, and enantiopharmacology of 3-methyl-AA (4a-d), 4-methyl-AA (5a-d), 5-methyl-AA (6a-d), and (E)-Delta(4)-5-methyl-AA (7a and 7b) are reported. The compounds were resolved using chiral HPLC and the configurational assignments of the enantiomers were based on X...

  3. Stacking InAs quantum dots over ErAs semimetal nanoparticles on GaAs (0 0 1) using molecular beam epitaxy

    Science.gov (United States)

    Zhang, Yuanchang; Eyink, Kurt G.; Grazulis, Lawrence; Hill, Madelyn; Peoples, Joseph; Mahalingam, Krishnamurthy

    2017-11-01

    Hybrid nanostructures are known to elicit an enhanced optical response. We study the directed alignment of ErAs metal nanoparticle (NP) and InAs quantum dot (QD) using molecular beam eptaxy (MBE) in a GaAs matrix. Due to high surface free energy caused by the crystal structure difference, overgrowth of an ErAs NP with GaAs forms a depression that condenses subsequent InAs adatoms to form an inverted QD self-aligned to the underlying ErAs NP. The ErAs NP growth, GaAs overgrowth, and InAs QD deposition were carefully controlled and studied with transmission electron microscopy (TEM) and atomic force microscopy (AFM) to investigate their effects on the QD-NP alignment.

  4. Infrared reflection spectra of multilayer epitaxial heterostructures with embedded InAs and GaAs layers

    International Nuclear Information System (INIS)

    Seredin, P. V.; Domashevskaya, E. P.; Lukin, A. N.; Arsent'ev, I. N.; Vinokurov, D. A.; Tarasov, I. S.

    2008-01-01

    The effect of the thickness of embedded InAs and GaAs layers on the infrared reflection spectra of lattice vibrations for AlInAs/InAs/AlInAs, InGaAs/GaAs/InGaAs, and AlInAs/InGaAs/GaAs/InGaAs/AlInAs multilayer epitaxial heterostructures grown by MOC hydride epitaxy on InP (100) substrates is studied. Relative stresses emerging in the layers surrounding the embedded layers with variation in the number of monolayers from which the quantum dots are formed and with variation the thickness of the layers themselves surrounding the embedded layers are evaluated.

  5. Inhomogeneous Si-doping of gold-seeded InAs nanowires grown by molecular beam epitaxy

    Energy Technology Data Exchange (ETDEWEB)

    Rolland, Chloe; Coinon, Christophe; Wallart, Xavier; Leturcq, Renaud [Institute of Electronics Microelectronics and Nanotechnology, UMR CNRS 8520, ISEN Department, Avenue Poincare, CS60069, 59652 Villeneuve d' Ascq Cedex (France); Caroff, Philippe [Institute of Electronics Microelectronics and Nanotechnology, UMR CNRS 8520, ISEN Department, Avenue Poincare, CS60069, 59652 Villeneuve d' Ascq Cedex (France); Department of Electronic Materials Engineering, Research School of Physics and Engineering, The Australian National University, Canberra, ACT 0200 (Australia)

    2013-06-03

    We have investigated in situ Si doping of InAs nanowires grown by molecular beam epitaxy from gold seeds. The effectiveness of n-type doping is confirmed by electrical measurements showing an increase of the electron density with the Si flux. We also observe an increase of the electron density along the nanowires from the tip to the base, attributed to the dopant incorporation on the nanowire facets whereas no detectable incorporation occurs through the seed. Furthermore, the Si incorporation strongly influences the lateral growth of the nanowires without giving rise to significant tapering, revealing the complex interplay between axial and lateral growth.

  6. New process for high optical quality InAs quantum dots grown on patterned GaAs(001) substrates

    International Nuclear Information System (INIS)

    Alonso-Gonzalez, Pablo; Gonzalez, Luisa; Gonzalez, Yolanda; Fuster, David; Fernandez-Martinez, Ivan; Martin-Sanchez, Javier; Abelmann, Leon

    2007-01-01

    This work presents a selective ultraviolet (UV)-ozone oxidation-chemical etching process that has been used, in combination with laser interference lithography (LIL), for the preparation of GaAs patterned substrates. Further molecular beam epitaxy (MBE) growth of InAs results in ordered InAs/GaAs quantum dot (QD) arrays with high optical quality from the first layer of QDs formed on the patterned substrate. The main result is the development of a patterning technology that allows the engineering of customized geometrical displays of QDs with the same optical quality as those formed spontaneously on flat non-patterned substrates

  7. New process for high optical quality InAs quantum dots grown on patterned GaAs(001) substrates

    Energy Technology Data Exchange (ETDEWEB)

    Alonso-Gonzalez, Pablo [Instituto de Microelectronica de Madrid (CNM, CSIC), Isaac Newton 8, 28760, Tres Cantos, Madrid (Spain); Gonzalez, Luisa [Instituto de Microelectronica de Madrid (CNM, CSIC), Isaac Newton 8, 28760, Tres Cantos, Madrid (Spain); Gonzalez, Yolanda [Instituto de Microelectronica de Madrid (CNM, CSIC), Isaac Newton 8, 28760, Tres Cantos, Madrid (Spain); Fuster, David [Instituto de Microelectronica de Madrid (CNM, CSIC), Isaac Newton 8, 28760, Tres Cantos, Madrid (Spain); Fernandez-Martinez, Ivan [Instituto de Microelectronica de Madrid (CNM, CSIC), Isaac Newton 8, 28760, Tres Cantos, Madrid (Spain); Martin-Sanchez, Javier [Instituto de Microelectronica de Madrid (CNM, CSIC), Isaac Newton 8, 28760, Tres Cantos, Madrid (Spain); Abelmann, Leon [SMI, MESA Institute of Nanotechnology, University of Twente, PO Box 217, 7500 AE, Enschede (Netherlands)

    2007-09-05

    This work presents a selective ultraviolet (UV)-ozone oxidation-chemical etching process that has been used, in combination with laser interference lithography (LIL), for the preparation of GaAs patterned substrates. Further molecular beam epitaxy (MBE) growth of InAs results in ordered InAs/GaAs quantum dot (QD) arrays with high optical quality from the first layer of QDs formed on the patterned substrate. The main result is the development of a patterning technology that allows the engineering of customized geometrical displays of QDs with the same optical quality as those formed spontaneously on flat non-patterned substrates.

  8. Improved optical properties of InAs quantum dots for intermediate band solar cells by suppression of misfit strain relaxation

    Energy Technology Data Exchange (ETDEWEB)

    Xie, H. [Department of Physics, Arizona State University, Tempe, Arizona 85287-1504 (United States); School for Engineering of Matter, Transport, and Energy, Arizona State University, Tempe, Arizona 85287-6106 (United States); Prioli, R. [Department of Physics, Arizona State University, Tempe, Arizona 85287-1504 (United States); Departamento de Física, Pontificia Universidade Católica do Rio de Janeiro, Marques de São Vicente 225, Rio de Janeiro 22452-900 RJ (Brazil); Fischer, A. M.; Ponce, F. A., E-mail: ponce@asu.edu [Department of Physics, Arizona State University, Tempe, Arizona 85287-1504 (United States); Kawabata, R. M. S.; Pinto, L. D.; Souza, P. L. [LabSem, CETUC, Pontificia Universidade Católica do Rio de Janeiro, Marques de São Vicente 225, Rio de Janeiro 22452-900 RJ (Brazil); Instituto Nacional de Ciência e Tecnologia de Nanodispositivos Semicondutores – DISSE – PUC-Rio, RJ (Brazil); Jakomin, R. [Instituto Nacional de Ciência e Tecnologia de Nanodispositivos Semicondutores – DISSE – PUC-Rio, RJ (Brazil); Campus de Xerem, UFRJ, Duque de Caxias-RJ (Brazil); Pires, M. P. [Instituto Nacional de Ciência e Tecnologia de Nanodispositivos Semicondutores – DISSE – PUC-Rio, RJ (Brazil); Instituto de Física, UFRJ, Rio de Janeiro-RJ (Brazil)

    2016-07-21

    The properties of InAs quantum dots (QDs) have been studied for application in intermediate band solar cells. It is found that suppression of plastic relaxation in the QDs has a significant effect on the optoelectronic properties. Partial capping plus annealing is shown to be effective in controlling the height of the QDs and in suppressing plastic relaxation. A force balancing model is used to explain the relationship between plastic relaxation and QD height. A strong luminescence has been observed from strained QDs, indicating the presence of localized states in the desired energy range. No luminescence has been observed from plastically relaxed QDs.

  9. Deep Centers at the Interface in In{sub 2x}Ga{sub 2(1–x)}Te{sub 3}/InAs and In{sub 2}Te{sub 3}/InAs Heterostructures

    Energy Technology Data Exchange (ETDEWEB)

    Domashevskaya, E. P. [Voronezh State University of Engineering Technologies (Russian Federation); Mikhailyuk, E. A. [Branch of the National Research Technological University MISiS, Stary Oskol Technological Institute (Russian Federation); Prokopova, T. V. [Military Training and Research Center “Zhukovskii and Gagarin Air Force Academy” (Russian Federation); Bezryadin, N. N., E-mail: gazon1978@yandex.ru [Voronezh State University of Engineering Technologies (Russian Federation)

    2016-03-15

    The methods of admittance, I–V, and C–V characteristics are used to investigate In{sub 2x}Ga{sub 2(1–x)}Te{sub 3}/InAs and In{sub 2}Te{sub 3}/InAs heterostructures obtained by the technologies of quasi-closed volume and deposition. The spectrum of the distribution of local energy levels at the interface is established. A new acceptor center with an energy of 0.36 eV alongside the known donor level with an energy of 0.5 eV is found by the method of admittance. The acceptor-center concentration N{sub t} depends on the method of fabrication and technological modes. The kinetics of generation–recombination processes in the temperature range of 70–400 K does not affect the insulating properties of the In{sub 2}Te{sub 3} or In{sub 2x}Ga{sub 2(1–x)}Te{sub 3} (x ≈ 0.65) dielectric layer; therefore, the possibility of their use as heterostructures for field-effect transistors is demonstrated.

  10. Dengue virus photo-inactivated in presence of 1,5-iodonaphthylazide (INA) or AMT, a psoralen compound (4′-aminomethyl-trioxsalen) is highly immunogenic in mice

    Science.gov (United States)

    Raviprakash, Kanakatte; Sun, Peifang; Raviv, Yossef; Luke, Thomas; Martin, Nicholas; Kochel, Tadeusz

    2013-01-01

    Two novel methods of dengue virus inactivation using iodonaphthyl azide (INA) and aminomethyl trioxsalen (AMT) were compared with traditional virus inactivation by formaldehyde. The AMT inactivated dengue-2 virus retained its binding to a panel of 5 monoclonal antibodies specific for dengue-2 envelope protein, whereas inactivation by formaldehyde and INA led to 30–50% decrease in binding. All three inactivated viruses elicited high level virus neutralizing antibodies in vaccinated mice. However, only mice vaccinated with AMT inactivated virus mounted T cell responses similar to live, uninactivated virus. PMID:23835446

  11. Effect of Bi isovalent dopants on the formation of homogeneous coherently strained InAs quantum dots in GaAs matrices

    International Nuclear Information System (INIS)

    Peleshchak, R. M.; Guba, S. K.; Kuzyk, O. V.; Kurilo, I. V.; Dankiv, O. O.

    2013-01-01

    The distribution of hydrostatic strains in Bi 3+ -doped InAs quantum dots embedded in a GaAs matrix are calculated in the context of the deformation-potential model. The dependences of strains in the material of spherical InAs quantum dots with substitutional (Bi → As) and interstitial (Bi) impurities on the quantum-dot size are derived. The qualitative correlation of the model with the experiment is discussed. The data on the effect of doping on the morphology of self-assembled InAs:Bi quantum dots in a GaAs matrix are obtained.

  12. Ligand-guided receptor optimization.

    Science.gov (United States)

    Katritch, Vsevolod; Rueda, Manuel; Abagyan, Ruben

    2012-01-01

    Receptor models generated by homology or even obtained by crystallography often have their binding pockets suboptimal for ligand docking and virtual screening applications due to insufficient accuracy or induced fit bias. Knowledge of previously discovered receptor ligands provides key information that can be used for improving docking and screening performance of the receptor. Here, we present a comprehensive ligand-guided receptor optimization (LiBERO) algorithm that exploits ligand information for selecting the best performing protein models from an ensemble. The energetically feasible protein conformers are generated through normal mode analysis and Monte Carlo conformational sampling. The algorithm allows iteration of the conformer generation and selection steps until convergence of a specially developed fitness function which quantifies the conformer's ability to select known ligands from decoys in a small-scale virtual screening test. Because of the requirement for a large number of computationally intensive docking calculations, the automated algorithm has been implemented to use Linux clusters allowing easy parallel scaling. Here, we will discuss the setup of LiBERO calculations, selection of parameters, and a range of possible uses of the algorithm which has already proven itself in several practical applications to binding pocket optimization and prospective virtual ligand screening.

  13. Designed Quasi-1D Potential Structures Realized in Compositionally Graded InAs1-xPx Nanowires.

    Science.gov (United States)

    Nylund, Gustav; Storm, Kristian; Lehmann, Sebastian; Capasso, Federico; Samuelson, Lars

    2016-02-10

    III-V semiconductor heterostructures are important components of many solid-state optoelectronic devices, but the ability to control and tune the electrical and optical properties of these structures in conventional device geometries is fundamentally limited by the bulk dimensionality and the inability to accommodate lattice-mismatched material combinations. Here we demonstrate how semiconductor nanowires may enable the creation of arbitrarily shaped one-dimensional potential structures for new types of designed device functionality. We describe the controlled growth of stepwise compositionally graded InAs1-xPx heterostructures defined along the axes of InAs nanowires, and we show that nanowires with sawtooth-shaped composition profiles behave as near-ideal unipolar diodes with ratchet-like rectification of the electron transport through the nanowires, in excellent agreement with simulations. This new type of designed quasi-1D potential structure represents a significant advance in band gap engineering and may enable fundamental studies of low-dimensional hot-carrier dynamics, in addition to constituting a platform for implementing novel electronic and optoelectronic device concepts.

  14. Simple synthesis of ultra-high quality In2S3 thin films on InAs substrates

    Science.gov (United States)

    Sim, Yumin; Kim, Jinbae; Seong, Maeng-Je

    We report a simple and reliable technique to synthesize high-quality In2S3 films on device-ready substrate, such as InAs substrates for useful device applications, by using thermal sulfurization in a hot-wall tube furnace. The crystal structure and composition were studied by using X-ray diffraction and energy dispersive X-ray, and the results confirmed that the synthesized In2S3 films were cubic β-In2S or tetragonal β-In2S3, depending on growth conditions. Morphology, vibrational modes, and optical properties were investigated by using field emission scanning electron microscopy, Raman, and photoluminescence spectroscopy, and the results indicated that the In2S3 films are remarkable crystal quality with substantial efficiency in photoluminescence. Especially, by optimizing the growth conditions, we have grown an extremely high-quality tetragonal β-In2S3 thin film firmly remained on the InAs substrate, for the first time. National Research Foundation of Korea.

  15. Optical and structural properties of InAs nanoclusters in crystalline Si obtained through sequential ion implantation and RTA

    Energy Technology Data Exchange (ETDEWEB)

    Sortica, Mauricio A.; Canut, Bruno; Chauvin, Nicolas [Institut des Nanotechnologies de Lyon INL-UMR5270, INSA - Lyon, CNRS, 7 av. Jean Capelle, 69621, Villeurbanne (France); Hatori, Masahiro; Dias, Johnny F. [Instituto de Fisica, Universidade Federal do Rio Grande do Sul IF-UFRGS, av. Bento Goncalves 9500, 91501-970, Porto Alegre - RS (Brazil); Marty, Olivier [Institut des Nanotechnologies de Lyon INL-UMR5270, Universite Claude Bernard Lyon 1, 8 rue Andre-Marie Ampere, 69622, Villeurbanne (France)

    2015-12-15

    Si (100) wafers were implanted at 500 C with 250 keV As ions and 350 keV In ions in this order. The implantations were carried out with three different fluences, namely 1 x 10{sup 16}, 2 x 10{sup 16}, and 5 x 10{sup 16} cm{sup -2}. The samples were annealed with rapid thermal annealing (RTA) for 30 s at temperatures ranging from 800 up to 1000 C. Different techniques like photoluminescence (PL) and Rutherford backscattering spectrometry (RBS) were employed to characterize the samples. Finally, scanning and transmission electron microscopy (SEM and TEM, respectively) provided further structural information of the InAs nanoclusters. The results indicate that InAs nanoprecipitates are formed after RTA treatment. Moreover, a broad photoluminescence peak was observed in all samples submitted to RTA. RBS results reveal that losses of implanted ions due to diffusion processes can be minimized through the use of RTA, depending of the fluence of ion implantation. Finally, the present results suggest that the photoluminescence yield depends on the degree of the radiation damage induced in the Si matrix during the implantation process. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Direct radiocarbon dates for Vindija G1 and Velika Pećina Late Pleistocene hominid remains

    Science.gov (United States)

    Smith, Fred H.; Trinkaus, Erik; Pettitt, Paul B.; Karavanić, Ivor; Paunović, Maja

    1999-01-01

    New accelerator mass spectrometry radiocarbon dates taken directly on human remains from the Late Pleistocene sites of Vindija and Velika Pećina in the Hrvatsko Zagorje of Croatia are presented. Hominid specimens from both sites have played critical roles in the development of current perspectives on modern human evolutionary emergence in Europe. Dates of ≈28 thousand years (ka) before the present (B.P.) and ≈29 ka B.P. for two specimens from Vindija G1 establish them as the most recent dated Neandertals in the Eurasian range of these archaic humans. The human frontal bone from Velika Pećina, generally considered one of the earliest representatives of modern humans in Europe, dated to ≈5 ka B.P., rendering it no longer pertinent to discussions of modern human origins. Apart from invalidating the only radiometrically based example of temporal overlap between late Neandertal and early modern human fossil remains from within any region of Europe, these dates raise the question of when early modern humans first dispersed into Europe and have implications for the nature and geographic patterning of biological and cultural interactions between these populations and the Neandertals. PMID:10535913

  17. The influence of atmosphere on the performance of pure-phase WZ and ZB InAs nanowire transistors

    Science.gov (United States)

    Ullah, A. R.; Joyce, H. J.; Tan, H. H.; Jagadish, C.; Micolich, A. P.

    2017-11-01

    We compare the characteristics of phase-pure MOCVD grown ZB and WZ InAs nanowire transistors in several atmospheres: air, dry pure N2 and O2, and N2 bubbled through liquid H2O and alcohols to identify whether phase-related structural/surface differences affect their response. Both WZ and ZB give poor gate characteristics in dry state. Adsorption of polar species reduces off-current by 2-3 orders of magnitude, increases on-off ratio and significantly reduces sub-threshold slope. The key difference is the greater sensitivity of WZ to low adsorbate level. We attribute this to facet structure and its influence on the separation between conduction electrons and surface adsorption sites. We highlight the important role adsorbed species play in nanowire device characterisation. WZ is commonly thought superior to ZB in InAs nanowire transistors. We show this is an artefact of the moderate humidity found in ambient laboratory conditions: WZ and ZB perform equally poorly in the dry gas limit yet equally well in the wet gas limit. We also highlight the vital role density-lowering disorder has in improving gate characteristics, be it stacking faults in mixed-phase WZ or surface adsorbates in pure-phase nanowires.

  18. MATLAB implementation of a dynamic clamp with bandwidth >125 KHz capable of generating INa at 37°C

    Science.gov (United States)

    Clausen, Chris; Valiunas, Virginijus; Brink, Peter R.; Cohen, Ira S.

    2012-01-01

    We describe the construction of a dynamic clamp with bandwidth >125 KHz that utilizes a high performance, yet low cost, standard home/office PC interfaced with a high-speed (16 bit) data acquisition module. High bandwidth is achieved by exploiting recently available software advances (code-generation technology, optimized real-time kernel). Dynamic-clamp programs are constructed using Simulink, a visual programming language. Blocks for computation of membrane currents are written in the high-level matlab language; no programming in C is required. The instrument can be used in single- or dual-cell configurations, with the capability to modify programs while experiments are in progress. We describe an algorithm for computing the fast transient Na+ current (INa) in real time, and test its accuracy and stability using rate constants appropriate for 37°C. We then construct a program capable of supplying three currents to a cell preparation: INa, the hyperpolarizing-activated inward pacemaker current (If), and an inward-rectifier K+ current (IK1). The program corrects for the IR drop due to electrode current flow, and also records all voltages and currents. We tested this program on dual patch-clamped HEK293 cells where the dynamic clamp controls a current-clamp amplifier and a voltage-clamp amplifier controls membrane potential, and current-clamped HEK293 cells where the dynamic clamp produces spontaneous pacing behavior exhibiting Na+ spikes in otherwise passive cells. PMID:23224681

  19. Comparative study of porosification in InAs, InP, ZnSe and ZnCdS

    International Nuclear Information System (INIS)

    Monaico, Eduard; Tiginyanu, Ion; Nielsch, Kornelius; Ursaki, Veaceslav; Colibaba, Gleb; Nedeoglo, Dmitrii; Cojocaru, Ala; Foell Helmut

    2013-01-01

    We report on a comparative study of the pore growth during anodization of a narrow-bandgap III-V compound (InAs), a medium-bandgap III-V one (InP) and wide-bandgap II-VI semiconductors (ZnSe and Zn 0,4 Cd 0,6 S). According to the obtained results, the morphology of the porous layers can be controlled by the composition of the electrolyte and the applied electrochemical parameters. It was evidenced that in the narrow bandgap semiconductor InAs it is difficult to control the mechanism of pore growth. Both current line oriented pores and crystallographically oriented pores were produced in the medium-bandgap material InP. The electrochemical nanostructuring of wide-bandgap semiconductors realized in single crystalline high conductivity samples evidenced only current-line oriented pores. This behavior is explained in terms of difference in the values of electronegativity of the constituent atoms and the degree of ionicity. (authors)

  20. Self-assembled InAs quantum dots. Properties, modification and emission processes

    International Nuclear Information System (INIS)

    Schramm, A.

    2007-01-01

    In this thesis, structural, optical as well as electronic properties of self-assembled InAs quantum dots (QD) were studied by means of atomic force microscopy (AFM), photoluminescence (PL), capacitance spectroscopy (CV) and capacitance transient spectroscopy (DLTS). The quantum dots were grown with molecular beam epitaxy (MBE) and embedded in Schottky diodes for electrical characterization. In this work growth aspects as well as the electronic structures of QD were discussed. By varying the QD growth parameters it is possible to control the structural, and thus the optical and electronic properties of QD. Two methods are presented. Adjusting the QD growth temperature leads either to small QD with a high areal density or to high QDs with a low density. The structural changes of the QD are reflected in the changes of the optical and electronic properties. The second method is to introduce a growth interruption after capping the QD with thin cap layers. It was shown that capping with AlAs leads to a well-developed alternative to control the QD height and thus the ground-state energies of the QD. A post-growth method modifying the QD properties ist rapid thermal annealing (RTA). Raising the RTA temperature causes a lifting of the QD energy states with respect to the GaAs band edge energy due to In/Ga intermixing processes. A further main part of this work covers the emission processes of charge carriers in QD. Thermal emission, thermally assisted tunneling, and pure tunneling emission are studied by capacitance transient spectroscopy techniques. In DLTS experiments a strong impact of the electric field on the activation energies of electrons was found interfering the correct determination of the QD level energies. This behaviour can be explained by a thermally assisted tunneling model. A modified model taking the Coulomb interaction of occupied QD into account describes the emission rates of the electrons. In order to avoid several emission pathes in the experiments

  1. Novel olfactory ligands via terpene synthases.

    Science.gov (United States)

    Touchet, Sabrina; Chamberlain, Keith; Woodcock, Christine M; Miller, David J; Birkett, Michael A; Pickett, John A; Allemann, Rudolf K

    2015-05-01

    A synthetic biology approach to the rational design of analogues of olfactory ligands by providing unnatural substrates for the enzyme synthesising (S)-germacrene D, an olfactory ligand acting as a plant derived insect repellent, to produce novel ligands is described as a viable alternative to largely unsuccessful ligand docking studies. (S)-14,15-Dimethylgermacrene D shows an unexpected reversal in behavioural activity.

  2. Tuning of Rashba/Dresselhaus Spin Splittings by Inserting Ultra-Thin InAs Layers at Interfaces in Insulating GaAs/AlGaAs Quantum Wells.

    Science.gov (United States)

    Yu, Jinling; Zeng, Xiaolin; Cheng, Shuying; Chen, Yonghai; Liu, Yu; Lai, Yunfeng; Zheng, Qiao; Ren, Jun

    2016-12-01

    The ratio of Rashba and Dresselhaus spin splittings of the (001)-grown GaAs/AlGaAs quantum wells (QWs), investigated by the spin photocurrent spectra induced by circular photogalvanic effect (CPGE) at inter-band excitation, has been effectively tuned by changing the well width of QWs and by inserting a one-monolayer-thick InAs layer at interfaces of GaAs/AlGaAs QWs. Reflectance difference spectroscopy (RDS) is also employed to study the interface asymmetry of the QWs, whose results are in good agreement with that obtained by CPGE measurements. It is demonstrated that the inserted ultra-thin InAs layers will not only introduce structure inversion asymmetry (SIA), but also result in additional interface inversion asymmetry (IIA), whose effect is much stronger in QWs with smaller well width. It is also found that the inserted InAs layer brings in larger SIA than IIA. The origins of the additional SIA and IIA introduced by the inserted ultra-thin InAs layer have been discussed.

  3. Stress evolution during growth of InAs on GaAs measured by an in-situ cantilever beam setup

    Energy Technology Data Exchange (ETDEWEB)

    Hu Dongzhi

    2007-02-13

    The influence of stress on the growth of InAs on GaAs(001) by molecular beam epitaxy (MBE) is investigated in this thesis. Film force curves were measured for InAs deposition under As-rich as well as In-rich growth conditions. The growth under As-rich conditions proceeds in the Stranski- Krastanov growth mode, meaning that quantum dots are formed after the initial growth of a wetting layer. During subsequent growth interruptions or intentional annealing at the growth temperature, the quantum dots undergo ripening. This growth mode of InAs films and the subsequent annealing behavior were studied in detail in this thesis. To understand the influence of strain on the growth mechanisms, the film force curves were analyzed and correlated to the morphological evolution of the InAs films during deposition and especially during annealing. Models were developed to fit and explain the relaxation of the film force measured during the annealing of InAs quantum dots. At temperatures lower than 470 C, quantum dots undergo standard Ostwald ripening. Different mechanisms, such as kinetic and diffusion limited, determine the ripening process. Fits of models based on these mechanisms to the film force relaxation curves, show, that although the relaxation curve for annealing at 440 C can be fitted reasonably well with all the models, the model describing ripening limited by the diffusion along dot boundaries yields a slightly better fit. The relaxation curves obtained at 455 C and 470 C can be fitted very well only with the model in which the ripening is controlled by the attachment/detachment of atoms on the dot surface. Annealing of quantum dots at temperatures higher than 500 C shows a very different behavior. Atomic force microscopy images reveal that the quantum dots ripen first and then dissolve after 450 s-600 s annealing. (orig.)

  4. Selective area growth of InAs nanowires from SiO2/Si(1 1 1) templates direct-written by focused helium ion beam technology

    Science.gov (United States)

    Yang, Che-Wei; Chen, Wei-Chieh; Chou, Chieh; Lin, Hao-Hsiung

    2018-02-01

    We report on the selective area growth of InAs nanowires on patterned SiO2/Si (1 1 1) nano-holes, prepared by focused helium ion beam technology. We used a single spot mode, in which the focused helium ion beam was fixed on a single point with a He+-ion dosage, ranging from 1.5 pC to 8 pC, to drill the nano-holes. The smallest hole diameter achieved is ∼8 nm. We found that low He+-ion dosage is able to facilitate the nucleation of (1 1 1)B InAs on the highly mismatched Si, leading to the vertical growth of InAs nanowires (NWs). High He-ion dosage, on the contrary, severely damaged Si surface, resulting in tilted and stripe-like NWs. In addition to titled NW grown from (1 1 1)A InAs domain, a new titled growth direction due to defect induced twinning was observed. Cross-sectional TEM images of vertical NWs show mixed wurtizite (WZ) and zincblende (ZB) phases, while WZ phase dominants. The stacking faults resulting from the phase change is proportional to NW diameter, suggesting that the critical diameter of phase turning is larger than 110 nm, the maximum diameter of our NWs. Period of misfit dislocation at the InAs/Si interface of vertical NW is also found larger than the theoretical value when the diameter of heterointerface is smaller than 50 nm, indicating that the small contact area is able to accommodate the large lattice and thermal mismatch between InAs and Si.

  5. Stress evolution during growth of InAs on GaAs measured by an in-situ cantilever beam setup

    International Nuclear Information System (INIS)

    Hu Dongzhi

    2007-01-01

    The influence of stress on the growth of InAs on GaAs(001) by molecular beam epitaxy (MBE) is investigated in this thesis. Film force curves were measured for InAs deposition under As-rich as well as In-rich growth conditions. The growth under As-rich conditions proceeds in the Stranski- Krastanov growth mode, meaning that quantum dots are formed after the initial growth of a wetting layer. During subsequent growth interruptions or intentional annealing at the growth temperature, the quantum dots undergo ripening. This growth mode of InAs films and the subsequent annealing behavior were studied in detail in this thesis. To understand the influence of strain on the growth mechanisms, the film force curves were analyzed and correlated to the morphological evolution of the InAs films during deposition and especially during annealing. Models were developed to fit and explain the relaxation of the film force measured during the annealing of InAs quantum dots. At temperatures lower than 470 C, quantum dots undergo standard Ostwald ripening. Different mechanisms, such as kinetic and diffusion limited, determine the ripening process. Fits of models based on these mechanisms to the film force relaxation curves, show, that although the relaxation curve for annealing at 440 C can be fitted reasonably well with all the models, the model describing ripening limited by the diffusion along dot boundaries yields a slightly better fit. The relaxation curves obtained at 455 C and 470 C can be fitted very well only with the model in which the ripening is controlled by the attachment/detachment of atoms on the dot surface. Annealing of quantum dots at temperatures higher than 500 C shows a very different behavior. Atomic force microscopy images reveal that the quantum dots ripen first and then dissolve after 450 s-600 s annealing. (orig.)

  6. BIAYA KLAIM INA CBGS DAN BIAYA RIIL PENYAKIT KATASTROPIK RAWAT INAP PESERTA JAMKESMAS DI RUMAH SAKIT STUDI DI 10 RUMAH SAKIT MILIK KEMENTERIAN KESEHATAN JANUARI–MARET 2012

    Directory of Open Access Journals (Sweden)

    Wasis Budiarto

    2013-08-01

    Full Text Available Latar belakang: Implementasi sistem INA-CBGs bagi pasien penyakit katastropik (jantung, kanker, stroke peserta Jamkesmas di rumah sakit, memberikan konsekuensi di satu pihak bahwa penyakit katastropik merupakan ancaman terhadap membengkaknya pembiayaan Jamkesmas di masa datang, sedangkan di pihak lain, rumah sakit merasakan bahwa biaya penggantian klaim INA CBGs lebih rendah dari tarif yang berlaku dirumah sakit. Tujuan: Tujuan penelitian ini untuk memperoleh gambaran biaya pengobatan penyakit katastropik dan perbandingan pembiayaan klaim berdasarkan INA-DRGs dengan biaya pengobatan riil penyakit katastropik dirumah sakit. Jenis penelitian adalah deskriptif menurut perspektif rumah sakit. Metode: Metode pengambilan data dilakukan secara retrospektif yang diambil dari penelusuran dokumen catatan medik pasien penyakit katastropik di 10 rumah sakit selama 3 bulan (Januari–Maret 2012. Analisis data dilakukan secara deskriptif. Hasil: Hasil penelitian menunjukkan bahwa pasien Jamkesmas yang dirawat dengan kasus katastropik terdiri dari penyakit jantung sebesar37,11%, penyakit kanker 23,54% dan sisanya sebesar 39,35% pasien penyakit stroke. Kesimpulan: Biaya pengobatan rawat inap berdasarkan tarif rumah sakit kelas A jauh lebih besar dibandingkan kelas B dan RS Khusus, biaya klaim berdasarkan INA-CBGs jauh lebih besar di rumah sakit kelas A dibanding kelas B dan RS Khusus. Komponen biaya yang banyak peruntukannya adalah biaya akomodasi, tindakan ruangan, pemeriksaan laboratorium, tindakan intervensi nonbedah untuk jantung, tindakan operasi untuk kanker serta biaya obat-obatan. Biaya penggantian klaim penyakit katastropik berdasarkan INA CBGs lebih besar dibandingkan dengan biaya riil berdasarkan tarif rumah sakit, sehingga untuk penyakit katastropik rumah sakit tidak merugi. Untuk itu pelaksanaan kebijakan rujukan berjenjang bagi peserta Jamkesmas harus diawasi secara ketat sehingga pelayanan kesehatan bagi penduduk miskin menjadi lebih terjamin

  7. International Active Surveillance Study of Women Taking Oral Contraceptives (INAS-OC Study

    Directory of Open Access Journals (Sweden)

    Assmann Anita

    2009-11-01

    Full Text Available Abstract Background A 24-day regimen of contraceptive doses of drospirenone and ethinylestradiol (DRSP/EE 24d was recently launched. This regimen has properties which may be beneficial for certain user populations (e.g., women suffering from premenstrual dysphoric disorder or acne. However, it is unknown whether this extended regimen has an impact on the cardiovascular risk associated with the use of oral contraceptives (OCs. The INternational Active Surveillance study of women taking Oral Contraceptives (INAS-OC is designed to investigate the short- and long-term safety of the new regimen in a population which is representative for the typical user of oral contraceptives. Methods/Design A large, prospective, controlled, non-interventional, long-term cohort study with active surveillance of the study participants has been chosen to ensure reliable and valid results. More than 2,000 gynecologists in the US and 5 European countries (Austria, Germany, Italy, Poland, and Sweden will recruit more than 80,000 OC users. The two to five year follow-up of these women will result in at least 220,000 documented women-years. The main clinical outcomes of interest for the follow-up are deep venous thrombosis, pulmonary embolism, acute myocardial infarction and cerebrovascular accidents. Secondary objectives are general safety, effectiveness and drug utilization pattern of DRSP/EE 24d, return to fertility after stop of OC use, as well as the baseline risk for users of individual OC formulations. Because of the non-interference character of this study, potential participants (first-time users or switchers are informed about the study only after the decision regarding prescription of a new OC. There are no specific medical inclusion or exclusion criteria. Study participation is voluntary and a written informed consent is required. After the baseline questionnaire, follow-up questionnaires will be mailed to the participants every 6 months for up to 5 years after

  8. Rosetta Ligand docking with flexible XML protocols.

    Science.gov (United States)

    Lemmon, Gordon; Meiler, Jens

    2012-01-01

    RosettaLigand is premiere software for predicting how a protein and a small molecule interact. Benchmark studies demonstrate that 70% of the top scoring RosettaLigand predicted interfaces are within 2Å RMSD from the crystal structure [1]. The latest release of Rosetta ligand software includes many new features, such as (1) docking of multiple ligands simultaneously, (2) representing ligands as fragments for greater flexibility, (3) redesign of the interface during docking, and (4) an XML script based interface that gives the user full control of the ligand docking protocol.

  9. Radar Satellite Imagery and Automatic Detection of Water Bodies : Radarski satelitski snimci i automatsko otkrivanje vodenih površina

    Directory of Open Access Journals (Sweden)

    Klemen Čotar

    2016-12-01

    Full Text Available System for mapping of water bodies in Slovenia and its immediate neighbourhood with Sentinel-1 radar satellites have implemented. Algorithms automatically detect presence of new data in the archive, download the data, analyse it, write the results, and upload them to a web portal. New acquisitions are currently available every six days, but this time will be halved when the second Sentinel-1 starts delivering the data. : Implementiran je sistem za kartiranje vodenih površina u Sloveniji i u neposrednoj blizini sa Sentinel-1 radarskim satelitima. Algoritmi automatski otkrivaju prisutnost novih podataka u arhivu, preuzimaju podatake, analiziraju, objavljuju rezultate, te ih prenose na web-portal. Nove akvizicije su trenutno dostupne svakih šest dana, ali ovaj puta će vrijeme biti prepolovljeno, kada drugi Sentinel-1 počne sa isporukom podataka.

  10. Influence of GaAs Substrate Orientation on InAs Quantum Dots: Surface Morphology, Critical Thickness, and Optical Properties

    Directory of Open Access Journals (Sweden)

    Liang BL

    2007-01-01

    Full Text Available AbstractInAs/GaAs heterostructures have been simultaneously grown by molecular beam epitaxy on GaAs (100, GaAs (100 with a 2° misorientation angle towards [01−1], and GaAs (n11B (n = 9, 7, 5 substrates. While the substrate misorientation angle increased from 0° to 15.8°, a clear evolution from quantum dots to quantum well was evident by the surface morphology, the photoluminescence, and the time-resolved photoluminescence, respectively. This evolution revealed an increased critical thickness and a delayed formation of InAs quantum dots as the surface orientation departed from GaAs (100, which was explained by the thermal-equilibrium model due to the less efficient of strain relaxation on misoriented substrate surfaces.

  11. Atomic scale characterization of ion-induced amorphization of GaAs and InAs using PAC spectroscopy

    International Nuclear Information System (INIS)

    Dogra, R.; Byrne, A.P.; Ridgway, M.C.

    2005-01-01

    Single crystals of GaAs (100) and InAs (100) were implanted with 1-7 MeV 74 Ge ions over a wide dose range at liquid nitrogen temperature. The implanted substrates were investigated with respect to the damage production by means of perturbed angular correlation spectroscopy based upon hyperfine interactions of nuclear electromagnetic moments of probe nuclei with extra-nuclear fields. The perturbed angular correlation measurements were performed at room temperature utilizing the 111 In/Cd radioisotope probe nuclei. The crystalline, disordered and amorphous probe environments were identified from the measurements. The defect production is described within the framework of different amorphization models. (author). 6 refs., 2 figs

  12. Narrow emission linewidths of positioned InAs quantum dots grown on pre-patterned GaAs(100) substrates

    International Nuclear Information System (INIS)

    Skiba-Szymanska, Joanna; Ward, Martin B; Ellis, David J P; Shields, Andrew J; Jamil, Ayesha; Farrer, Ian; Nicoll, Christine A; Griffiths, Jonathan P; Anderson, David; Jones, Geb A C; Ritchie, David A

    2011-01-01

    We report photoluminescence measurements on a single layer of site-controlled InAs quantum dots (QDs) grown by molecular beam epitaxy (MBE) on pre-patterned GaAs(100) substrates with a 15 nm re-growth buffer separating the dots from the re-growth interface. A process for cleaning the re-growth interface allows us to measure single dot emission linewidths of 80 μeV under non-resonant optical excitation, similar to that observed for self-assembled QDs. The dots reveal excitonic transitions confirmed by power dependence and fine structure splitting measurements. The emission wavelengths are stable, which indicates the absence of a fluctuating charge background in the sample and confirms the cleanliness of the re-growth interface.

  13. Depth dependent lattice disorder and strain in Mn-implanted and post-annealed InAs thin films

    Energy Technology Data Exchange (ETDEWEB)

    Gonzalez-Arrabal, R., E-mail: raquel.gonzalez.arrabal@upm.e [Instituto de Fusion Nuclear, ETSII, Universidad Politecnica de Madrid (UPM) C/ Jose Gutierrez Abascal, 2, E-28006 Madrid (Spain); Redondo-Cubero, A. [Centro de Microanalisis de Materiales, Universidad Autonoma de Madrid, E-28049 Madrid (Spain); ISOM and Departamento de Ingenieria Electronica, ETSI Telecomunicacion, Universidad Politecnica de Madrid, E-28040 Madrid (Spain); Gonzalez, Y.; Gonzalez, L.; Martin-Gonzalez, M.S. [Instituto de Microelectronica de Madrid CSIC C/ Isaac Newton, 8. Tres Cantos, E-28760 Madrid (Spain)

    2011-04-15

    The lattice order degree and the strain in as-grown, Mn-implanted and post-implanted annealed InAs thin films were investigated with depth resolution by means of Rutherford backscattering spectrometry in channeling conditions (RBS/C). Three main crystallographic axes were analyzed for both In and As sublattices. The behaviour of the induced defects was evaluated in two regions with different native defects: the interface and the surface. The results show that Mn implantation and post-implantation annealing are anisotropic processes, affecting in a different way the In and As sublattices. The mechanisms influencing the enhancement and deterioration of the crystal quality during the implantation are discussed in relation to the as-grown defects and the segregation of the elements.

  14. Capacitance estimation for InAs Tunnel FETs by means of full-quantum k · p simulation

    Science.gov (United States)

    Gnani, E.; Baravelli, E.; Gnudi, A.; Reggiani, S.; Baccarani, G.

    2015-06-01

    We report for the first time a quantum mechanical simulation study of gate capacitance components in aggressively scaled InAs Nanowire Tunnel Field-Effect Transistors. It will be shown that the gate-drain capacitance exhibits the same functional dependence over the whole Vgs range as the total gate capacitance, albeit with smaller values. However, as opposed to the previous capacitance estimations provided by semiclassical TCAD tools, we find that the gate capacitance exhibits a non-monotonic behavior vs. gate voltage, with plateaus and bumps related with energy quantization and subband formation determined by the device cross-sectional size, as well as with the position of channel-conduction subbands relative to the Fermi level in the drain contact. From this point of view, semiclassical TCAD tools seem to be inaccurate for capacitance estimation in aggressively-scaled TFET devices.

  15. THERMODYNAMIC ASSESSMENT OF ANIONIC LIGANDS ...

    African Journals Online (AJOL)

    DJFLEX

    2010-06-30

    Jun 30, 2010 ... The presence of the ligands (ethylenediaminettraacetic acid, EDTA, enthylenediamine, en,and chloride ion, Cl-) generally improved the sorption capacity for the adsorbent, the best being. Cl- at optimum pH of 2.0 (for Co2+) and 5.0 (for Ni2+ and Cd2+). The thermodynamic studies reveal that the adsorption.

  16. Crystallization of protein–ligand complexes

    International Nuclear Information System (INIS)

    Hassell, Anne M.; An, Gang; Bledsoe, Randy K.; Bynum, Jane M.; Carter, H. Luke III; Deng, Su-Jun J.; Gampe, Robert T.; Grisard, Tamara E.; Madauss, Kevin P.; Nolte, Robert T.; Rocque, Warren J.; Wang, Liping; Weaver, Kurt L.; Williams, Shawn P.; Wisely, G. Bruce; Xu, Robert; Shewchuk, Lisa M.

    2007-01-01

    Methods presented for growing protein–ligand complexes fall into the categories of co-expression of the protein with the ligands of interest, use of the ligands during protein purification, cocrystallization and soaking the ligands into existing crystals. Obtaining diffraction-quality crystals has long been a bottleneck in solving the three-dimensional structures of proteins. Often proteins may be stabilized when they are complexed with a substrate, nucleic acid, cofactor or small molecule. These ligands, on the other hand, have the potential to induce significant conformational changes to the protein and ab initio screening may be required to find a new crystal form. This paper presents an overview of strategies in the following areas for obtaining crystals of protein–ligand complexes: (i) co-expression of the protein with the ligands of interest, (ii) use of the ligands during protein purification, (iii) cocrystallization and (iv) soaks

  17. -Pincer Ligand Family through Ligand Post-Modification

    KAUST Repository

    Huang, Mei-Hui

    2017-10-02

    A series of air-stable nickel complexes containing triazine-based PN3P-pincer ligands were synthesized and fully characterized. Complex 3 contains a de-aromatized central triazine ring from the deprotonation of one of the N–H arms. With a post-modification strategy, the Me-PN3P*NiCl complex (3) could be converted into a new class of diimine–traizine PN3P-pincer nickel complexes.

  18. Chelating ligands for nanocrystals' surface functionalization

    NARCIS (Netherlands)

    Querner, Claudia; Reiss, Peter; Bleuse, Joël; Pron, Adam

    2004-01-01

    A new family of ligands for the surface functionalization of CdSe nanocrystals is proposed, namely alkyl or aryl derivatives of carbodithioic acids (R-C(S)SH). The main advantages of these new ligands are as follows: they nearly quantitatively exchange the initial surface ligands (TOPO) in very mild

  19. Alternative Affinity Ligands for Immunoglobulins.

    Science.gov (United States)

    Kruljec, Nika; Bratkovič, Tomaž

    2017-08-16

    The demand for recombinant therapeutic antibodies and Fc-fusion proteins is expected to increase in the years to come. Hence, extensive efforts are concentrated on improving the downstream processing. In particular, the development of better-affinity chromatography matrices, supporting robust time- and cost-effective antibody purification, is warranted. With the advances in molecular design and high-throughput screening approaches from chemical and biological combinatorial libraries, novel affinity ligands representing alternatives to bacterial immunoglobulin (Ig)-binding proteins have entered the scene. Here, we review the design, development, and properties of diverse classes of alternative antibody-binding ligands, ranging from engineered versions of Ig-binding proteins, to artificial binding proteins, peptides, aptamers, and synthetic small-molecular-weight compounds. We also provide examples of applications for the novel affinity matrices in chromatography and beyond.

  20. Ligand binding by PDZ domains

    DEFF Research Database (Denmark)

    Chi, Celestine N.; Bach, Anders; Strømgaard, Kristian

    2012-01-01

    The postsynaptic density protein-95/disks large/zonula occludens-1 (PDZ) protein domain family is one of the most common protein-protein interaction modules in mammalian cells, with paralogs present in several hundred human proteins. PDZ domains are found in most cell types, but neuronal proteins...... as pathological conditions have been reviewed recently. In this review, we focus on the molecular details of how PDZ domains bind their protein ligands and their potential as drug targets in this context....

  1. Bitopic Ligands and Metastable Binding Sites

    DEFF Research Database (Denmark)

    Fronik, Philipp; Gaiser, Birgit I; Sejer Pedersen, Daniel

    2017-01-01

    of orthosteric binding sites. Bitopic ligands have been employed to address the selectivity problem by combining (linking) an orthosteric ligand with an allosteric modulator, theoretically leading to high-affinity subtype selective ligands. However, it remains a challenge to identify suitable allosteric binding...... that have been reported to date, this type of bitopic ligands would be composed of two identical pharmacophores. Herein, we outline the concept of bitopic ligands, review metastable binding sites, and discuss their potential as a new source of allosteric binding sites....

  2. Radioiodinated ligands for dopamine receptors

    International Nuclear Information System (INIS)

    Kung, H.F.

    1994-01-01

    The dopamine receptor system is important for normal brain function; it is also the apparent action site for various neuroleptic drugs for the treatment of schizophrenia and other metal disorders. In the past few years radioiodinated ligands for single photon emission tomography (SPECT) have been successfully developed and tested in humans: [ 123 I]TISCH for D1 dopamine receptors; [ 123 I]IBZM, epidepride, IBF and FIDA2, four iodobenzamide derivatives, for D2/D3 dopamine receptors. In addition, [ 123 I]β-CIT (RTI-55) and IPT, cocaine derivatives, for the dopamine reuptake site are potentially useful for diagnosis of loss of dopamine neurons. The first iodinated ligand, (R)trans-7-OH-PIPAT, for D3 dopamine receptors, was synthesized and characterized with cloned cell lines (Spodoptera frugiperda, Sf9) expressing the D2 and D3 dopamine receptors and with rat basal forebrain membrane preparations. Most of the known iodobenzamides displayed similar potency in binding to both D2 and D3 dopamine receptors expressed in the cell lines. Initial studies appear to suggest that by fine tuning the structures it may be possible to develop agents specific for D2 and D3 dopamine receptors. It is important to investigate D2/D3 selectivity for this series of potent ligands

  3. Tumor targeting via integrin ligands

    Directory of Open Access Journals (Sweden)

    Udaya Kiran eMarelli

    2013-08-01

    Full Text Available Selective and targeted delivery of drugs to tumors is a major challenge for an effective cancer therapy and also to overcome the side effects associated with current treatments. Overexpression of various receptors on tumor cells is a characteristic structural and biochemical aspect of tumors and distinguishes them from physiologically normal cells. This abnormal feature is therefore suitable for selectively directing anticancer molecules to tumors by using ligands that can preferentially recognize such receptors. Several subtypes of integrin receptors that are crucial for cell adhesion, cell signaling, cell viability and motility have been shown to have an upregulated expression on cancer cells. Thus, ligands that recognize specific integrin subtypes represent excellent candidates to be conjugated to drugs or drug carrier systems and be targeted to tumors. In this regard, integrins recognizing the RGD cell adhesive sequence have been extensively targeted for tumor specific drug delivery. Here we review key recent examples on the presentation of RGD-based integrin ligands by means of distinct drug delivery systems, and discuss the prospects of such therapies to specifically target tumor cells.

  4. Solução concentrada de albumina eqüina na fluidoterapia em eqüinos com desidratação leve a moderada

    OpenAIRE

    Belli,C.B.; Michima,L.E.S.; Latorre,S.M.; Fernandes,W.R.

    2008-01-01

    Avaliou-se o efeito da solução concentrada de albumina eqüina diluída a 5% em solução fisiológica (SF) durante fluidoterapia em eqüinos, após indução de desidratação leve a moderada, utilizando-se cinco eqüinos adultos, sem alterações clínicas. Cada animal passou por dois protocolos de fluidoterapia: apenas com SF (metade sob pressão e metade em fluxo contínuo - grupo-controle); com solução de albumina eqüina e SF (apenas em fluxo contínuo - grupo experimental). Avaliaram-se peso, exame físic...

  5. Absorption coefficients for interband optical transitions in a strained InAs1−xPx/InP quantum wire

    International Nuclear Information System (INIS)

    Saravanan, S.; John Peter, A.; Lee, Chang Woo

    2014-01-01

    Excitons confined in an InAs 1−x P x /InP (x=0.2) quantum well wire are studied in the presence of magnetic field strength. Numerical calculations are carried out using variational approach within the single band effective mass approximation. The compressive strain contribution to the confinement potential is included throughout the calculations. The energy difference of the ground and the first excited state is investigated in the influence of magnetic field strength taking into account the geometrical confinement effect. The magnetic field induced optical band as a function of wire radius is investigated in the InAs 0.8 P 0.2 /InP quantum well wire. The valence-band anisotropy is included in our theoretical model by employing different hole masses in different spatial directions. The optical gain as a function of incident photon energy is computed in the presence of magnetic field strength. The corresponding 1.55 μm wavelength is achieved for 40 Å InAs 0.8 P 0.2 /InP quantum well wire. We hope that the results could be used for the potential applications in fiber optic communications. -- Highlights: • Magnetic field induced excitons confined in a InAs 1−x P x /InP (x=0.2) quantum well wire are studied. • The compressive strain is included throughout the calculations. • The energy difference of the ground and the first excited state is investigated in the presence of magnetic field strength. • The magnetic field induced optical band with the geometrical confinement is studied. • The optical gain with the photon energy is computed in the presence of magnetic field strength

  6. Combined vertically correlated InAs and GaAsSb quantum dots separated by triangular GaAsSb barrier

    Czech Academy of Sciences Publication Activity Database

    Hospodková, Alice; Oswald, Jiří; Pangrác, Jiří; Zíková, Markéta; Kubištová, Jana; Komninou, Ph.; Kioseoglou, J.; Kuldová, Karla; Hulicius, Eduard

    2013-01-01

    Roč. 114, č. 17 (2013), "174305-1"-"174305-5" ISSN 0021-8979 R&D Projects: GA ČR GA13-15286S; GA MŠk 7AMB12GR034; GA MŠk(CZ) LM2011026 Institutional support: RVO:68378271 Keywords : quantum dots * metal-organic vapor phase epitaxy * InAs * GaAs * GaAsSb Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.185, year: 2013

  7. Mode-locking of an InAs Quantum Dot Based Vertical External Cavity Surface Emitting Laser Using Atomic Layer Graphene

    Science.gov (United States)

    2015-07-16

    Vertical External Cavity Surface Emitting Lasers). 2)! Installation of a FTIR based temperature dependent reflectivity setup for characterizing VECSELs...and SESAMs (Semiconductor Saturable Absorber Mirrors). 3)! Demonstration of up to 6 Watts CW with InAs QD (Quantum Dot) VECSELs (1250 nm) and 15...AFRL and at other university collaborators such as the University of Arizona. 2.#Installation#of#a# FTIR #based#temperature#dependent#reflectivity

  8. Effects of growth temperature and arsenic pressure on size distribution and density of InAs quantum dots on Si (001)

    International Nuclear Information System (INIS)

    Zhao, Z.M.; Hul'ko, O.; Kim, H.J.; Liu, J.; Shi, B.; Xie, Y.H.

    2005-01-01

    InAs self-assembled quantum dots (QDs) were grown on Si (001) substrates via molecular beam epitaxy. The size distribution and density of InAs QDs grown under different conditions were studied using plan-view transmission electron microscopy. Dot density was shown to strongly depend on arsenic beam equivalent pressure (BEP) ranging from 2.8x10 -5 to 1.2x10 -3 Pa. In contrast, dot density was nearly independent of substrate temperature from 295 to 410 deg. C under constant arsenic BEP, while broadening of size distribution was observed with increasing temperature. The mechanism accounting for some of the main features of the experimental observations is discussed. Finally, InAs quantum dots with optimized narrow size distribution and high density were grown at low arsenic BEP of 7.2 x10 -5 Pa and low temperature of 250 deg. C followed by annealing at arsenic BEP of 1.9 x10 -4 Pa and temperature of 410 deg. C

  9. Effect of thin intermediate-layer of InAs quantum dots on the physical properties of InSb films grown on (001) GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Lim, Ju Young [Nano Photonics Research Center, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Department of Physics, Chung-Ang University, Seoul 156-756 (Korea, Republic of); Laser-IT Research Center, Korea Photonics Technology Institute, GwangJu 500-779 (Korea, Republic of); Song, Jin Dong, E-mail: jdsong@kist.re.kr [Nano Photonics Research Center, Korea Institute of Science and Technology, Seoul 136-791 (Korea, Republic of); Yang, Hae Suk, E-mail: hsyang@cau.ac.kr [Department of Physics, Chung-Ang University, Seoul 156-756 (Korea, Republic of)

    2012-08-31

    In this study the formation of a semiconducting InSb layer, preceded by the growth of an intermediate layer of InAs quantum dots, is attempted on (001) GaAs substrate. From the analysis of atomic-force-microscopy and transmission-electron-microscopy images together with Raman spectra of the InSb films, it is found that there exists a particular layer-thickness of {approx} 0.5 {mu}m above which the structural and transport qualities of the film are considerably enhanced. The resultant 2.60-{mu}m-thick InSb layer, grown at the substrate temperature of 400 Degree-Sign C and under the Sb flux of 1.5 Multiplication-Sign 10{sup -6} Torr, shows the electron mobility as high as 67,890 cm{sup 2}/Vs. - Highlights: Black-Right-Pointing-Pointer InSb films are grown on GaAs substrate by molecular beam epitaxy. Black-Right-Pointing-Pointer Intermediate layer of InAs quantum dots is inserted at GaAs/InSb interface. Black-Right-Pointing-Pointer Structural and transport properties of InSb are enhanced with InAs quantum dots. Black-Right-Pointing-Pointer Electron mobility over 50,000 cm{sup 2}/Vs is achieved within 1-{mu}m thickness of InSb.

  10. A modified gradient approach for the growth of low-density InAs quantum dot molecules by molecular beam epitaxy

    Science.gov (United States)

    Sharma, Nandlal; Reuter, Dirk

    2017-11-01

    Two vertically stacked quantum dots that are electronically coupled, so called quantum dot molecules, are of great interest for the realization of solid state building blocks for quantum communication networks. We present a modified gradient approach to realize InAs quantum dot molecules with a low areal density so that single quantum dot molecules can be optically addressed. The individual quantum dot layers were prepared by solid source molecular beam epitaxy depositing InAs on GaAs(100). The bottom quantum dot layer has been grown without substrate rotation resulting in an In-gradient across the surface, which translated into a density gradient with low quantum dot density in a certain region of the wafer. For the top quantum dot layer, separated from the bottom quantum dot layer by a 6 nm thick GaAs barrier, various InAs amounts were deposited without an In-gradient. In spite of the absence of an In-gradient, a pronounced density gradient is observed for the top quantum dots. Even for an In-amount slightly below the critical thickness for a single dot layer, a density gradient in the top quantum dot layer, which seems to reproduce the density gradient in the bottom layer, is observed. For more or less In, respectively, deviations from this behavior occur. We suggest that the obvious influence of the bottom quantum dot layer on the growth of the top quantum dots is due to the strain field induced by the buried dots.

  11. Electronic structure of organic titanium bis-phthalocyanine on InAs(001)4 × 2-c(8 × 2)

    Science.gov (United States)

    de Padova, P.; Quaresima, C.; Perfetti, P.; Olivieri, B.; Richter, M. C.; Heckmann, O.; Zerrouki, M.; Pennesi, G.; Paoletti, A. M.; Rossi, G.; Hricovini, K.

    2006-03-01

    We investigated the electronic structure of ultra thin interface of organic titanium bis-phthalocyanine TiPc{2} deposited on InAs(001)(4× 2)c-(8× 2) clean surface, by means of high-resolution core-levels and valence band (VB) photoelectron spectroscopies. In4d, As3d, and C1s core levels were measured for different TiPc{2} thicknesses up to 1 monolayer. Surface core level shifts were found on both In4d and As3d core levels. These shifts originate from the interaction between 4× 2-c(8× 2) InAs reconstruction and organic molecules suggesting the presence of strong bounds. C1s core level exhibits a line shape attributed to the C-C and C-N bonds. The VB spectroscopy shows dramatic changes related to the interaction of the TiPc{2} molecule with the InAs related surface states.

  12. Comparison of the reactivity of alkyl and alkyl amine precursors with native oxide GaAs(100) and InAs(100) surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Henegar, A.J., E-mail: henegar1@umbc.edu; Gougousi, T., E-mail: gougousi@umbc.edu

    2016-12-30

    Graphical abstract: The interaction of the native oxides of GaAs(100) and InAs(100) with alkyl (trimethyl aluminum) and alkyl amine (tetrakis dimethylamino titanium) precursors during thermal atomic layer deposition (ALD) of Al{sub 2}O{sub 3} and TiO{sub 2} is compared. Al{sub 2}O{sub 3} if found to be a significantly better barrier against the transport of the surface native oxide during the film deposition as well as after post-deposition heat treatment. This superior blocking ability also limits the removal of the native oxides during the Al{sub 2}O{sub 3} ALD process. - Highlights: • Native oxide diffusion is required for continuous native oxide removal. • The diffusion barrier capabilities of Al{sub 2}O{sub 3} limits native oxide removal during ALD. • Arsenic oxide exhibits higher mobility from InAs compared to GaAs substrates. • Oxygen scavenging from the surface by trimethyl aluminum is confirmed. - Abstract: In this manuscript we compare the interaction of alkyl (trimethyl aluminum) and alkyl amine (tetrakis dimethylamino titanium) precursors during thermal atomic layer deposition with III-V native oxides. For that purpose we deposit Al{sub 2}O{sub 3} and TiO{sub 2}, using H{sub 2}O as the oxidizer, on GaAs(100) and InAs(100) native oxide surfaces. We find that there are distinct differences in the behavior of the two films. For the Al{sub 2}O{sub 3} ALD very little native oxide removal happens after the first few ALD cycles while the interaction of the alkyl amine precursor for TiO{sub 2} and the native oxides continues well after the surface has been covered with 2 nm of TiO{sub 2}. This difference is traced to the superior properties of Al{sub 2}O{sub 3} as a diffusion barrier. Differences are also found in the behavior of the arsenic oxides of the InAs and GaAs substrates. The arsenic oxides from the InAs surface are found to mix more efficiently in the growing dielectric film than those from the GaAs surface. This difference is attributed to

  13. GaAs/AlAs triple-coupled cavity with InAs quantum dots for ultrafast wavelength conversion devices

    Science.gov (United States)

    Lu, Xiangmeng; Ota, Hiroto; Kumagai, Naoto; Kitada, Takahiro; Isu, Toshiro

    2017-04-01

    We have investigated a GaAs/AlAs triple-coupled multilayer cavity structure with InAs quantum dots for an ultrafast wavelength conversion device. Three cavity modes with the resonance frequencies ω1, ω2, and ω3 were used for efficient wavelength conversion via a four-wave mixing (FWM) process. Identical frequency separation between two adjacent modes (ω1 - ω2 = ω2 - ω3) was successfully realized using a controlled lateral thickness variation across the wafer. Time-resolved FWM signals from the triple-coupled multilayer cavity were measured using 100 fs laser pulses. The incident laser pulses were divided into two pulses and each of them was spectrally shaped individually so that the input and control pulses only covered the ω1 and ω2 modes, respectively. The wavelength-converted FWM signal with a frequency of ω3 (= 2ω2 - ω1) was clearly observed when the sample was simultaneously irradiated with the input and control laser pulses.

  14. Coherent Transport in a Linear Triple Quantum Dot Made from a Pure-Phase InAs Nanowire.

    Science.gov (United States)

    Wang, Ji-Yin; Huang, Shaoyun; Huang, Guang-Yao; Pan, Dong; Zhao, Jianhua; Xu, H Q

    2017-07-12

    A highly tunable linear triple quantum dot (TQD) device is realized in a single-crystalline pure-phase InAs nanowire using a local finger gate technique. The electrical measurements show that the charge stability diagram of the TQD can be represented by three kinds of current lines of different slopes and a simulation performed based on a capacitance matrix model confirms the experiment. We show that each current line observable in the charge stability diagram is associated with a case where a QD is on resonance with the Fermi level of the source and drain reservoirs. At a triple point where two current lines of different slopes move together but show anticrossing, two QDs are on resonance with the Fermi level of the reservoirs. We demonstrate that an energetically degenerated quadruple point at which all three QDs are on resonance with the Fermi level of the reservoirs can be built by moving two separated triple points together via sophistically tuning of energy levels in the three QDs. We also demonstrate the achievement of direct coherent electron transfer between the two remote QDs in the TQD, realizing a long-distance coherent quantum bus operation. Such a long-distance coherent coupling could be used to investigate coherent spin teleportation and superexchange effects and to construct a spin qubit with an improved long coherent time and with spin state detection solely by sensing the charge states.

  15. Role of Bruton's tyrosine kinase (BTK) in growth and metastasis of INA6 myeloma cells

    International Nuclear Information System (INIS)

    Bam, R; Venkateshaiah, S U; Khan, S; Ling, W; Randal, S S; Li, X; Zhang, Q; Rhee, F van; Barlogie, B; Epstein, J; Yaccoby, S

    2014-01-01

    Bruton's tyrosine kinase (BTK) and the chemokine receptor CXCR4 are linked in various hematologic malignancies. The aim of the study was to understand the role of BTK in myeloma cell growth and metastasis using the stably BTK knockdown luciferase-expressing INA6 myeloma line. BTK knockdown had reduced adhesion to stroma and migration of myeloma cells toward stromal cell-derived factor-1. BTK knockdown had no effect on short-term in vitro growth of myeloma cells, although clonogenicity was inhibited and myeloma cell growth was promoted in coculture with osteoclasts. In severe combined immunodeficient-rab mice with contralaterally implanted pieces of bones, BTK knockdown in myeloma cells promoted their proliferation and growth in the primary bone but suppressed metastasis to the contralateral bone. BTK knockdown myeloma cells had altered the expression of genes associated with adhesion and proliferation and increased mammalian target of rapamycin signaling. In 176 paired clinical samples, BTK and CXCR4 expression was lower in myeloma cells purified from a focal lesion than from a random site. BTK expression in random-site samples was correlated with proportions of myeloma cells expressing cell surface CXCR4. Our findings highlight intratumoral heterogeneity of myeloma cells in the bone marrow microenvironment and suggest that BTK is involved in determining proliferative, quiescent or metastatic phenotypes of myeloma cells

  16. MOCVD growth and ultrafast photoluminescence in GaAs and InAs freestanding quantum whiskers: A review

    Science.gov (United States)

    Viswanath, A. Kasi; Hiruma, K.; Yazawa, M.; Ogawa, K.; Katsuyama, T.

    1994-02-01

    Nanometer-size quantum whiskers of InAs and GaAs were fabricated by low-pressure MOCVD. Time-integrated and time-resolved photoluminescence of GaAs wires of diameters 200, 100, 70, and 50 nm were studied. The temperature dependence of PL peak energy was found to follow the same variation as the bandgap of GaAs, and Varshni's theory was used to explain the temperature dependence. The main channel of radiative recombination was found to be due to free excitons. The nonuniformity in diameter and lattice phonon interactions were considered to understand the origin of the linewidth. From the time-resolved PL, the surface recombination lifetimes were measured directly. Surface recombination velocities were evaluated and were correlated to wire diameter. The quantum-size-dependent spatial part of the electronic wave function was thought to be responsible for the variation of surface recombination velocity with diameter. Surface treatment with sulphur reduced the surface depletion layer, as evidenced from the time-resolved and time-integrated spectra. The carrier lifetime was in picosecond time scales at 7 K and increased with temperature, thus confirming the quantum confinement effects. The polarization experiments revealed the one-dimensional nature of quantum whiskers.

  17. Ligand photo-isomerization triggers conformational changes in iGluR2 ligand binding domain.

    Directory of Open Access Journals (Sweden)

    Tino Wolter

    Full Text Available Neurological glutamate receptors bind a variety of artificial ligands, both agonistic and antagonistic, in addition to glutamate. Studying their small molecule binding properties increases our understanding of the central nervous system and a variety of associated pathologies. The large, oligomeric multidomain membrane protein contains a large and flexible ligand binding domains which undergoes large conformational changes upon binding different ligands. A recent application of glutamate receptors is their activation or inhibition via photo-switchable ligands, making them key systems in the emerging field of optochemical genetics. In this work, we present a theoretical study on the binding mode and complex stability of a novel photo-switchable ligand, ATA-3, which reversibly binds to glutamate receptors ligand binding domains (LBDs. We propose two possible binding modes for this ligand based on flexible ligand docking calculations and show one of them to be analogues to the binding mode of a similar ligand, 2-BnTetAMPA. In long MD simulations, it was observed that transitions between both binding poses involve breaking and reforming the T686-E402 protein hydrogen bond. Simulating the ligand photo-isomerization process shows that the two possible configurations of the ligand azo-group have markedly different complex stabilities and equilibrium binding modes. A strong but slow protein response is observed after ligand configuration changes. This provides a microscopic foundation for the observed difference in ligand activity upon light-switching.

  18. Ruthenium Cumulenylidene Complexes Bearing Heteroscorpionate Ligands

    OpenAIRE

    Strinitz, Frank

    2014-01-01

    In previous work of the BURZLAFF group, the design of suitable N,N,O ligands for a wide variety of applications ranging from catalysis to bioinorganic model compounds has been extensively investigated. Especially the methyl substituted bis(3,5-dimethylpyrazol-1-yl) acetate (bdmpza) ligand has shown manifold chemistry, comparable to the anionic cyclopentadienyl (Cp) and hydridotris(pyrazol-1-yl)borato (Tp) ligand. In the first part of this thesis the new tricarbonylmanganese(I) complexes be...

  19. Development of immobilized ligands for actinide separations

    International Nuclear Information System (INIS)

    Paine, R.T.

    1994-01-01

    Primary goals during this grant period were to (1) synthesize new bifunctional chelating ligands, (2) characterize the structural features of the Ln and An coordination complexes formed by these ligands, (3) use structural data to iteratively design new classes of multifunctional ligands, and (4) explore additional routes for attachment of key ligands to solid supports that could be useful for chromatographic separations. Some highlights of recently published work as well as a summary of submitted, unpublished and/or still in progress research are outlined

  20. Time-resolved x-ray diffraction measurements of high-density InAs quantum dots on Sb/GaAs layers and the suppression of coalescence by Sb-irradiated growth interruption

    International Nuclear Information System (INIS)

    Kakuda, Naoki; Yamaguchi, Koichi; Kaizu, Toshiyuki; Takahasi, Masamitu; Fujikawa, Seiji

    2010-01-01

    Self-assembly of high-density InAs quantum dots (QDs) on Sb-irradiated GaAs buffer layers was observed in-situ by a time-resolved X-ray diffraction (XRD) technique using a combination of XRD and molecular beam epitaxy. Evolution of dot height and lattice constant was analyzed during InAs QD growth and subsequent growth interruption (GI), and as a result, dislocated giant dots due to coalescence and coherent dots were separately evaluated. An Sb-irradiated GI (Sb-GI) method to be applied after InAs growth was attempted for the suppression of coalescence. Using this method, the XRD intensity of giant dots decreased, and the photoluminescence intensity of InAs QDs was enhanced. High-density InAs QDs without giant dots were produced by using the combination of the QD growth on the Sb-irradiated GaAs buffer layers and the Sb-GI. (author)

  1. Tuning of in-plane optical anisotropy by inserting ultra-thin InAs layer at interfaces in (001)-grown GaAs/AlGaAs quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Yu, J. L., E-mail: jlyu@semi.ac.cn [Institute of Micro/Nano Devices and Solar Cells, School of Physics and Information Engineering, Fuzhou University, Fuzhou (China); Key Laboratory of Semiconductor Materials Science, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Key Laboratory of Optoelectronic Materials Chemistry and Physics, Chinese Academy of Sciences, Fuzhou 350002 (China); Cheng, S. Y.; Lai, Y. F.; Zheng, Q. [Institute of Micro/Nano Devices and Solar Cells, School of Physics and Information Engineering, Fuzhou University, Fuzhou (China); Chen, Y. H., E-mail: yhchen@semi.ac.cn; Tang, C. G. [Key Laboratory of Semiconductor Materials Science, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China)

    2015-01-07

    The in-plane optical anisotropy (IPOA) in (001)-grown GaAs/AlGaAs quantum wells (QWs) with different well widths varying from 2 nm to 8 nm has been studied by reflectance difference spectroscopy. Ultra-thin InAs layers with thickness ranging from 0.5 monolayer (ML) to 1.5 ML have been inserted at GaAs/AlGaAs interfaces to tune the asymmetry in the QWs. It is demonstrated that the IPOA can be accurately tailored by the thickness of the inserted ultra-thin InAs layer at the interfaces. Strain-induced IPOA has also been extracted by using a stress apparatus. We find that the intensity of the strain-induced IPOA decreases with the thickness of the inserted InAs layer, while that of the interface-induced IPOA increases with the thickness of the InAs layer. Theoretical calculations based on 6 band k ⋅ p theory have been carried out, and good agreements with experimental results are obtained. Our results demonstrate that, the IPOA of the QWs can be greatly and effectively tuned by inserting an ultra-thin InAs layer with different thicknesses at the interfaces of QWs, which does not significantly influence the transition energies and the transition probability of QWs.

  2. Comparison between mini mental state examination (MMSE) and Montreal cognitive assessment Indonesian version (MoCA-Ina) as an early detection of cognitive impairments in post-stroke patients

    Science.gov (United States)

    Lestari, S.; Mistivani, I.; Rumende, C. M.; Kusumaningsih, W.

    2017-08-01

    Mild cognitive impairment (MCI) is defined as cognitive impairment that may never develop into dementia. Cognitive impairment is one long-term complication of a stroke. The Mini Mental State Examination (MMSE), which is commonly used as a screening tool for cognitive impairment, has a low sensitivity to detect cognitive impairment, especially MCI. Alternatively, the Montreal Cognitive Assessment Indonesian version (MoCA-Ina) has been reported to have a higher sensitivity than the MMSE. The aim of this study was to compare the proportion of MCI identified between the MMSE and MoCA-Ina in stroke patients. This was a cross-sectional study of stroke outpatients who attended the Polyclinic Neuromuscular Division, Rehabilitation Department, and Polyclinic Stroke, Neurology Department Cipto Mangunkusumo General Hospital, Jakarta. The proportion of MCI identified using the MMSE was 31.03% compared to 72.41% when using the MoCA-Ina. This difference was statistically significant (Fisher’s exact test, p = 0.033). The proportion of MCI in stroke patients was higher when using the MoCA-Ina compared to the MMSE. The MoCA-Ina should be used as an alternative in the early detection of MCI in stroke patients, especially those undergoing rehabilitation.

  3. Macrocyclic ligands for uranium complexation

    Energy Technology Data Exchange (ETDEWEB)

    Potts, K.T.

    1991-04-01

    A highly preorganized 24-macrocycle containing biuret, thiobiuret and pyridine subunits has been prepared by high dilution ring-closure procedures. Intermediate products to this macrocycle have been utilized to extend this synthetic route to include further representatives where solubility and stability will be influenced by substituent variation. A 1:1 complex has been formed from uranyl acetate and a quinquepyridine derivative, this representing a new type of ligand for the uranyl ion. A very convenient synthetic procedure that will allow the incorporation of these macrocycles into polymeric systems has been developed for the introduction of a vinyl substituent into the 4-position of the pyridine ring. Using triflate, vinyltributyltin and Pd{sup 0} chemistry, this procedure should make a variety of substituted 4-vinylpyridines available for the first time. 3 refs.

  4. Macrocyclic ligands for uranium complexation

    International Nuclear Information System (INIS)

    Potts, K.T.

    1991-04-01

    A highly preorganized 24-macrocycle containing biuret, thiobiuret and pyridine subunits has been prepared by high dilution ring-closure procedures. Intermediate products to this macrocycle have been utilized to extend this synthetic route to include further representatives where solubility and stability will be influenced by substituent variation. A 1:1 complex has been formed from uranyl acetate and a quinquepyridine derivative, this representing a new type of ligand for the uranyl ion. A very convenient synthetic procedure that will allow the incorporation of these macrocycles into polymeric systems has been developed for the introduction of a vinyl substituent into the 4-position of the pyridine ring. Using triflate, vinyltributyltin and Pd 0 chemistry, this procedure should make a variety of substituted 4-vinylpyridines available for the first time. 3 refs

  5. Ligand based pharmacophore modelling of anticancer histone ...

    African Journals Online (AJOL)

    USER

    2010-06-21

    Jun 21, 2010 ... HDAC ligands (Chen et al., 2008b). The knowledge of common properties of the binding group is essential for the determination of the type of inhibitor binding the target. Major goal of modern drug design is identification and development of new ligands with high affinity of binding toward a given protein.

  6. Organometallic chemistry of chiral diphosphazane ligands ...

    Indian Academy of Sciences (India)

    Unknown

    1. Introduction. Diphosphazanes constitute a class of versatile short-bite bidentate P-donor ligands that have given rise to a varied and extensive transition metal organometallic chemistry. The organometallic chemistry of diphosphazane ligands with almost every transition metal in the periodic table is well documented1–3.

  7. Cofactor-Controlled Chirality of Tropoisomeric Ligand

    NARCIS (Netherlands)

    Théveau, L.; Bellini, R.; Dydio, P.; Szabo, Z.; van der Werf, A.; Sander, R.A.; Reek, J.N.H.; Moberg, C.

    2016-01-01

    A new tropos ligand with an integrated anion receptor receptor site has been prepared. Chiral carboxylate and phosphate anions that bind in the anion receptor unit proved capable of stabilizing chiral conformations of the achiral flexible bidentate biaryl phosphite ligand, as shown by variable

  8. Ligand modification for mono- and biphasic oxosynthesis

    Energy Technology Data Exchange (ETDEWEB)

    Haerter, P.; Herrmann, W.A.; Baskakov, D. [Technische Univ. Muenchen (Germany). Dept. Chemie

    2006-07-01

    The use of aqueous/organic biphasic systems has attracted huge interest in catalytic reactions by transition metal complexes. [1,2,3] The biphasic systems have benefits in catalyst separation and recycling, and the reduction or elimination of organic solvents is also advantageous for the development of economical and environmentally friendly processes. The key for such biphasic catalysis is the use of water soluble phosphines as ligands. Since the launch of the commercial propylene hydroformylation process by Ruhrchemie/Rhone-Poulenc, sulfonated ligands such as TPPTS (1), and BINAS (2) have been widely used as ligands in hydroformylation, hydrogenation and related reactions catalyzed by transition metals. One of the draw backs of ligands 1 and 2 are corrosive production conditions and therefore unfavorable costs. With the synthesis of aminoacid based trishydroxymethylphosphine derivatives (THMP-aminoacid) we introduce to our knowledge a new group of water soluble and cheap to produce ligands [8]. The properties of catalysts based on these compounds in the hydroformylation reaction of propene are discussed in comparison to normally used catalyst systems. In a second part the performance of catalysts containing NHC-ligands in the hydroformylation of 1-octene is discussed [9]. These investigations show, that the activity can be influenced by the electron donating ability of the NHC ligand. Sterical variations on the NHC ligands have no effect on the selectivity performance of the the catalysts. (orig.)

  9. Organometallic chemistry of chiral diphosphazane ligands ...

    Indian Academy of Sciences (India)

    Unknown

    organometallic chemistry of diphosphazane ligands with almost every transition metal in the periodic table is well documented1–3. A very attractive feature of diphosphazane ligands is that 'chirality' can be incorporated at the phosphorus centres as well as at the substituents attached to the nitrogen and the two phosphorus ...

  10. Ligand sphere conversions in terminal carbide complexes

    DEFF Research Database (Denmark)

    Morsing, Thorbjørn Juul; Reinholdt, Anders; Sauer, Stephan P. A.

    2016-01-01

    Metathesis is introduced as a preparative route to terminal carbide complexes. The chloride ligands of the terminal carbide complex [RuC(Cl)2(PCy3)2] (RuC) can be exchanged, paving the way for a systematic variation of the ligand sphere. A series of substituted complexes, including the first exam...

  11. Biomimetic affinity ligands for protein purification.

    Science.gov (United States)

    Sousa, Isabel T; Taipa, M Angela

    2014-01-01

    The development of sophisticated molecular modeling software and new bioinformatic tools, as well as the emergence of data banks containing detailed information about a huge number of proteins, enabled the de novo intelligent design of synthetic affinity ligands. Such synthetic compounds can be tailored to mimic natural biological recognition motifs or to interact with key surface-exposed residues on target proteins and are designated as "biomimetic ligands." A well-established methodology for generating biomimetic or synthetic affinity ligands integrates rational design with combinatorial solid-phase synthesis and screening, using the triazine scaffold and analogues of amino acids side chains to create molecular diversity.Triazine-based synthetic ligands are nontoxic, low-cost, highly stable compounds that can replace advantageously natural biological ligands in the purification of proteins by affinity-based methodologies.

  12. Characterization of free-standing InAs quantum membranes by standing wave hard x-ray photoemission spectroscopy

    Science.gov (United States)

    Conti, G.; Nemšák, S.; Kuo, C.-T.; Gehlmann, M.; Conlon, C.; Keqi, A.; Rattanachata, A.; Karslıoǧlu, O.; Mueller, J.; Sethian, J.; Bluhm, H.; Rault, J. E.; Rueff, J. P.; Fang, H.; Javey, A.; Fadley, C. S.

    2018-05-01

    Free-standing nanoribbons of InAs quantum membranes (QMs) transferred onto a (Si/Mo) multilayer mirror substrate are characterized by hard x-ray photoemission spectroscopy (HXPS) and by standing-wave HXPS (SW-HXPS). Information on the chemical composition and on the chemical states of the elements within the nanoribbons was obtained by HXPS and on the quantitative depth profiles by SW-HXPS. By comparing the experimental SW-HXPS rocking curves to x-ray optical calculations, the chemical depth profile of the InAs(QM) and its interfaces were quantitatively derived with ångström precision. We determined that (i) the exposure to air induced the formation of an InAsO4 layer on top of the stoichiometric InAs(QM); (ii) the top interface between the air-side InAsO4 and the InAs(QM) is not sharp, indicating that interdiffusion occurs between these two layers; (iii) the bottom interface between the InAs(QM) and the native oxide SiO2 on top of the (Si/Mo) substrate is abrupt. In addition, the valence band offset (VBO) between the InAs(QM) and the SiO2/(Si/Mo) substrate was determined by HXPS. The value of VBO = 0.2 ± 0.04 eV is in good agreement with literature results obtained by electrical characterization, giving a clear indication of the formation of a well-defined and abrupt InAs/SiO2 heterojunction. We have demonstrated that HXPS and SW-HXPS are non-destructive, powerful methods for characterizing interfaces and for providing chemical depth profiles of nanostructures, quantum membranes, and 2D layered materials.

  13. [Exposure to benzene and hematologic changes in workers at the Ina-Oki Drnisplast factory in Drnis].

    Science.gov (United States)

    Mikulandra, O; Cala, D; Marković, V; Zorić, A

    1993-12-01

    In the summer of 1984 workers in the "INA-OKI Drnisplast" factory frequently complained about headaches, weight loss and irregular menstrual cycles. According to the factory engineers that might have been due to an altered composition of the paints and glues that were used in the manufacturing process that year. Those had been found to lack specifications of chemical composition. Experts from the Institute for the Safety at Work from Zagreb were called in to perform measurements of organic solvents content in the workroom air. Benzene concentrations were found to be up to five times higher than the maximum permissible levels, those of toluene up to three times and of cyclohexane up to ten times higher. The polluted part of the factory was closed down, changes were introduced into the working process (use of paints was stopped, only glues without benzene content were allowed and proper ventilation was installed) and all the workers, twenty in all, received medical treatment. After three months the working process was resumed. In 1989 all the twenty workers underwent a control medical examination. All showed signs of recovery, both objective and subjective. Their blood tests values were within normal range. All the workers continued working, save one who retired in 1988 upon recommendation of a disability commission. The cause of disablement was occupational disease--benzene poisoning. On the basis of this experience emphasis is placed on the importance, in working with benzene, of complying with the Legislation on working capacity assessment for jobs requiring special working conditions and with the Safety at work act.

  14. ANALYSIS OF INA-CBG’S FARE AND GOVERNOR REGULATION FAREON SURGERY AT INPATIENT ROOM OF UNDATA REGIONAL PUBLIC HOSPITAL IN PALU

    Directory of Open Access Journals (Sweden)

    Muh. Ryman Napirah

    2016-03-01

    Full Text Available Aim: In order to determine the fares of surgery, there are two types of fares used by hospitals namely Indonesian Case Based Groups fare (INA-CBG s and Governor Regulation fare. This study aimed to identify and analyze both types of fares in orthopedic surgery, general, eyes, midwifery, mouth, ENT, urology at inpatient room of Undata Regional Public Hospital in Palu during year 2014. Method: This was a quantitative study with descriptive approach with 46 cases as the number of surgery. Data were collected through observation and analysis of secondary data were gotten from medical record, pharmaceutical installation of IBS/IDR, inpatient therapy room (Matahari, Aster, and Teratai pavilions and cashier of inpatient room in form of cost details and patient data from January to December 2014. Data Presentation was formed on tables, where the existing fares are grouped based on the component of each cost then summed and calculated the deviation between the two types of fares. Results: This study indicated that orthopedic surgery with deviation of Rp 11.311.365, general surgery with deviation of Rp 6.438.409, eyes surgery with deviation of Rp 45.173.741, midwifery surgery with deviation of Rp 6.645.765, oral surgery with deviation of Rp 6.105.659, and urological surgery with deviation of Rp. 3.809.959. Conclusion: It can be concluded that INA-CBG's fares are higher than Governor Regulation fares except orthopedic surgery, where the Governor Regulation faresare higher than INA-CBG’s fares.

  15. Adsorbed layers on (111)InAs faces in contact with In-As-Cl-H gas phase, and the possibility of phase transitions in the adsorbed layers

    Science.gov (United States)

    Chernov, A. A.; Ruzaikin, M. P.

    1981-04-01

    Adsorption of various species existing in the In-As-Cl-H CVD gaseous system on both InAs (111) faces is considered. Arsenic is supposed to be adsorbed in the form of triangles As 3 and tetrahedrons As 4, each of them occupying 3 atomic sites above In or As atoms on (111)In or (111)As, respectively. The system of polyatomic adsorption equations was used to find the coverages of the faces by various species. Admolecule-surface bond strengths are taken to be equal to the ones for the single bonds in molecules. Pauling electronegativities were used to find the effective charges of the atoms in the adsorption layer. Thus, the dipole moments of adsorbed molecules which arise are directed along the In-As bonds in the InAs lattice. With this geometry, the calculated electrostatic dipole-dipole attraction between InCl molecules forming a dense layer on (111)As exceeds 12 kcal/mol. Thus, condensation of the two-dimensional gas of adsorbed InCl molecules should be expected. Corresponding S-shape isotherms θ( P) are calculated for different As 3 vapor pressures, θ and P being the surface coverage and bulk vapor pressure of InCl. Intervals of {InCl 3}/{H 2} ratios at different temperatures where the two-dimensional condensation may occur, are presented for realistic CVD conditions. Two-dimensional condensation may result in sharp changes in kinetic coefficient and thus in autho-oscillations in growth rate and doping level creating periodic superstructures. Nucleation and CVD growth processes are discussed.

  16. Sociální služby a jejich dostupnost v Kraji Vysočina

    OpenAIRE

    Cihlářová, Petra

    2014-01-01

    The aim of this diploma thesis is the mapping and analyzing of the availability of social services in the Vysočina region. Closer attention is given to the district of Havlíčkův Brod focusing on the evaluation of the scope, structure and availability of social services in this region. First the thesis presents the theoretical bases of the social system, in particular the historical development of the welfare state and its typology. After that follows a research focused on the comparison of th...

  17. Probing into hybrid organic-molecule and InAs quantum-dots nanosystem with multistacked dots-in-a-well units

    DEFF Research Database (Denmark)

    Chen, Miaoxiang Max; Kobashi, Kazufumi

    2012-01-01

    Hybridizing air-stable organic-molecules with advanced III-V semiconductor quantum-dots (QDs) structures can be utilized to create a new generation of biochemical sensing devices. In order to enhance their optical performances, the active regions in these QDs structures commonly consist...... of multistacked dots-in-a-well (DWELL) units. The effects of grafted molecules on the performances of the QDs structures with multistacked DWELLs, however, still remain unclear. Here, we show the significant improvements in the optical properties of InAs QDs in a hybrid nanosystem obtained by grafting...

  18. Characterization of highly stacked InAs quantum dot layers on InP substrate for a planar saturable absorber at 1.5 μm band

    International Nuclear Information System (INIS)

    Inoue, Jun; Akahane, Kouichi; Yamamoto, Naokatsu; Isu, Toshiro; Tsuchiya, Masahiro

    2006-01-01

    We examined the absorption saturation properties in the 1.5 μm band of novel highly stacked InAs quantum dot layers. The transmission change at vertical incidence based on the saturable absorption of the quantum dots was more than 1%. This value is as large as the reflection changes of previously reported 1-μm-band quantum dot saturable absorber with interference enhancement. (copyright 2006 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  19. GaAsSb-capped InAs QD type-II solar cell structures improvement by composition profiling of layers surrounding QD

    Czech Academy of Sciences Publication Activity Database

    Hospodková, Alice; Vyskočil, Jan; Zíková, Markéta; Oswald, Jiří; Pangrác, Jiří; Petříček, Otto

    2017-01-01

    Roč. 4, č. 2 (2017), s. 1-8, č. článku 025502. ISSN 2053-1591 R&D Projects: GA ČR(CZ) GP14-21285P; GA MŠk(CZ) LO1603 Institutional support: RVO:68378271 Keywords : GaAsSb * InAs * InGaAs * quantum dot * solar cells * MOVPE Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.068, year: 2016

  20. Correcting ligands, metabolites, and pathways

    Directory of Open Access Journals (Sweden)

    Vriend Gert

    2006-11-01

    Full Text Available Abstract Background A wide range of research areas in bioinformatics, molecular biology and medicinal chemistry require precise chemical structure information about molecules and reactions, e.g. drug design, ligand docking, metabolic network reconstruction, and systems biology. Most available databases, however, treat chemical structures more as illustrations than as a datafield in its own right. Lack of chemical accuracy impedes progress in the areas mentioned above. We present a database of metabolites called BioMeta that augments the existing pathway databases by explicitly assessing the validity, correctness, and completeness of chemical structure and reaction information. Description The main bulk of the data in BioMeta were obtained from the KEGG Ligand database. We developed a tool for chemical structure validation which assesses the chemical validity and stereochemical completeness of a molecule description. The validation tool was used to examine the compounds in BioMeta, showing that a relatively small number of compounds had an incorrect constitution (connectivity only, not considering stereochemistry and that a considerable number (about one third had incomplete or even incorrect stereochemistry. We made a large effort to correct the errors and to complete the structural descriptions. A total of 1468 structures were corrected and/or completed. We also established the reaction balance of the reactions in BioMeta and corrected 55% of the unbalanced (stoichiometrically incorrect reactions in an automatic procedure. The BioMeta database was implemented in PostgreSQL and provided with a web-based interface. Conclusion We demonstrate that the validation of metabolite structures and reactions is a feasible and worthwhile undertaking, and that the validation results can be used to trigger corrections and improvements to BioMeta, our metabolite database. BioMeta provides some tools for rational drug design, reaction searches, and

  1. Autocrine signal transmission with extracellular ligand degradation

    International Nuclear Information System (INIS)

    Muratov, C B; Posta, F; Shvartsman, S Y

    2009-01-01

    Traveling waves of cell signaling in epithelial layers orchestrate a number of important processes in developing and adult tissues. These waves can be mediated by positive feedback autocrine loops, a mode of cell signaling where binding of a diffusible extracellular ligand to a cell surface receptor can lead to further ligand release. We formulate and analyze a biophysical model that accounts for ligand-induced ligand release, extracellular ligand diffusion and ligand–receptor interaction. We focus on the case when the main mode for ligand degradation is extracellular and analyze the problem with the sharp threshold positive feedback nonlinearity. We derive expressions that link the speed of propagation and other characteristics of traveling waves to the parameters of the biophysical processes, such as diffusion rates, receptor expression level, etc. Analyzing the derived expressions we found that traveling waves in such systems can exhibit a number of unusual properties, e.g. non-monotonic dependence of the speed of propagation on ligand diffusivity. Our results for the fully developed traveling fronts can be used to analyze wave initiation from localized perturbations, a scenario that frequently arises in the in vitro models of epithelial wound healing, and guide future modeling studies of cell communication in epithelial layers

  2. Chemistry of marine ligands and siderophores.

    Science.gov (United States)

    Vraspir, Julia M; Butler, Alison

    2009-01-01

    Marine microorganisms are presented with unique challenges to obtain essential metal ions required to survive and thrive in the ocean. The production of organic ligands to complex transition metal ions is one strategy to both facilitate uptake of specific metals, such as iron, and to mitigate the potential toxic effects of other metal ions, such as copper. A number of important trace metal ions are complexed by organic ligands in seawater, including iron, cobalt, nickel, copper, zinc, and cadmium, thus defining the speciation of these metal ions in the ocean. In the case of iron, siderophores have been identified and structurally characterized. Siderophores are low molecular weight iron-binding ligands produced by marine bacteria. Although progress has been made toward the identity of in situ iron-binding ligands, few compounds have been identified that coordinate the other trace metals. Deciphering the chemical structures and production stimuli of naturally produced organic ligands and the organisms they come from is fundamental to understanding metal speciation and bioavailability. The current evidence for marine ligands, with an emphasis on siderophores, and discussion of the importance and implications of metal-binding ligands in controlling metal speciation and cycling within the world's oceans are presented.

  3. Radiation induced ligand loss from cobalt complexes

    International Nuclear Information System (INIS)

    Funston, A. M.; McFadyen, W.D.; Tregloan, P.A.

    2000-01-01

    Full text: Due to the rapid nature of ligand dissociation from cobalt(II) complexes the study of the rate of ligand dissociation necessitates the use of a technique such as pulse radiolysis. This allows the rapid reduction of the corresponding cobalt(III) complex by a reducing radical, such as the aquated electron, to form the cobalt(II) complex. However, to date, no systematic study of either the mechanism of reduction or the influence of the electronic structure on the rate of ligand dissociation has been carried out. In order to understand these processes more fully the mechanism of reduction of a range of related cobalt(III) complexes by the aquated electron and the subsequent rate of ligand dissociation from the resulting cobalt(II) complexes is being investigated. It has been found that a number of processes are observed following the initial rapid reaction of the cobalt(III) complex with the aquated electron. Ultimately ligand loss is observed. Depending upon the complex, the initial processes observed may include the formation of coordinated radicals and electron transfer within the complex. For complexes containing aromatic ligands such as 2,2'-bipyridine, 1,10-phenanthroline and dipyrido[3,2-a:2',3'-c]phenazine the formation of a coordinated radical is observed as the initial reduction step. The kinetics of ligand dissociation of these complexes has been determined. The loss of monodentate ligands is fast and has been indistinguishable from the reduction processes when aromatic ligands are also present in the complex. However, for diamine chelates and diimine chelates spectra of the transient species can be resolved

  4. MORPHOMETRIC PARAMETERS OF CRANIAL AND POSTCRANIAL SKELETON IN CAVE BEAR (Ursus spelaeus Rosenmüller & Heinroth, 1794 FROM LUKINA PEĆINA CAVE AND MEGARA IN BOSNIA AND HERZEGOVINA

    Directory of Open Access Journals (Sweden)

    Lada Lukić-Bilela

    2013-10-01

    Full Text Available During the investigation of the Lukina pećina cave (Srednja stijena, Ravan mountain the bone remains of the cave bear (Ursus spelaeus Rosenmüller & Heinroth, 1794 were found. We demonstrate for the first time the morphometric proportions of the cave bear from this locality. Our reasearch also included the new findings from the Megara cave (Bjelašnica. Analyzed morphometric proportions completely fell within the variation range of the Pleistocene cave bear population in Bosnia and Herzegovina, and the general variation range.Key words: Ursus spelaeus, Lukina pećina Cave, Megara, mandible, postcranial skeleton

  5. Stabilization of enzyme by using hydrophobic ligands

    Energy Technology Data Exchange (ETDEWEB)

    Ota, H.; Yamahara, K.; Kuboi, R. [Osaka University, Osaka (Japan)

    1998-02-01

    The protection (stabilization) effect of various hydrophobic ligands on the denaturation and aggregation of carbonic anhydrase from bovine (CAB) has been quantitatively investigated under various heat stress conditions. In a limited temperature range (40-60degC), where the protein was only partially denatured and the local hydrophobicities (LH) of CAB were positive effective stabilization of the protein is achieved by the addition of various ligands. The importance of balance between hydrophobic head and hydrophilic tail of the ligands is hypothesized. 18 refs., 5 figs.

  6. A versatile dinucleating ligand containing sulfonamide groups

    DEFF Research Database (Denmark)

    Sundberg, Jonas; Witt, Hannes; Cameron, Lisa

    2014-01-01

    ligand can be prepared in aqueous solutions using only divalent metal ions. Two of the copper(II) complexes, [Cu2(psmp)(OH)] and [Cu2(psmp)(OAc)2]-, demonstrate the anticipated 1:2 ligand/metal stoichiometry and show that the dimetallic binding site created for exogenous ligands possesses high inherent...... of antiferromagnetic coupling. This is corroborated computationally by broken-symmetry density functional theory, which for isotropic modeling of the coupling predicts an antiferromagnetic coupling strength of J = 70.5 cm-1....

  7. Self-Catalyzed Growth of Vertical GaSb Nanowires on InAs Stems by Metal-Organic Chemical Vapor Deposition

    Science.gov (United States)

    Ji, Xianghai; Yang, Xiaoguang; Yang, Tao

    2017-06-01

    We report the first self-catalyzed growth of high-quality GaSb nanowires on InAs stems using metal-organic chemical vapor deposition (MOCVD) on Si (111) substrates. To achieve the growth of vertical InAs/GaSb heterostructure nanowires, the two-step flow rates of the trimethylgallium (TMGa) and trimethylantimony (TMSb) are used. We first use relatively low TMGa and TMSb flow rates to preserve the Ga droplets on the thin InAs stems. Then, the flow rates of TMGa and TMSb are increased to enhance the axial growth rate. Because of the slower radial growth rate of GaSb at higher growth temperature, GaSb nanowires grown at 500 °C exhibit larger diameters than those grown at 520 °C. However, with respect to the axial growth, due to the Gibbs-Thomson effect and the reduction in the droplet supersaturation with increasing growth temperature, GaSb nanowires grown at 500 °C are longer than those grown at 520 °C. Detailed transmission electron microscopy (TEM) analyses reveal that the GaSb nanowires have a perfect zinc-blende (ZB) crystal structure. The growth method presented here may be suitable for other antimonide nanowire growth, and the axial InAs/GaSb heterostructure nanowires may have strong potential for use in the fabrication of novel nanowire-based devices and in the study of fundamental quantum physics.

  8. Studies on the controlled growth of InAs nanostructures on scission surfaces; Untersuchungen zum kontrollierten Wachstum von InAs-Nanostrukturen auf Spaltflaechen

    Energy Technology Data Exchange (ETDEWEB)

    Bauer, J.

    2006-01-15

    The aim of this thesis was the controlled alignment of self-assembled InAs nano-structures on a {l_brace}110{r_brace}-oriented surface. The surface is prestructured with the atomic precision offered by molecular beam epitaxy, using the cleaved edge overgrowth-technique. On all samples grown within this work, the epitaxial template in the first growth step was deposited on a (001)GaAs substrate, while the InAs-layer forming the nanostructures during the second growth step was grown on cleaved {l_brace}110{r_brace}-GaAs surfaces. Atomic Force Microscopy (AFM) investigations demonstrate the formation of quantum dot (QD)-like nanostructures on top of the AlAs-stripes. X-ray diffraction measurements on large arrays of aligned quantum dots demonstrate that the quantum dots are formed of pure InAs. First investigations on the optical properties of these nanostructures were done using microphotoluminescence-spectroscopy with both high spatial and spectral resolution. (orig.)

  9. Interfacial stress field generate by a biperiodic hexagonal network of misfit dislocations in a thin bicristal InAs/(111GaAs

    Directory of Open Access Journals (Sweden)

    Outtas, T.

    2004-04-01

    Full Text Available The elastic interactions generated by the presence of a biperiodic network, more precisely hexagonal, of misfit dislocations in the interfacing of a thin bicristal have been simulated numerically while considering an anisotropic elasticity for each crystal. The representation of the normal equi-stress near the dislocation segments and near of the triple node of hexagonal cell permits to detect the stress concentration zone du to elastic field for InAs/(111GaAs system, because, in the category of semiconductors, this is an ideal system which exhibit the presence of edge dislocations type parallels to the free surfaces by S.T.M.[1].

    Las interacciones elásticas generadas por la presencia de una red biperiódica, de dislocaciones en la interfase de un bicristal han sido simuladas numéricamente, considerando elasticidad anisotropa para cada cristal. La representación de las tensiones próximas a las dislocaciones y del nodo triple de la celda hexagonal, permite detectar la zona de concentración de tensiones debido al campo elástico para el sistema InAS/(111 GaAS, ya que, en los semiconductores, éste es un sistema ideal que muestra la presencia de dislocaciones paralelas a las superficies libres por S.T.M.[1].

  10. Application of emitter-sample hybrid terahertz time-domain spectroscopy to investigate temperature-dependent optical constants of doped InAs.

    Science.gov (United States)

    Han, J W; Kim, M S; Song, M S; Kang, B Y; Cho, B K; Lee, J S

    2017-03-20

    We investigate temperature-dependent carrier dynamics of InAs crystal by using reflection-type terahertz time-domain spectroscopy, particularly with a recently developed emitter-sample hybrid structure. We successfully obtain the optical conductivity in a terahertz frequency of bulk InAs whose dc conductivity is in the range of 100-150  Ω-1 cm-1. We find that both real and imaginary parts of the optical conductivity can be fit well with the simple Drude model, and the free-carrier density and the scattering rate obtained from the fit are in good agreement with corresponding values obtained by using other techniques, such as the Hall measurement and the dc-resistivity measurement. These results clearly demonstrate that the proposed technique of adopting the emitter-sample hybrid structure can be exploited to determine temperature-dependent optical constants in a reflection geometry and hence to investigate electrodynamics of bulk metallic systems.

  11. GaAs metal-oxide-semiconductor based non-volatile flash memory devices with InAs quantum dots as charge storage nodes

    International Nuclear Information System (INIS)

    Islam, Sk Masiul; Chowdhury, Sisir; Sarkar, Krishnendu; Nagabhushan, B.; Banerji, P.; Chakraborty, S.; Mukherjee, Rabibrata

    2015-01-01

    Ultra-thin InP passivated GaAs metal-oxide-semiconductor based non-volatile flash memory devices were fabricated using InAs quantum dots (QDs) as charge storing elements by metal organic chemical vapor deposition technique to study the efficacy of the QDs as charge storage elements. The grown QDs were embedded between two high-k dielectric such as HfO 2 and ZrO 2 , which were used for tunneling and control oxide layers, respectively. The size and density of the QDs were found to be 5 nm and 1.8×10 11 cm −2 , respectively. The device with a structure Metal/ZrO 2 /InAs QDs/HfO 2 /GaAs/Metal shows maximum memory window equivalent to 6.87 V. The device also exhibits low leakage current density of the order of 10 −6 A/cm 2 and reasonably good charge retention characteristics. The low value of leakage current in the fabricated memory device is attributed to the Coulomb blockade effect influenced by quantum confinement as well as reduction of interface trap states by ultra-thin InP passivation on GaAs prior to HfO 2 deposition

  12. Determination of the burn-up in fuels of the MTR type by means of gamma spectroscopy with crystal of INa(Tl)

    International Nuclear Information System (INIS)

    Kestelman, A.J.

    1988-01-01

    One of the responsibilities of the Laboratory of Analysis by Neutronic Activation of the RA-6 reactor is to determine the burn-up in fuels of the MTR type. In order to gain experience, up to the arrival of the hyperpure Germanium detector (HPGe) to be used in normal operation, preliminary measurements with a crystal of INa(Tl) were made. The fuel elements used are originated in the RA-3 reactor, with a decay superior to the thirteen years. For this reason, the unique visible photoelectric peak is the one of Cs-137, owing to the low resolution of the INa(Tl). After preliminary measurements, the profiles of burn-up, rectified by attenuation, were measured. Once the efficiency of the detector was determined, the calculation of the burn-up was made; for the element No. 144, a value of 21.6 ± 2.9 g was obtained to be compared with the value 21.9 g which was the evaluation made by the operators. (Author) [es

  13. Ankyrin-G participates in INa remodeling in myocytes from the border zones of infarcted canine heart.

    Directory of Open Access Journals (Sweden)

    Wen Dun

    Full Text Available Cardiac Na channel remodeling provides a critical substrate for generation of reentrant arrhythmias in border zones of the infarcted canine heart. Recent studies show that Nav1.5 assembly and function are linked to ankyrin-G, gap, and mechanical junction proteins. In this study our objective is to expound the status of the cardiac Na channel, its interacting protein ankyrinG and the mechanical and gap junction proteins at two different times post infarction when arrhythmias are known to occur; that is, 48 hr and 5 day post coronary occlusion. Previous studies have shown the origins of arrhythmic events come from the subendocardial Purkinje and epicardial border zone. Our Purkinje cell (Pcell voltage clamp study shows that INa and its kinetic parameters do not differ between Pcells from the subendocardium of the 48hr infarcted heart (IZPCs and control non-infarcted Pcells (NZPCs. Immunostaining studies revealed that disturbances of Nav1.5 protein location with ankyrin-G are modest in 48 hr IZPCs. Therefore, Na current remodeling does not contribute to the abnormal conduction in the subendocardial border zone 48 hr post myocardial infarction as previously defined. In addition, immunohistochemical data show that Cx40/Cx43 co-localize at the intercalated disc (IDs of control NZPCs but separate in IZPCs. At the same time, Purkinje cell desmoplakin and desmoglein2 immunostaining become diffuse while plakophilin2 and plakoglobin increase in abundance at IDs. In the epicardial border zone 5 days post myocardial infarction, immunoblot and immunocytochemical analyses showed that ankyrin-G protein expression is increased and re-localized to submembrane cell regions at a time when Nav1.5 function is decreased. Thus, Nav1.5 and ankyrin-G remodeling occur later after myocardial infarction compared to that of gap and mechanical junctional proteins. Gap and mechanical junctional proteins remodel in IZPCs early, perhaps to help maintain Nav1.5 subcellular

  14. Controlling Signal Transduction with Synthetic Ligands

    Science.gov (United States)

    Spencer, David M.; Wandless, Thomas J.; Schreiber, Stuart L.; Crabtree, Gerald R.

    1993-11-01

    Dimerization and oligomerization are general biological control mechanisms contributing to the activation of cell membrane receptors, transcription factors, vesicle fusion proteins, and other classes of intra- and extracellular proteins. Cell permeable, synthetic ligands were devised that can be used to control the intracellular oligomerization of specific proteins. To demonstrate their utility, these ligands were used to reduce intracellular oligomerization of cell surface receptors that lacked their transmembrane and extracellular regions but contained intracellular signaling domains. Addition of these ligands to cells in culture resulted in signal transmission and specific target gene activation. Monomeric forms of the ligands blocked the pathway. This method of ligandregulated activation and termination of signaling pathways has the potential to be applied wherever precise control of a signal transduction pathway is desired.

  15. Allyl functionalized phosphinite and phosphonite ligands: Synthesis ...

    Indian Academy of Sciences (India)

    Allyl functionalized phosphinite and phosphonite ligands: Synthesis, transition metal chemistry and orthopalladation reactions. SINGAPPAGUDEM GOVINDARAJUa, GUDDEKOPPA S ANANTHNAGa, SUSMITA NAIKa,. SHAIKH M MOBINb and MARAVANJI S BALAKRISHNAa,∗. aPhosphorus Laboratory, Department of ...

  16. Organometallic chemistry of chiral diphosphazane ligands ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 114; Issue 4. Organometallic chemistry of chiral diphosphazane ligands: Synthesis and structural characterisation. Kannan Raghuraman Swadhin K Mandal T S Venkatakrishnan Setharampattu S Krishnamurthy Munirathinam Nethaji. Volume 114 Issue 4 August 2002 ...

  17. EGFR Activation by Spatially Restricted Ligands

    National Research Council Canada - National Science Library

    Clouse, Katherine N; Goodrich, Jennifer S

    2006-01-01

    ...) activity has been associated with an increased prognosis of breast cancer. During cogenesis in Drosophila melanogaster local Egfr activation by the spatially-restricted TGFalpha-like ligand Gurken (Grk...

  18. EGFR Activation by Spatially Restricted Ligands

    National Research Council Canada - National Science Library

    Goodrich, Jennifer S

    2005-01-01

    ...) activity has been associated with an increased prognosis of breast cancer. During oogenesis in Drosophila melanogaster, local EGFR activation by the spatially restricted TGF alpha-like ligand, Gurken (Grk...

  19. Chemistry of Marine Ligands and Siderophores

    OpenAIRE

    Vraspir, Julia M.; Butler, Alison

    2009-01-01

    Marine microorganisms are presented with unique challenges to obtain essential metal ions required to survive and thrive in the ocean. The production of organic ligands to complex transition metal ions is one strategy to both facilitate uptake of specific metals, such as iron, and to mitigate the potential toxic effects of other metal ions, such as copper. A number of important trace metal ions are complexed by organic ligands in seawater, including iron, cobalt, nickel, copper, zinc, and cad...

  20. Designer TGFβ superfamily ligands with diversified functionality.

    Directory of Open Access Journals (Sweden)

    George P Allendorph

    Full Text Available Transforming Growth Factor--beta (TGFβ superfamily ligands, including Activins, Growth and Differentiation Factors (GDFs, and Bone Morphogenetic Proteins (BMPs, are excellent targets for protein-based therapeutics because of their pervasiveness in numerous developmental and cellular processes. We developed a strategy termed RASCH (Random Assembly of Segmental Chimera and Heteromer, to engineer chemically-refoldable TGFβ superfamily ligands with unique signaling properties. One of these engineered ligands, AB208, created from Activin-βA and BMP-2 sequences, exhibits the refolding characteristics of BMP-2 while possessing Activin-like signaling attributes. Further, we find several additional ligands, AB204, AB211, and AB215, which initiate the intracellular Smad1-mediated signaling pathways more strongly than BMP-2 but show no sensitivity to the natural BMP antagonist Noggin unlike natural BMP-2. In another design, incorporation of a short N-terminal segment from BMP-2 was sufficient to enable chemical refolding of BMP-9, without which was never produced nor refolded. Our studies show that the RASCH strategy enables us to expand the functional repertoire of TGFβ superfamily ligands through development of novel chimeric TGFβ ligands with diverse biological and clinical values.

  1. Exploiting ligand-protein conjugates to monitor ligand-receptor interactions.

    Directory of Open Access Journals (Sweden)

    Hirohito Haruki

    Full Text Available We introduce three assays for analyzing ligand-receptor interactions based on the specific conjugation of ligands to SNAP-tag fusion proteins. Conjugation of ligands to different SNAP-tag fusions permits the validation of suspected interactions in cell extracts and fixed cells as well as the establishment of high-throughput assays. The different assays allow the analysis of strong and weak interactions. Conversion of ligands into SNAP-tag substrates thus provides access to a powerful toolbox for the analysis of their interactions with proteins.

  2. Li+-ligand binding energies and the effect of ligand fluorination on the binding energies

    Science.gov (United States)

    Bauschlicher, Charles W.

    2018-02-01

    The Li+-ligand binding energies are computed for seven ligands and their perfluoro analogs using Density Functional Theory. The bonding is mostly electrostatic in origin. Thus the size of the binding energy tends to correlate with the ligand dipole moment, however, the charge-induced dipole contribution can be sufficiently large to affect the dipole-binding energy correlation. The perfluoro species are significantly less strongly bound than their parents, because the electron withdrawing power of the fluorine reduces the ligand dipole moment.

  3. LigandRFs: random forest ensemble to identify ligand-binding residues from sequence information alone

    KAUST Repository

    Chen, Peng

    2014-12-03

    Background Protein-ligand binding is important for some proteins to perform their functions. Protein-ligand binding sites are the residues of proteins that physically bind to ligands. Despite of the recent advances in computational prediction for protein-ligand binding sites, the state-of-the-art methods search for similar, known structures of the query and predict the binding sites based on the solved structures. However, such structural information is not commonly available. Results In this paper, we propose a sequence-based approach to identify protein-ligand binding residues. We propose a combination technique to reduce the effects of different sliding residue windows in the process of encoding input feature vectors. Moreover, due to the highly imbalanced samples between the ligand-binding sites and non ligand-binding sites, we construct several balanced data sets, for each of which a random forest (RF)-based classifier is trained. The ensemble of these RF classifiers forms a sequence-based protein-ligand binding site predictor. Conclusions Experimental results on CASP9 and CASP8 data sets demonstrate that our method compares favorably with the state-of-the-art protein-ligand binding site prediction methods.

  4. Synthesis and characterization of mixed ligand chiral nanoclusters

    KAUST Repository

    Guven, Zekiye P.

    2016-06-22

    Chiral mixed ligand silver nanoclusters were synthesized in the presence of a chiral and an achiral ligand. While the chiral ligand led mostly to the formation of nanoparticles, the presence of the achiral ligand drastically increased the yield of nanoclusters with enhanced chiral properties. © 2016 The Royal Society of Chemistry.

  5. Impact of protein and ligand impurities on ITC-derived protein-ligand thermodynamics.

    Science.gov (United States)

    Grüner, Stefan; Neeb, Manuel; Barandun, Luzi Jakob; Sielaff, Frank; Hohn, Christoph; Kojima, Shun; Steinmetzer, Torsten; Diederich, François; Klebe, Gerhard

    2014-09-01

    The thermodynamic characterization of protein-ligand interactions by isothermal titration calorimetry (ITC) is a powerful tool in drug design, giving valuable insight into the interaction driving forces. ITC is thought to require protein and ligand solutions of high quality, meaning both the absence of contaminants as well as accurately determined concentrations. Ligands synthesized to deviating purity and protein of different pureness were titrated by ITC. Data curation was attempted also considering information from analytical techniques to correct stoichiometry. We used trypsin and tRNA-guanine transglycosylase (TGT), together with high affinity ligands to investigate the effect of errors in protein concentration as well as the impact of ligand impurities on the apparent thermodynamics. We found that errors in protein concentration did not change the thermodynamic properties obtained significantly. However, most ligand impurities led to pronounced changes in binding enthalpy. If protein binding of the respective impurity is not expected, the actual ligand concentration was corrected for and the thus revised data compared to thermodynamic properties obtained with the respective pure ligand. Even in these cases, we observed differences in binding enthalpy of about 4kJ⋅mol(-1), which is considered significant. Our results indicate that ligand purity is the critical parameter to monitor if accurate thermodynamic data of a protein-ligand complex are to be recorded. Furthermore, artificially changing fitting parameters to obtain a sound interaction stoichiometry in the presence of uncharacterized ligand impurities may lead to thermodynamic parameters significantly deviating from the accurate thermodynamic signature. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Physical properties of metal–insulator–semiconductor structures based on n-GaAs with InAs quantum dots deposited onto the surface of an n-GaAs layer

    Energy Technology Data Exchange (ETDEWEB)

    Tikhov, S. V.; Gorshkov, O. N.; Koryazhkina, M. N., E-mail: mahavenok@mail.ru; Kasatkin, A. P.; Antonov, I. N.; Vihrova, O. V.; Morozov, A. I. [Lobachevsky State University of Nizhny Novgorod (NNSU) (Russian Federation)

    2016-12-15

    The properties of metal–insulator–semiconductor (MIS) structures based on n-GaAs in which silicon oxide and yttria-stabilized zirconia and hafnia are used as the insulator containing InAs quantum dots, which are embedded at the insulator/n-GaAs interface, are investigated. The structures manifest the resistive switching and synaptic behavior.

  7. Za přečtení stojí... Kateřina Tučková: Vyhnání Gerty Schnirch. Brno, Host 2009

    Czech Academy of Sciences Publication Activity Database

    Košnarová, Veronika

    2010-01-01

    Roč. 60, č. 5 (2010), s. 237-240 ISSN 0009-0786 Institutional research plan: CEZ:AV0Z90560517 Keywords : Czech literature * Tučková, Kateřina * interpretations Subject RIV: AJ - Letters, Mass-media, Audiovision

  8. Immobilisation of ligands by radio-derivatized polymers; Immobilisering av ligander med radioderiverte polymerer

    Energy Technology Data Exchange (ETDEWEB)

    Varga, J.M.; Fritsch, P.

    1995-01-30

    The invention relates to radio-derivatized polymers and a method of producing them by contacting non-polymerizable conjugands with radiolysable polymers in the presence of irradiation. The resulting radio-derivatized polymers can be further linked with ligand of organic or inorganic nature to immobilize such ligands. 2 figs., 5 tabs.

  9. A General Ligand Design for Gold Catalysis allowing Ligand-Directed Anti Nucleophilic Attack of Alkynes

    Science.gov (United States)

    Wang, Yanzhao; Wang, Zhixun; Li, Yuxue; Wu, Gongde; Cao, Zheng; Zhang, Liming

    2014-01-01

    Most homogenous gold catalyses demand ≥0.5 mol % catalyst loading. Due to the high cost of gold, these reactions are unlikely to be applicable in medium or large scale applications. Here we disclose a novel ligand design based on the privileged biphenyl-2-phosphine framework that offers a potentially general approach to dramatically lowering catalyst loading. In this design, an amide group at the 3’ position of the ligand framework directs and promotes nucleophilic attack at the ligand gold complex-activated alkyne, which is unprecedented in homogeneous gold catalysis considering the spatial challenge of using ligand to reach antiapproaching nucleophile in a linear P-Au-alkyne centroid structure. With such a ligand, the gold(I) complex becomes highly efficient in catalyzing acid addition to alkynes, with a turnover number up to 99,000. Density functional theory calculations support the role of the amide moiety in directing the attack of carboxylic acid via hydrogen bonding. PMID:24704803

  10. A new class of PN3-pincer ligands for metal–ligand cooperative catalysis

    KAUST Repository

    Li, Huaifeng

    2014-12-01

    Work on a new class of PN3-pincer ligands for metal-ligand cooperative catalysis is reviewed. While the field of the pyridine-based PN3-transition metal pincer complexes is still relatively young, many important applications of these complexes have already emerged. In several cases, the PN3-pincer complexes for metal-ligand cooperative catalysis result in significantly improved or unprecedented activities. The synthesis and coordination chemistry of PN3-pincer ligands are briefly summarized first to cover the synthetic routes for their preparation, followed by a focus review on their applications in catalysis. A specific emphasis is placed on the later section about the role of PN3-pincer ligands\\' dearomatization-rearomatization steps during the catalytic cycles. The mechanistic insights from density functional theory (DFT) calculations are also discussed.

  11. Effects of PPARγ ligands on vascular tone.

    Science.gov (United States)

    Salomone, Salvatore; Drago, Filippo

    2012-06-01

    Peroxisome Proliferator-Activated Receptor γ (PPARγ), originally described as a transcription factor for genes of carbohydrate and lipid metabolism, has been more recently studied in the context of cardiovascular pathophysiology. Here, we review the available data on PPARγ ligands as modulator of vascular tone. PPARγ ligands include: thiazolidinediones (used in the treatment of type 2 diabetes mellitus), glitazars (bind and activate both PPARγ and PPARα), and other experimental drugs (still in development) that exploit the chemistry of thiazolidinediones as a scaffold for PPARγ-independent pharmacological properties. In this review, we examine both short (mostly from in vitro data)- and long (mostly from in vivo data)-term effects of PPARγ ligands that extend from PPARγ-independent vascular effects to PPARγ-dependent gene expression. Because endothelium is a master regulator of vascular tone, we have attempted to differentiate between endothelium-dependent and endothelium-independent effects of PPARγ ligands. Based on available data, we conclude that PPARγ ligands appear to influence vascular tone in different experimental paradigms, most often in terms of vasodilatation (potentially increasing blood flow to some tissues). These effects on vascular tone, although potentially beneficial, must be weighed against specific cardiovascular warnings that may apply to some drugs, such as rosiglitazone.

  12. LIBRA: LIgand Binding site Recognition Application.

    Science.gov (United States)

    Hung, Le Viet; Caprari, Silvia; Bizai, Massimiliano; Toti, Daniele; Polticelli, Fabio

    2015-12-15

    In recent years, structural genomics and ab initio molecular modeling activities are leading to the availability of a large number of structural models of proteins whose biochemical function is not known. The aim of this study was the development of a novel software tool that, given a protein's structural model, predicts the presence and identity of active sites and/or ligand binding sites. The algorithm implemented by ligand binding site recognition application (LIBRA) is based on a graph theory approach to find the largest subset of similar residues between an input protein and a collection of known functional sites. The algorithm makes use of two predefined databases for active sites and ligand binding sites, respectively, derived from the Catalytic Site Atlas and the Protein Data Bank. Tests indicate that LIBRA is able to identify the correct binding/active site in 90% of the cases analyzed, 90% of which feature the identified site as ranking first. As far as ligand binding site recognition is concerned, LIBRA outperforms other structure-based ligand binding sites detection tools with which it has been compared. The application, developed in Java SE 7 with a Swing GUI embedding a JMol applet, can be run on any OS equipped with a suitable Java Virtual Machine (JVM), and is available at the following URL: http://www.computationalbiology.it/software/LIBRAv1.zip. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  13. Dockomatic - automated ligand creation and docking.

    Science.gov (United States)

    Bullock, Casey W; Jacob, Reed B; McDougal, Owen M; Hampikian, Greg; Andersen, Tim

    2010-11-08

    The application of computational modeling to rationally design drugs and characterize macro biomolecular receptors has proven increasingly useful due to the accessibility of computing clusters and clouds. AutoDock is a well-known and powerful software program used to model ligand to receptor binding interactions. In its current version, AutoDock requires significant amounts of user time to setup and run jobs, and collect results. This paper presents DockoMatic, a user friendly Graphical User Interface (GUI) application that eases and automates the creation and management of AutoDock jobs for high throughput screening of ligand to receptor interactions. DockoMatic allows the user to invoke and manage AutoDock jobs on a single computer or cluster, including jobs for evaluating secondary ligand interactions. It also automates the process of collecting, summarizing, and viewing results. In addition, DockoMatic automates creation of peptide ligand .pdb files from strings of single-letter amino acid abbreviations. DockoMatic significantly reduces the complexity of managing multiple AutoDock jobs by facilitating ligand and AutoDock job creation and management.

  14. Dockomatic - automated ligand creation and docking

    Directory of Open Access Journals (Sweden)

    Hampikian Greg

    2010-11-01

    Full Text Available Abstract Background The application of computational modeling to rationally design drugs and characterize macro biomolecular receptors has proven increasingly useful due to the accessibility of computing clusters and clouds. AutoDock is a well-known and powerful software program used to model ligand to receptor binding interactions. In its current version, AutoDock requires significant amounts of user time to setup and run jobs, and collect results. This paper presents DockoMatic, a user friendly Graphical User Interface (GUI application that eases and automates the creation and management of AutoDock jobs for high throughput screening of ligand to receptor interactions. Results DockoMatic allows the user to invoke and manage AutoDock jobs on a single computer or cluster, including jobs for evaluating secondary ligand interactions. It also automates the process of collecting, summarizing, and viewing results. In addition, DockoMatic automates creation of peptide ligand .pdb files from strings of single-letter amino acid abbreviations. Conclusions DockoMatic significantly reduces the complexity of managing multiple AutoDock jobs by facilitating ligand and AutoDock job creation and management.

  15. Chelating ligands for nanocrystals' surface functionalization.

    Science.gov (United States)

    Querner, Claudia; Reiss, Peter; Bleuse, Joël; Pron, Adam

    2004-09-22

    A new family of ligands for the surface functionalization of CdSe nanocrystals is proposed, namely alkyl or aryl derivatives of carbodithioic acids (R-C(S)SH). The main advantages of these new ligands are as follows: they nearly quantitatively exchange the initial surface ligands (TOPO) in very mild conditions; they significantly improve the resistance of nanocrystals against photooxidation because of their ability of strong chelate-type binding to metal atoms; their relatively simple preparation via Grignard intermediates facilitates the development of new bifunctional ligands containing, in addition to the anchoring carbodithioate group, a second function, which enables the grafting of molecules or macromolecules of interest on the nanocrystal surface. To give an example of this approach, we report, for the first time, the grafting of an electroactive oligomer from the polyaniline family-aniline tetramer-on CdSe nanocrystals after their functionalization with 4-formyldithiobenzoic acid. The grafting proceeds via a condensation reaction between the aldehyde group of the ligand and the terminal primary amine group of the tetramer. The resulting organic/inorganic hybrid exhibits complete extinction of the fluorescence of its constituents, indicating efficient charge or energy transfer between the organic and the inorganic semiconductors.

  16. Structural and optical characterization of InAs/GaSb type-II superlattices: Influence of the change in InAs and GaSb layer thicknesses for fixed InSb-like interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Arikan, Bulent, E-mail: bulentarikanx@gmail.com; Korkmaz, Melih; Aslan, Bulent; Serincan, Uğur

    2015-08-31

    In this article, we report on the molecular beam epitaxy growth and characterization of a 140 period InAs/GaSb type-II superlattice structure designed for mid infrared detection. Thickness of a period was systematically altered in each sample by changing the thickness of InAs (GaSb) layers from 9 to 7 monolayers (ML) for a fixed GaSb (InAs) layer at 9 ML (7 ML). The same InSb-like strain compensation interface was used for all samples. High resolution X-ray diffraction analysis, spectral responsivity and external quantum efficiency (QE) measurements were performed to express the effects of layer thickness variations on both structural and photodetector features. The decrease in the InAs thickness resulted in the increased mismatch from 0 to + 1626 ppm and the blue shift in the 50% cut-off wavelength (λ{sub c}) from 5.41 to 4.36 μm at 77 K. The additional decrease in GaSb thickness caused further increase in the mismatch up to + 1791 ppm. The steepness of the photoresponse at the absorption band edge was quantified and presented comparatively with different photodetector parameters and material properties for a complete picture. The highest optical response was obtained from sample having 8 ML InAs and 9 ML GaSb with λ{sub c} = 4.76 μm and QE = 23.7% at 4 μm. - Highlights: • Detailed growth conditions for InAs/GaSb SLs designed for infrared detection • Precisely engineering the λ{sub c} and the ∆a{sub ⊥}/a by controlling the SL layer thicknesses • InAs layer thickness changes are more effective than the GaSb on the λ{sub c} and ∆a{sub ⊥}/a.

  17. Effects of InAlAs strain reducing layer on the photoluminescence properties of InAs quantum dots embedded in InGaAs/GaAs quantum wells

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Lingmin, E-mail: konglm@qq.com [School of Marine Science and Technology, Zhejiang Ocean University, Zhoushan 316000 (China); Sun, Wei [SEM School of Electromechanical Engineering, Weifang Engineering Vocational College, Qingzhou 262500 (China); Feng, Zhe Chuan, E-mail: zcfeng@nut.edu.tw [Institute of Photonics and Optoelectronics, Department of Electrical Engineering, and Center for Emerging Material and Advanced Devices, National Taiwan University, Taipei 106-17, Taiwan (China); Xie, Sheng [School of Electronic and Information Engineering, Tianjin University, Tianjin 300072 (China); Zhou, Yunqing; Wang, Rui; Zhang, Cunxi; Zong, Zhaocun; Wang, Hongxia; Qiao, Qian [Department of Physics, Zhejiang Ocean University, Zhoushan 316000 (China); Wu, Zhengyun [Department of Physics, Xiamen University, Xiamen 361005 China (China)

    2014-07-01

    Two kinds of self-assembled quantum dots (QDs) embedded within InGaAs/GaAs quantum wells were grown by molecular beam epitaxy: one was capped with an InAlAs strain reducing (SR) layer, while the other was not. Their emission dynamics was investigated by time-resolved and temperature dependent (TD) photoluminescence (PL) measurements. A significant redshift can be observed in the emission peak position of InAs QDs with thin InAlAs SR cap layer, which results from SR effects. Different behaviors of the integrated PL intensity for the samples with or without InAlAs layer may be ascribed to the reduced carrier transition at higher temperature for the higher energy barrier of the InAlAs layer, and the TD mode of carrier migration. The PL decay time of quantum dots grown with InAlAs layer was much longer than that without the layer, which implies that the InAlAs layer with higher energy barrier may enhance the quantum restriction of carriers in InAs QDs. These observations are discussed from the viewpoint of strain compensation and potential barrier variation with SR layers. Our experiments also demonstrate that the main mode of carrier migration is quantum tunneling effect at lower temperature, while it is quantum transition at higher temperature. The results demonstrate the importance of InAlAs SR layer for the optical quality of InAs QDs. - Highlights: • InAs quantum dots (QDs) were grown on GaAs. • A thin InAlAs layer was grown on InAs QDs. • Temperature dependent photoluminescence (PL) and time-resolved PL were carried out. • Both a redshift and a double exponential decay of PL emission were generated by the InAlAs layer.

  18. Ligand identification using electron-density map correlations

    International Nuclear Information System (INIS)

    Terwilliger, Thomas C.; Adams, Paul D.; Moriarty, Nigel W.; Cohn, Judith D.

    2007-01-01

    An automated ligand-fitting procedure is applied to (F o − F c )exp(iϕ c ) difference density for 200 commonly found ligands from macromolecular structures in the Protein Data Bank to identify ligands from density maps. A procedure for the identification of ligands bound in crystal structures of macromolecules is described. Two characteristics of the density corresponding to a ligand are used in the identification procedure. One is the correlation of the ligand density with each of a set of test ligands after optimization of the fit of that ligand to the density. The other is the correlation of a fingerprint of the density with the fingerprint of model density for each possible ligand. The fingerprints consist of an ordered list of correlations of each the test ligands with the density. The two characteristics are scored using a Z-score approach in which the correlations are normalized to the mean and standard deviation of correlations found for a variety of mismatched ligand-density pairs, so that the Z scores are related to the probability of observing a particular value of the correlation by chance. The procedure was tested with a set of 200 of the most commonly found ligands in the Protein Data Bank, collectively representing 57% of all ligands in the Protein Data Bank. Using a combination of these two characteristics of ligand density, ranked lists of ligand identifications were made for representative (F o − F c )exp(iϕ c ) difference density from entries in the Protein Data Bank. In 48% of the 200 cases, the correct ligand was at the top of the ranked list of ligands. This approach may be useful in identification of unknown ligands in new macromolecular structures as well as in the identification of which ligands in a mixture have bound to a macromolecule

  19. Characteristic molecular vibrations of adenosine receptor ligands.

    Science.gov (United States)

    Chee, Hyun Keun; Yang, Jin-San; Joung, Je-Gun; Zhang, Byoung-Tak; Oh, S June

    2015-02-13

    Although the regulation of membrane receptor activation is known to be crucial for molecular signal transduction, the molecular mechanism underlying receptor activation is not fully elucidated. Here we study the physicochemical nature of membrane receptor behavior by investigating the characteristic molecular vibrations of receptor ligands using computational chemistry and informatics methods. By using information gain, t-tests, and support vector machines, we have identified highly informative features of adenosine receptor (AdoR) ligand and corresponding functional amino acid residues such as Asn (6.55) of AdoR that has informative significance and is indispensable for ligand recognition of AdoRs. These findings may provide new perspectives and insights into the fundamental mechanism of class A G protein-coupled receptor activation. Copyright © 2015 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.

  20. Effects of PPARγ Ligands on Leukemia

    Directory of Open Access Journals (Sweden)

    Yoko Tabe

    2012-01-01

    Full Text Available Peroxisome proliferator-activated receptors (PPARs and retinoic acid receptors (RARs, members of the nuclear receptor superfamily, are transcription factors that regulate a variety of important cellular functions. PPARs form heterodimers retinoid X receptor (RXR, an obligate heterodimeric partner for other nuclear receptors. Several novel links between retinoid metabolism and PPAR responses have been identified, and activation of PPAR/RXR expression has been shown to increase response to retinoids. PPARγ has emerged as a key regulator of cell growth and survival, whose activity is modulated by a number of synthetic and natural ligands. While clinical trials in cancer patients with thiazolidinediones (TZD have been disappointing, novel structurally different PPARγ ligands, including triterpenoids, have entered clinical arena as therapeutic agents for epithelial and hematopoietic malignancies. Here we shall review the antitumor advances of PPARγ, alone and in combination with RARα ligands in control of cell proliferation, differentiation, and apoptosis and their potential therapeutic applications in hematological malignancies.

  1. Structural and optical properties of silicon layers with InSb and InAs nanocrystals formed by ion-beam synthesis

    Energy Technology Data Exchange (ETDEWEB)

    Komarov, F.; Vlasukova, L.; Greben, M.; Milchanin, O. [Belarusian State University, Independence Ave. 4, 220030 Minsk (Belarus); Zuk, J., E-mail: jotzet@hektor.umcs.lublin.pl [Maria Curie-Skłodowska University, Pl. M. Curie-Skłodowskiej 1, 20-031 Lublin (Poland); Wesch, W.; Wendler, E. [Institut für Festkörperphysik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, D-07743 Jena (Germany); Togambaeva, A. [Al-Farabi Kazakh National University, 71 Al-Farabi Ave., 050040 Almaty (Kazakhstan)

    2013-07-15

    We have studied the formation of InSb and InAs precipitates with sizes of several nanometers in Si and SiO{sub 2}/Si by means of implantation of (Sb + In) or (As + In) ions with energies from 170 to 350 keV and fluencies from 2.8 to 3.5 × 10{sup 16} cm{sup −2} at 500 °C and subsequent annealing at 1050–1100 °C for 3–30 min. RBS, TEM/TED, RS and PL techniques were employed to characterize the implanted layers. A broad band in the region of 1.2–1.6 μm has been registered in the low-temperature PL spectra of both (Sb + In) and (As + In) implanted and annealed silicon crystals. It was shown that structural and optical properties of oxidized silicon crystals strongly depend on type of implanted species in silicon crystals.

  2. Surface Brillouin scattering measurement of the elastic constants of single crystal InAs0.91Sb0.09

    International Nuclear Information System (INIS)

    Kotane, L M; Comins, J D; Every, A G; Botha, J R

    2011-01-01

    Surface Brillouin scattering of light has been used to measure the angular dependence of the Rayleigh surface acoustic wave (SAW), pseudo surface acoustic wave (PSAW) and longitudinal lateral wave (LLW) speeds in a (100)-oriented single crystal of the ternary semiconductor alloy InAs 0.91 Sb 0.09 . The wave speed measurements have been used to determine the room temperature values of the elastic constants C 11 , C 12 and C 44 of the alloy. A simple and robust fitting procedure has been implemented for recovering the elastic constants, in which the merit function is constructed from explicit secular functions that determine the surface and lateral wave speeds in the [001] and [011] crystallographic directions. In the fitting, relatively larger weighting factors have been assigned to the SAW and PSAW data because of the greater precision with which the surface modes can be measured as compared with the lateral wave.

  3. Valence Band Structure of InAs1-xBix and InSb1-xBix Alloy Semiconductors Calculated Using Valence Band Anticrossing Model

    Directory of Open Access Journals (Sweden)

    D. P. Samajdar

    2014-01-01

    Full Text Available The valence band anticrossing model has been used to calculate the heavy/light hole and spin-orbit split-off energies in InAs1-xBix and InSb1-xBix alloy systems. It is found that both the heavy/light hole, and spin-orbit split E+ levels move upwards in energy with an increase in Bi content in the alloy, whereas the split E− energy for the holes shows a reverse trend. The model is also used to calculate the reduction of band gap energy with an increase in Bi mole fraction. The calculated values of band gap variation agree well with the available experimental data.

  4. Telecommunication Wavelength-Band Single-Photon Emission from Single Large InAs Quantum Dots Nucleated on Low-Density Seed Quantum Dots.

    Science.gov (United States)

    Chen, Ze-Sheng; Ma, Ben; Shang, Xiang-Jun; He, Yu; Zhang, Li-Chun; Ni, Hai-Qiao; Wang, Jin-Liang; Niu, Zhi-Chuan

    2016-12-01

    Single-photon emission in the telecommunication wavelength band is realized with self-assembled strain-coupled bilayer InAs quantum dots (QDs) embedded in a planar microcavity on GaAs substrate. Low-density large QDs in the upper layer active for ~1.3 μm emission are fabricated by precisely controlling the indium deposition amount and applying a gradient indium flux in both QD layers. Time-resolved photoluminescence (PL) intensity suggested that the radiative lifetime of their exciton emission is 1.5~1.6 ns. The second-order correlation function of g (2)(0) < 0.5 which demonstrates a pure single-photon emission.

  5. Ligand Exchange and 1H NMR Quantification of Single- and Mixed-Moiety Thiolated Ligand Shells on Gold Nanoparticles.

    Science.gov (United States)

    Smith, Ashley M; Millstone, Jill E

    2017-01-01

    The use of nanoparticles in biomedicine critically depends on their surface chemistry. For metal nanoparticles, a common way to tune this surface chemistry is through mass action ligand exchange, where ligand exchange can be used to expand the functionality of the resulting nanoparticle conjugates. Specifically, the quantity, identity, and arrangement of the molecules in the resulting ligand shell each can be tuned significantly. Here, we describe methods to exchange and quantify thiolated and non-thiolated ligands on gold nanoparticle surfaces. Importantly, these strategies allow the quantification of multiple ligand types within a single ligand shell, simultaneously providing ligand composition and ligand density information. These results are crucial for both designing and assigning structure-function relationships in bio-functionalized nanoparticles, and these methods can be applied to a broad range of nanoparticle cores and ligand types including peptides, small molecule drugs, and oligonucleotides.

  6. A2AR Binding Kinetics in the Ligand Depletion Regime.

    Science.gov (United States)

    McNeely, Patrick M; Naranjo, Andrea N; Forsten-Williams, Kimberly; Robinson, Anne Skaja

    2017-02-01

    Ligand binding plays a fundamental role in stimulating the downstream signaling of membrane receptors. Here, ligand-binding kinetics of the full-length human adenosine A 2A receptor (A 2A R) reconstituted in detergent micelles were measured using a fluorescently labeled ligand via fluorescence anisotropy. Importantly, to optimize the signal-to-noise ratio, these experiments were conducted in the ligand depletion regime. In the ligand depletion regime, the assumptions used to determine analytical solutions for one-site binding models for either one or two ligands in competition are no longer valid. We therefore implemented a numerical solution approach to analyze kinetic binding data as experimental conditions approach the ligand depletion regime. By comparing the results from the numerical and the analytical solutions, we highlight the ligand-receptor ratios at which the analytical solution begins to lose predictive accuracy. Using the numerical solution approach, we determined the kinetic rate constants of the fluorescent ligand, FITC-APEC, and those for three unlabeled ligands using competitive association experiments. The association and dissociation rate constants of the unlabeled ligands determined from the competitive association experiments were then independently validated using competitive dissociation data. Based on this study, a numerical solution is recommended to determine kinetic ligand-binding parameters for experiments conducted in the ligand-depletion regime.

  7. CHELATING LIGANDS: ENHANCERS OF QUALITY AND PURITY ...

    African Journals Online (AJOL)

    Nwokem et al.

    ABSTRACT. The quality of biogas depends largely on the percentage of methane and hydrogen sulphide gas present. High concentration of hydrogen sulphide results in low quality biogas. This work employed the use of chelating ligands in scrubbing hydrogen sulphide gas while improving the yield of methane gas.

  8. Ligand iron catalysts for selective hydrogenation

    Science.gov (United States)

    Casey, Charles P.; Guan, Hairong

    2010-11-16

    Disclosed are iron ligand catalysts for selective hydrogenation of aldehydes, ketones and imines. A catalyst such as dicarbonyl iron hydride hydroxycyclopentadiene) complex uses the OH on the five member ring and hydrogen linked to the iron to facilitate hydrogenation reactions, particularly in the presence of hydrogen gas.

  9. Versatile phosphite ligands based on silsesquioxane backbones

    NARCIS (Netherlands)

    van der Vlugt, JI; Ackerstaff, J; Dijkstra, TW; Mills, AM; Kooijman, H; Spek, AL; Meetsma, A; Abbenhuis, HCL; Vogt, D

    Silsesquioxanes are employed as ligand backbones for the synthesis of novel phosphite compounds with 3,3'-5,5'-tetrakis(tert-butyl)-2,2'-di-oxa-1,1'-biphenyl substituents. Both mono- and bidentate phosphites are prepared in good yields. Two types of silsesquioxanes are employed as starting

  10. Constitutive and ligand-induced TCR degradation

    DEFF Research Database (Denmark)

    von Essen, Marina; Bonefeld, Charlotte Menné; Siersma, Volkert

    2004-01-01

    divergent models for TCR down-regulation and degradation have been suggested. The aims of this study were to determine the rate constants for constitutive and ligand-induced TCR degradation and to determine whether the TCR subunits segregate or are processed as an intact unit during TCR down...

  11. Ligand based pharmacophore modelling of anticancer histone ...

    African Journals Online (AJOL)

    like myocardium damage and bone marrow depression even leading to cell death have been observed in the treatment of caner cells using HDAC inhibitors. The discovery and development of type-specific HDAC inhibitors is of both research and clinical interests. Ligand based pharmacophore modelling is playing a key ...

  12. Ligand Exchange Kinetics of Environmentally Relevant Metals

    Energy Technology Data Exchange (ETDEWEB)

    Panasci, Adele Frances [Univ. of California, Davis, CA (United States)

    2014-07-15

    The interactions of ground water with minerals and contaminants are of broad interest for geochemists but are not well understood. Experiments on the molecular scale can determine reaction parameters (i.e. rates of ligand exchange, activation entropy, activation entropy, and activation volume) that can be used in computations to gain insight into reactions that occur in natural groundwaters. Experiments to determine the rate of isotopic ligand exchange for three environmentally relevant metals, rhodium (Rh), iron (Fe), and neptunium (Np), are described. Many environmental transformations of metals (e.g. reduction) in soil occur at trivalent centers, Fe(III) in particular. Contaminant ions absorb to mineral surfaces via ligand exchange, and the reversal of this reaction can be dangerous, releasing contaminants into the environment. Ferric iron is difficult to study spectroscopically because most of its complexes are paramagnetic and are generally reactive toward ligand exchange; therefore, Rh(III), which is diamagnetic and less reactive, was used to study substitution reactions that are analogous to those that occur on mineral oxide surfaces. Studies on both Np(V) and Np(VI) are important in their own right, as 237Np is a radioactive transuranic element with a half-life of 2 million years.

  13. Dynamic Ligand Based Pharmacophore Modeling and Virtual ...

    Indian Academy of Sciences (India)

    user

    ChEMBL-HIV https://www.ebi.ac.uk/chembl/index.php/assay/results (ChEMBL Bioassay was searched with the key word “Human. Immunodefficiency virus”, display bioactivity option was chosen and then “Download All Bioactivity Data” was ... Ligand based pharmacophore models generated from the crystal structure and.

  14. Mixed-ligand binuclear copper(II)

    Indian Academy of Sciences (India)

    A new mixed-ligand binuclear copper(II) complex [Cu(MS)(bpy)]2.(ClO4)2, built of 5-methylsalicylaldehyde and 2,2'-bipyridyl has been synthesized and characterized by using elemental analysis, IR and UV-Vis spectroscopy. Crystal structure of the complex shows that copper(II) ion lies in a square pyramidal coordination ...

  15. A versatile dinucleating ligand containing sulfonamide groups

    DEFF Research Database (Denmark)

    Sundberg, Jonas; Witt, Hannes; Cameron, Lisa

    2014-01-01

    Copper, iron, and gallium coordination chemistries of the new pentadentate bis-sulfonamide ligand 2,6-bis(N-2-pyridylmethylsulfonamido)-4-methylphenol (psmpH3) were investigated. PsmpH3 is capable of varying degrees of deprotonation, and notably, complexes containing the fully trideprotonated...

  16. Amidinate Ligands in Zinc coordination sphere

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 6. Amidinate Ligands in Zinc coordination sphere: Synthesis and structural diversity. SRINIVAS ANGA INDRANI BANERJEE TARUN K PANDA. Regular Article Volume 128 Issue 6 June 2016 pp ... Keywords. Zinc; carbodiimides; amidinate; alkyl migration.

  17. Simple tertiary phosphines to hexaphosphane ligands: Syntheses ...

    Indian Academy of Sciences (India)

    In this context, we have developed new synthetic methodologies for making unusual inorganic ring systems containing trivalent phosphorus centres, novel phosphorus-based multidentate and hybrid ligands and explored their rich transition metal chemistry and catalytic applications. We have also fine tuned a few existing ...

  18. Engineering bacterial surface displayed human norovirus capsid proteins: A novel system to explore interaction between norovirus and ligands

    Directory of Open Access Journals (Sweden)

    Mengya eNiu

    2015-12-01

    Full Text Available Human noroviruses (HuNoVs are major contributors to acute nonbacterial gastroenteritis outbreaks. Many aspects of HuNoVs are poorly understood due to both the current inability to culture HuNoVs, and the lack of efficient small animal models. Surrogates for HuNoVs, such as recombinant viral like particles (VLPs expressed in eukaryotic system or P particles expressed in prokaryotic system, have been used for studies in immunology and interaction between the virus and its receptors. However, it is difficult to use VLPs or P particles to collect or isolate potential ligands binding to these recombinant capsid proteins. In this study, a new strategy was used to collect HuNoVs binding ligands through the use of ice nucleation protein (INP to display recombinant capsid proteins of HuNoVs on bacterial surfaces. The viral protein-ligand complex could be easily separated by a low speed centrifugation step. This system was also used to explore interaction between recombinant capsid proteins of HuNoVs and their receptors. In this system, the VP1 capsid encoding gene (ORF2 and the protruding domain (P domain encoding gene (3’ terminal fragment of ORF2 of HuNoVs GI.1 and GII.4 were fused with 5’ terminal fragment of ice nucleation protein encoding gene (inaQn. The results demonstrated that the recombinant VP1 and P domains of HuNoVs were expressed and anchored on the surface of Escherichia coli BL21 cells after the bacteria were transformed with the corresponding plasmids. Both cell surface displayed VP1 and P domains could be recognized by HuNoVs specific antibodies and interact with the viral histo-blood group antigens receptors. In both cases, displayed P domains had better binding abilities than VP1. This new strategy of using displayed HuNoVs capsid proteins on the bacterial surface could be utilized to separate HuNoVs binding components from complex samples, to investigate interaction between the virus and its receptors, as well as to develop an

  19. Ammonia formation by metal-ligand cooperative hydrogenolysis of a nitrido ligand

    Science.gov (United States)

    Askevold, Bjorn; Nieto, Jorge Torres; Tussupbayev, Samat; Diefenbach, Martin; Herdtweck, Eberhardt; Holthausen, Max C.; Schneider, Sven

    2011-07-01

    Bioinspired hydrogenation of N2 to ammonia at ambient conditions by stepwise nitrogen protonation/reduction with metal complexes in solution has experienced remarkable progress. In contrast, the highly desirable direct hydrogenation with H2 remains difficult. In analogy to the heterogeneously catalysed Haber-Bosch process, such a reaction is conceivable via metal-centred N2 splitting and unprecedented hydrogenolysis of the nitrido ligands to ammonia. We report the synthesis of a ruthenium(IV) nitrido complex. The high nucleophilicity of the nitrido ligand is demonstrated by unusual N-C coupling with π-acidic CO. Furthermore, the terminal nitrido ligand undergoes facile hydrogenolysis with H2 at ambient conditions to produce ammonia in high yield. Kinetic and quantum chemical examinations of this reaction suggest cooperative behaviour of a phosphorus-nitrogen-phosphorus pincer ligand in rate-determining heterolytic hydrogen splitting.

  20. Role of Lanthanide-Ligand bonding in the magnetization relaxation ...

    Indian Academy of Sciences (India)

    Ligand bonding. Our calculations transpire comparatively improved Single-Ion Magnet (SIM) behaviour for carbene analogues due to the more axially compressed trigonal prismatic ligand environment. Furthermore, our detailed Mulliken charge, ...

  1. Substrate coated with receptor and labelled ligand for assays

    International Nuclear Information System (INIS)

    1980-01-01

    Improvements in the procedures for assaying ligands are described. The assay consists of a polystyrene tube on which receptors are present for both the ligand to be assayed and a radioactively labelled form of the ligand. The receptors on the bottom portion of the tube are also coated with labelled ligands, thus eliminating the necessity for separate addition of the labelled ligand and sample during an assay. Examples of ligands to which this method is applicable include polypeptides, nucleotides, nucleosides and proteins. Specific examples are given in which the ligand to be assayed is digoxin, the labelled form of the ligand is 3-0-succinyl digoxyigenin tyrosine ( 125 I) and the receptor is digoxin antibody. (U.K.)

  2. Ligand-Mediated Coating of Liposomes with Human Serum Albumin.

    Science.gov (United States)

    Sato, Hikari; Nakhaei, Elnaz; Kawano, Takahito; Murata, Masaharu; Kishimura, Akihiro; Mori, Takeshi; Katayama, Yoshiki

    2018-02-13

    Coating liposome surfaces with human serum albumin (HSA) can improve the colloidal stability and prevent opsonization. HSA coating via specific binding with alkyl ligands is promising because although the ligand-mediated coating is relatively stable it can spontaneously exchange with fresh HSA. However, to achieve surface coating with HSA, multiple hydrophobic ligands must be exposed to an aqueous medium prior to binding with HSA. This presents a challenge, as hydrophobic ligands tend to be buried in the liposomal membrane. Here we present the first HSA modification of liposome surfaces via alkyl ligands. We found that a relatively short alkyl ligand, or a long alkyl ligand with a terminal carboxylate, could be exposed on the liposome surface without causing aggregation of the liposomes and these ligands could subsequently bind HSA. The resulting HSA-coated liposomes were as inert as conventional PEGylated liposomes in terms of macrophage recognition.

  3. Quantum.Ligand.Dock: protein-ligand docking with quantum entanglement refinement on a GPU system.

    Science.gov (United States)

    Kantardjiev, Alexander A

    2012-07-01

    Quantum.Ligand.Dock (protein-ligand docking with graphic processing unit (GPU) quantum entanglement refinement on a GPU system) is an original modern method for in silico prediction of protein-ligand interactions via high-performance docking code. The main flavour of our approach is a combination of fast search with a special account for overlooked physical interactions. On the one hand, we take care of self-consistency and proton equilibria mutual effects of docking partners. On the other hand, Quantum.Ligand.Dock is the the only docking server offering such a subtle supplement to protein docking algorithms as quantum entanglement contributions. The motivation for development and proposition of the method to the community hinges upon two arguments-the fundamental importance of quantum entanglement contribution in molecular interaction and the realistic possibility to implement it by the availability of supercomputing power. The implementation of sophisticated quantum methods is made possible by parallelization at several bottlenecks on a GPU supercomputer. The high-performance implementation will be of use for large-scale virtual screening projects, structural bioinformatics, systems biology and fundamental research in understanding protein-ligand recognition. The design of the interface is focused on feasibility and ease of use. Protein and ligand molecule structures are supposed to be submitted as atomic coordinate files in PDB format. A customization section is offered for addition of user-specified charges, extra ionogenic groups with intrinsic pK(a) values or fixed ions. Final predicted complexes are ranked according to obtained scores and provided in PDB format as well as interactive visualization in a molecular viewer. Quantum.Ligand.Dock server can be accessed at http://87.116.85.141/LigandDock.html.

  4. Quantum.Ligand.Dock: protein–ligand docking with quantum entanglement refinement on a GPU system

    Science.gov (United States)

    Kantardjiev, Alexander A.

    2012-01-01

    Quantum.Ligand.Dock (protein–ligand docking with graphic processing unit (GPU) quantum entanglement refinement on a GPU system) is an original modern method for in silico prediction of protein–ligand interactions via high-performance docking code. The main flavour of our approach is a combination of fast search with a special account for overlooked physical interactions. On the one hand, we take care of self-consistency and proton equilibria mutual effects of docking partners. On the other hand, Quantum.Ligand.Dock is the the only docking server offering such a subtle supplement to protein docking algorithms as quantum entanglement contributions. The motivation for development and proposition of the method to the community hinges upon two arguments—the fundamental importance of quantum entanglement contribution in molecular interaction and the realistic possibility to implement it by the availability of supercomputing power. The implementation of sophisticated quantum methods is made possible by parallelization at several bottlenecks on a GPU supercomputer. The high-performance implementation will be of use for large-scale virtual screening projects, structural bioinformatics, systems biology and fundamental research in understanding protein–ligand recognition. The design of the interface is focused on feasibility and ease of use. Protein and ligand molecule structures are supposed to be submitted as atomic coordinate files in PDB format. A customization section is offered for addition of user-specified charges, extra ionogenic groups with intrinsic pKa values or fixed ions. Final predicted complexes are ranked according to obtained scores and provided in PDB format as well as interactive visualization in a molecular viewer. Quantum.Ligand.Dock server can be accessed at http://87.116.85.141/LigandDock.html. PMID:22669908

  5. Characterization of Ligand Shell for Mixed-Ligand Coated Gold Nanoparticles.

    Science.gov (United States)

    Ong, Quy; Luo, Zhi; Stellacci, Francesco

    2017-08-15

    Gold nanoparticles owe a large number of their properties to their ligand shell. Indeed, many researchers routinely use mixtures of ligand molecules for their nanoparticles to impart complex property sets. It has been shown that the morphology of ligand shells (e.g., Janus, random, stripelike) leads to specific properties. Examples include wettability, solubility, protein nonspecific adsorption, cell penetration, catalysis, and cation-capturing abilities. Yet, it remains a great challenge to evaluate such morphologies in even the most fundamental terms such as dimension and shape. In this Account, we review recent progress in characterization techniques applicable to gold nanoparticles with ligand shells composed of mixed ligands. We divide the characterization into three major categories, namely, microscopy, spectroscopy, and simulation. In microscopy, we review progresses in scanning tunneling microscopy (STM), atomic force microscopy (AFM), and scanning/transmission electron microscopy. In spectroscopy, we mainly highlight recent achievements in nuclear magnetic resonance (NMR), mass spectrometry (MS), small angle neutron scattering (SANS), electron spin resonance (EPR), and adsorption based spectroscopies. In simulation, we point out the latest results in understanding thermodynamic stability of ligand shell morphology and emphasize the role of computer simulation for helping interpretation of experimental data. We conclude with a perspective of future development.

  6. GLIDA: GPCR-ligand database for chemical genomic drug discovery

    OpenAIRE

    Okuno, Yasushi; Yang, Jiyoon; Taneishi, Kei; Yabuuchi, Hiroaki; Tsujimoto, Gozoh

    2005-01-01

    G-protein coupled receptors (GPCRs) represent one of the most important families of drug targets in pharmaceutical development. GPCR-LIgand DAtabase (GLIDA) is a novel public GPCR-related chemical genomic database that is primarily focused on the correlation of information between GPCRs and their ligands. It provides correlation data between GPCRs and their ligands, along with chemical information on the ligands, as well as access information to the various web databases regarding GPCRs. Thes...

  7. AutoSite: an automated approach for pseudo-ligands prediction—from ligand-binding sites identification to predicting key ligand atoms

    Science.gov (United States)

    Ravindranath, Pradeep Anand; Sanner, Michel F.

    2016-01-01

    Motivation: The identification of ligand-binding sites from a protein structure facilitates computational drug design and optimization, and protein function assignment. We introduce AutoSite: an efficient software tool for identifying ligand-binding sites and predicting pseudo ligand corresponding to each binding site identified. Binding sites are reported as clusters of 3D points called fills in which every point is labelled as hydrophobic or as hydrogen bond donor or acceptor. From these fills AutoSite derives feature points: a set of putative positions of hydrophobic-, and hydrogen-bond forming ligand atoms. Results: We show that AutoSite identifies ligand-binding sites with higher accuracy than other leading methods, and produces fills that better matches the ligand shape and properties, than the fills obtained with a software program with similar capabilities, AutoLigand. In addition, we demonstrate that for the Astex Diverse Set, the feature points identify 79% of hydrophobic ligand atoms, and 81% and 62% of the hydrogen acceptor and donor hydrogen ligand atoms interacting with the receptor, and predict 81.2% of water molecules mediating interactions between ligand and receptor. Finally, we illustrate potential uses of the predicted feature points in the context of lead optimization in drug discovery projects. Availability and Implementation: http://adfr.scripps.edu/AutoDockFR/autosite.html Contact: sanner@scripps.edu Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27354702

  8. Integrating structural and mutagenesis data to elucidate GPCR ligand binding

    DEFF Research Database (Denmark)

    Munk, Christian; Harpsøe, Kasper; Hauser, Alexander S

    2016-01-01

    G protein-coupled receptors (GPCRs) represent the largest family of human membrane proteins, as well as drug targets. A recent boom in GPCR structural biology has provided detailed images of receptor ligand binding sites and interactions on the molecular level. An ever-increasing number of ligands...... elucidate new GPCR ligand binding sites, and ultimately design drugs with tailored pharmacological activity....

  9. New pinene-derived pyridines as bidentate chiral ligands

    Czech Academy of Sciences Publication Activity Database

    Malkov, A. V.; Stewart-Liddon, A.; Teplý, Filip; Kobr, L.; Muir, K. W.; Haigh, D.; Kočovský, P.

    2008-01-01

    Roč. 64, č. 18 (2008), s. 4011-4025 ISSN 0040-4020 Institutional research plan: CEZ:AV0Z40550506 Keywords : chiral ligands * transition metal catalysis * asymmetric catalysis * pyridine ligands * oxazoline ligands Subject RIV: CC - Organic Chemistry Impact factor: 2.897, year: 2008

  10. Study of the spectroscopic characteristics of methyl (ligand ...

    Indian Academy of Sciences (India)

    TECS

    Abstract. Spectroscopic characterization (IR, NMR and electronic spectra) of methyl (ligand) coba- loxime was done, where ligand = pyrazole, dimethyl pyrazole, alanine and alanine methyl ester. The fre- quency changes in the IR spectra and shifts in the NMR were explained on the basis of basicity of the ligand, steric ...

  11. Equilibrium and kinetic studies on ligand substitution reactions of ...

    Indian Academy of Sciences (India)

    Unknown

    The rate constants and equilibrium constants are correlated to the hardness and softness of the ligands and the Co(III) of cobaloxime. Keywords. Alkylcobaloximes; ligand substitution reactions; hard and soft ligands. 1. Introduction. B12-based enzymes are among the few cofactors known till now contain a metal–carbon.

  12. Design and use of conditional MHC class I ligands

    NARCIS (Netherlands)

    Toebes, Mireille; Coccoris, Miriam; Bins, Adriaan; Rodenko, Boris; Gomez, Raquel; Nieuwkoop, Nella J.; van de Kasteele, Willeke; Rimmelzwaan, Guus F.; Haanen, John B. A. G.; Ovaa, Huib; Schumacher, Ton N. M.

    2006-01-01

    Major histocompatibility complex (MHC) class I molecules associate with a variety of peptide ligands during biosynthesis and present these ligands on the cell surface for recognition by cytotoxic T cells. We have designed conditional MHC ligands that form stable complexes with MHC molecules but

  13. Hydrogen exchange and ligand binding: Ligand-dependent and ligand-independent protection in the Src SH3 domain

    OpenAIRE

    Wildes, David; Marqusee, Susan

    2005-01-01

    Amide hydrogen-deuterium exchange has proven to be a powerful tool for detecting and characterizing high-energy conformations in protein ensembles. Since interactions with ligands can modulate these high-energy conformations, hydrogen exchange appears to be an ideal experimental probe of the physical mechanisms underlying processes like allosteric regulation. The chemical mechanism of hydrogen exchange, however, can complicate such studies. Here, we examine hydrogen exchange rates in a simple...

  14. InAs quantum dot growth on Al{sub x}Ga{sub 1−x}As by metalorganic vapor phase epitaxy for intermediate band solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Jakomin, R., E-mail: robertojakomin@xerem.ufrj.br [Campus de Xerém, Universidade Federal do Rio de Janeiro, UFRJ, Duque de Caxias-RJ (Brazil); Campus de Xerém, Universidade Federal do Rio de Janeiro, UFRJ, Duque de Caxias-RJ (Brazil); Kawabata, R. M. S.; Souza, P. L. [Instituto Nacional de Ciência e Tecnologia de Nanodispositivos Semicondutoires–DISSE–PUC-Rio, RJ (Brazil); Pontificia Universidade Católica do Rio de Janeiro, Marques de São Vicente 225, Rio de Janeiro, 22452-900 RJ (Brazil); Mourão, R. T.; Pires, M. P. [Instituto Nacional de Ciência e Tecnologia de Nanodispositivos Semicondutoires–DISSE–PUC-Rio, RJ (Brazil); Instituto de Física, Universidade Federal do Rio de Janeiro, UFRJ, Rio de Janeiro-RJ (Brazil); Micha, D. N. [Instituto Nacional de Ciência e Tecnologia de Nanodispositivos Semicondutoires–DISSE–PUC-Rio, RJ (Brazil); Instituto de Física, Universidade Federal do Rio de Janeiro, UFRJ, Rio de Janeiro-RJ (Brazil); Coordenação de Licenciatura em Física, CEFET/RJ, Petrópolis-RJ (Brazil); Xie, H.; Fischer, A. M.; Ponce, F. A. [Department of Physics, Arizona State University, Tempe, Arizona 85287-1504 (United States)

    2014-09-07

    InAs quantum dot multilayers have been grown using Al{sub x}Ga{sub 1−x}As spacers with dimensions and compositions near the theoretical values for optimized efficiencies in intermediate band photovoltaic cells. Using an aluminium composition of x = 0.3 and InAs dot vertical dimensions of 5 nm, transitions to an intermediate band with energy close to the ideal theoretical value have been obtained. Optimum size uniformity and density have been achieved by capping the quantum dots with GaAs following the indium-flush method. This approach has also resulted in minimization of crystalline defects in the epilayer structure.

  15. A ligand's view of target similarity

    DEFF Research Database (Denmark)

    Garland, Stephen L; Gloriam, David E

    2011-01-01

    -finding and, potentially, to produce ligands for previously intractable receptors. Sequence motifs correlated with ligands can be applied in the design of target-specific focused libraries that are both efficient and cost-effective and should provide increased hit-rates over diversity screening. Furthermore...... shows with several examples how focusing on the binding site(s) has a clear advantage when it comes to establishing sequence-correlated pharmacological profiles. By organizing and comparing sequence and structural data it is possible to "borrow" SAR from similar targets to increase the speed of lead......, in the optimization phase, the binding motif approach offers the possibility to identify quickly the most likely off-target candidates to be chosen for selectivity screening, as well as potentially characterizing those pockets which may best be exploited for improved selectivity....

  16. Targeting Selectins and Their Ligands in Cancer

    Directory of Open Access Journals (Sweden)

    Alessandro eNatoni

    2016-04-01

    Full Text Available Aberrant glycosylation is a hallmark of cancer cells with increased evidence pointing to a role in tumor progression. In particular, aberrant sialylation of glycoproteins and glycolipids have been linked to increased immune cell evasion, drug evasion, drug resistance, tumor invasiveness, and vascular dissemination leading to metastases. Hypersialylation of cancer cells is largely the result of overexpression of sialyltransferases. Humans differentially express twenty different sialyltransferases in a tissue-specific manner, each of which catalyze the attachment of sialic acids via different glycosidic linkages (2-3; 2-6 or 2-8 to the underlying glycan chain. One important mechanism whereby overexpression of sialyltransferases contributes to an enhanced metastatic phenotype is via the generation of selectin ligands. Selectin ligand function requires the expression of sialyl-Lewis X and its structural-isomer sialyl-Lewis A, which are synthesized by the combined action of alpha 1-3-fucosyltransferases, 2-3-sialyltransferases, 1-4-galactosyltranferases, and N-acetyl--glucosaminyltransferases. The α2-3-sialyltransferases ST3Gal4 and ST3Gal6 are critical to the generation of functional E- and P-selectin ligands and overexpression of these sialyltransferases have been linked to increased risk of metastatic disease in solid tumors and poor outcome in multiple myeloma. Thus, targeting selectins and their ligands as well as the enzymes involved in their generation, in particular sialyltransferases, could be beneficial to many cancer patients. Potential strategies include sialyltransferase inhibition and the use of selectin antagonists, such as glycomimetic drugs and antibodies. Here, we review ongoing efforts to optimize the potency and selectivity of sialyltransferase inhibitors, including the potential for targeted delivery approaches, as well as evaluate the potential utility of selectin inhibitors, which are now in early clinical

  17. Complexes of .beta.-galactosidase with ligands

    Czech Academy of Sciences Publication Activity Database

    Štěpánková, Andrea; Skálová, Tereza; Dohnálek, Jan; Dušková, Jarmila; Koval, Tomáš; Hašek, Jindřich; Lipovová, P.

    2010-01-01

    Roč. 17, 1a (2010), b54 ISSN 1211-5894. [Discussions in Structural Molecular Biology /8./. 18.03.2010-20.03.2010, Nové Hrady] R&D Projects: GA ČR GA305/07/1073 Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z10100521 Keywords : ligands * enzyme * galactosidase Subject RIV: CD - Macromolecular Chemistry

  18. Polyfluoroalkylated tripyrazolylmethane ligands: Synthesis and complexes

    Czech Academy of Sciences Publication Activity Database

    Skalická, V.; Rybáčková, M.; Skalický, M.; Kvíčalová, Magdalena; Cvačka, Josef; Březinová, Anna; Čejka, J.; Kvíčala, J.

    2011-01-01

    Roč. 132, č. 7 (2011), s. 434-440 ISSN 0022-1139 R&D Projects: GA MŠk ME 857; GA MŠk ME09114 Institutional research plan: CEZ:AV0Z40320502; CEZ:AV0Z40550506 Keywords : tripyrazolylmethane * Tpm * tripyrazolylethanol * fluorinated * perfluoroalkylation * ligand Subject RIV: CC - Organic Chemistry Impact factor: 2.033, year: 2011

  19. Organotellurium ligands – designing and complexation reactions

    Indian Academy of Sciences (India)

    Unknown

    which can be compared to the values of 82⋅0(3) and 79⋅6(3)° for Te–Pd–Te angles in the complexes 9 and 10. However in the complex 11 the ditelluroether ligand is not in meso form. The distortions from all 90° angles in the octahedron about ruthenium are apparently not equally shared between the two tellurium atoms.

  20. Displacement of aqua ligands from the hydroxopentaaquarhodium ...

    Indian Academy of Sciences (India)

    cis-Pt(NH3)2Cl2 (cisplatin) is well-known as an anti- tumour drug.1,2 However, there are still difficulties related to its use, ... Cisplatin is not very soluble in water and tends to hydrolyse at neutral pH. Replacement ... cancer agents, but some of them exhibited marked toxic effects.17,18 For certain ligands, the anation reaction.

  1. CHEMICAL DISSOLUTION InAs, InSb, GaAs AND GaSb IN THE (NH42Cr2O7−HBr−H2O ETCHING COMPOSITIONS

    Directory of Open Access Journals (Sweden)

    I. V. Levchenko

    2017-09-01

    Full Text Available The features of InAs, InSb, GaAs, and GaSb dissolution in the (NH42Cr2O7−HBr−H2O etching compositions have been investigated. The chemical-dynamic polishing in the reproducible hydrodynamic conditions has been used. It was established that the arsenides etching rate changed similarly and achieved the maximum values in the oxidant saturated mixture (22 vol.%. It was found that the antimonides dissolution rate increases when the (NH42Cr2O7 concentration is increasing also. It was established that all etching compositions are polishing for InAs and GaAs, and in the case of InSb and GaSb the polishing solutions occupy about 50 % of the investigated concentrated regions. It was shown that the dissolution rate of all crystals decreases to 0,1 μm/min and the quality of the antimonides surface degrades when the H2O concentration is increasing. The substrates dissolution has the diffusion nature. Using metallographic analysis and atomic force microscopy it was confirmed a good quality of InAs, InSb, GaAs and GaSb surface obtained after chemical treatment in the (NH42Cr2O7−HBr−H2O polishing solutions.

  2. Strain, size and composition of InAs quantum sticks, embedded in InP, determined via X-ray anomalous diffraction and diffraction anomalous fine structure in grazing incidence

    International Nuclear Information System (INIS)

    Letoublon, A.; Favre-Nicolin, V.; Renevier, H.; Proietti, M.G.; Monat, C.; Gendry, M.; Marty, O.; Priester, C.

    2005-01-01

    We report on the study of strain, size and composition of small-size encapsulated semiconductor nanostructures. We show that the partial structure factor of As atoms in InAs stick-like nanostructures (quantum sticks), embedded in InP, can be directly extracted from grazing incidence anomalous X-ray diffraction maps at the As K-edge. We have recovered the average height and strain of the islands and determined their composition. The average height of the quantum sticks (QSs), as deduced from the width of the structure factor profile is 2.54 nm. The InAs out of plane deformation, relative to InP, is equal to 6.1%. Fixed-Q anomalous diffraction spectra, measured at the As K-edge, in grazing incidence provide clear evidence of pure InAs QSs. This is confirmed by the analysis of the diffraction anomalous fine structure (DAFS) that also gives a direct way to recover the strain accomodation inside the quantum sticks. Finite difference method calculations reproduce well the diffraction data. Chemical mixing at interfaces is at most 1 ML. This paper shows that ultimate application of anomalous diffraction and DAFS together with reciprocal space maps is a powerful method to sudy the structural properties of nanostructures

  3. The A.D. 1835 eruption of Volcán Cosigüina, Nicaragua: A guide for assessing local volcanic hazards

    Science.gov (United States)

    Scott, William E.; Gardner, Cynthia A.; Devoli, Graziella; Alvarez, Antonio

    2006-01-01

    The January 1835 eruption of Volcán Cosigüina in northwestern Nicaragua was one of the largest and most explosive in Central America since Spanish colonization. We report on the results of reconnaissance stratigraphic studies and laboratory work aimed at better defining the distribution and character of deposits emplaced by the eruption as a means of developing a preliminary hazards assessment for future eruptions. On the lower flanks of the volcano, a basal tephra-fall deposit comprises either ash and fine lithic lapilli or, locally, dacitic pumice. An overlying tephra-fall deposit forms an extensive blanket of brown to gray andesitic scoria that is 35–60 cm thick at 5–10 km from the summit-caldera rim, except southwest of the volcano, where it is considerably thinner. The scoria fall produced the most voluminous deposit of the eruption and underlies pyroclastic-surge and -flow deposits that chiefly comprise gray andesitic scoria. In northern and southeastern sectors of the volcano, these flowage deposits form broad fans and valley fills that locally reach the Gulf of Fonseca. An arcuate ridge 2 km west of the caldera rim and a low ridge east of the caldera deflected pyroclastic flows northward and southeastward. Pyroclastic flows did not reach the lower west and southwest flanks, which instead received thick, fine-grained, accretionary-lapilli–rich ashfall deposits that probably derived chiefly from ash clouds elutriated from pyroclastic flows. We estimate the total bulk volume of erupted deposits to be ∼6 km3. Following the eruption, lahars inundated large portions of the lower flanks, and erosion of deposits and creation of new channels triggered rapid alluviation. Pre-1835 eruptions are poorly dated; however, scoria-fall, pyroclastic-flow, and lahar deposits record a penultimate eruption of smaller magnitude than that of 1835. It occurred a few centuries earlier—perhaps in the fifteenth century. An undated sequence of thick tephra-fall deposits on

  4. ProBiS-ligands: a web server for prediction of ligands by examination of protein binding sites.

    Science.gov (United States)

    Konc, Janez; Janežič, Dušanka

    2014-07-01

    The ProBiS-ligands web server predicts binding of ligands to a protein structure. Starting with a protein structure or binding site, ProBiS-ligands first identifies template proteins in the Protein Data Bank that share similar binding sites. Based on the superimpositions of the query protein and the similar binding sites found, the server then transposes the ligand structures from those sites to the query protein. Such ligand prediction supports many activities, e.g. drug repurposing. The ProBiS-ligands web server, an extension of the ProBiS web server, is open and free to all users at http://probis.cmm.ki.si/ligands. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

  5. Ligand activation of the prokaryotic pentameric ligand-gated ion channel ELIC.

    Directory of Open Access Journals (Sweden)

    Iwan Zimmermann

    2011-06-01

    Full Text Available While the pentameric ligand-gated ion channel ELIC has recently provided first insight into the architecture of the family at high resolution, its detailed investigation was so far prevented by the fact that activating ligands were unknown. Here we describe a study on the functional characterization of ELIC by electrophysiology and X-ray crystallography. ELIC is activated by a class of primary amines that include the neurotransmitter GABA at high micro- to millimolar concentrations. The ligands bind to a conserved site and evoke currents that slowly desensitize over time. The protein forms cation selective channels with properties that resemble the nicotinic acetylcholine receptor. The high single channel conductance and the comparably simple functional behavior make ELIC an attractive model system to study general mechanisms of ion conduction and gating in this important family of neurotransmitter receptors.

  6. Spectrophotometric method for determination of bifunctional macrocyclic ligands in macrocyclic ligand-protein conjugates

    International Nuclear Information System (INIS)

    Dadachova, E.; Chappell, L.L.; Brechbiel, M.W.

    1999-01-01

    A simple spectrophotometric assay for determination of bifunctional polyazacarboxylate-macrocyclic ligands of different sizes that are conjugated to proteins has been developed for: 12-membered macrocycle DOTA (2-[4-nitrobenzyl]-1, 4, 7, 10-tetraazacyclododecane-N,N',N'',N'''-tetraacetic acid) and analogs, the 15-membered PEPA macrocycle (2-[4-nitrobenzyl]-1,4,7,10,13-pentaazacyclopentadecane-N,N',N'',N''',N'''' -pentaacetic acid), and the large 18-membered macrocycle HEHA (1,4,7,10,13,16-hexaazacyclooctadecane-N,N',N'',N''',N''''-hexaacetic acid). The method is based on titration of the blue-colored 1:1 Pb(II)-Arsenazo III (AAIII) complex with the polyazacarboxylate macrocyclic ligand in the concentration range of 0-2.5 μM, wherein color change occurring upon transchelation of the Pb(II) from the AAIII to the polyazamacrocyclic ligand is monitored at 656 nm. The assay is performed at ambient temperature within 20 min without any interfering interaction between the protein and Pb(II)-AA(III) complex. Thus, this method also provides a ligand-to-protein ratio (L/P ratio) that reflects the effective number of ligands per protein molecule available to radiolabeling. The method is not suitable for 14-membered TETA macrocycle (2-[4-nitrobenzyl]-1, 4, 8, 11-tetraazacyclotetradecane N,N',N'',N'''-tetraacetic acid) because of low stability constant of Pb(II)-TETA complex. The method is rapid, simple and may be customized for other polyazacarboxylate macrocyclic ligands

  7. Exploring coherence of individual excitons in InAs quantum dots embedded in natural photonic defects: Influence of the excitation intensity

    Science.gov (United States)

    Wigger, D.; Mermillod, Q.; Jakubczyk, T.; Fras, F.; Le-Denmat, S.; Reiter, D. E.; Höfling, S.; Kamp, M.; Nogues, G.; Schneider, C.; Kuhn, T.; Kasprzak, J.

    2017-10-01

    The exact optical response of quantum few-level systems depends crucially on the exact choice of the incoming pulse areas. We use four-wave mixing (FWM) spectroscopy to infer the coherent response and dynamics of single InAs quantum dots (QDs) and study their pulse area dependence. By combining atomic force microscopy with FWM hyperspectral imaging, we show that the retrieved FWM signals originate from individual QDs enclosed in natural photonic defects. The optimized light-matter coupling in these defects allows us to perform our studies in a wide range of driving field amplitudes. When varying the pulse areas of the exciting laser pulses, Rabi rotations of microscopic interband coherences can be resolved by the two-pulse FWM technique. We investigate these Rabi coherence rotations within two- and three-level systems, both theoretically and experimentally, and explain their damping by the coupling to acoustic phonons. To highlight the importance of the pulse area influence, we show that the phonon-induced dephasing of QD excitons depends on the pulse intensity.

  8. INCIDÊNCIA DE ANEMIA INFECCIOSA EQÜINA NO ESTADO DE GOIÁS INFECTIOUS ANEMIA INCIDENCE IN EQUINES IN THE GOIÁS STATE, BRAZIL

    Directory of Open Access Journals (Sweden)

    Jales Henrique Freitas Curado

    2007-09-01

    Full Text Available

    Dos 2.123 soros de eqüinos, examinados pelo método de COGGINS, encontrou-se a taxa de 3,7% de reagentes positivos para a anemia infecciosa eqüina. Estes dados indicam que, nos municípios estudados no Estado de Goiás, os índices de prevalência estão dentro dos limites esperados, especialmente nos municípios localizados em áreas alagadiças, onde a veiculação da doença é mais intensa.

    From 2,123 equine serum examined by COGGINS method it was found 3.7% positive reagents for equine infections anemia. The data indicate that, for the counties studied in the State of Goiás, prevalence rates are within the expected range, especially in the counties with flooded areas where disease incidence is more intense.

  9. GaAsSb-capped InAs QD type-II solar cell structures — improvement by composition profiling of layers surrounding QD

    Science.gov (United States)

    Hospodková, Alice; Vyskočil, Jan; Zíková, Markéta; Oswald, Jiří; Pangrác, Jiří; Petříček, Otto

    2017-02-01

    Type-II band alignment offers several advantages for proposed intermediate band solar cell structures. We focused on the quantum dot (QD) solar cell structures based on type-II InAs/GaAs QD layers capped with GaAsSb strain reducing layers. The GaAsSb strain reducing layers were prepared with or without graded Sb concentration. Strong enhancement of photocurrent was achieved by adding an InGaAs buffer layer under the type-II QD structure, thanks to improved electron extraction from QDs. For comparison, a structure with GaAs-capped InAs QDs was prepared, too. Properties of all structures are compared and the mechanism of carrier extraction or relaxation is discussed. Gradient of antimony concentration in a strain reducing layer (SRL) significantly improved resulting properties of solar cell structures. It is shown that in a multiple-QD structure with a GaAsSb SRL, electrons and holes have non-intersecting trajectories which prevents carrier recombination and improves the efficiency of solar cell structures. NextNano band structure calculations of different types of structures support our experimental results.

  10. Coherent dynamics of excitons in a stack of self-assembled InAs quantum dots at 1.5-μm waveband

    International Nuclear Information System (INIS)

    Ishi-Hayase, J.; Akahane, K.; Yamamoto, N.; Kujiraoka, M.; Inoue, J.; Ema, K.; Tsuchiya, M.; Sasaki, M.

    2006-01-01

    We investigate the excitonic dephasing in a stack of self-assembled quantum dots (SAQDs) by using a four-wave-mixing (FWM) technique performed in the optical telecomm-fiber wavelength region at 6 K. A sample used in our experiment is a 150-layer stack of InAs SAQDs embedded in InGaAlAs grown on InP(3 1 1)B substrate fabricated by molecular beam epitaxy. By using a novel strain-controlled technique, the resonant wavelength of the exciton ground state (GS) ranges from 1.25 to 1.5 μm which is much longer than that in typical In(Ga)As SAQDs. In the weak excitation region, the intrinsic dephasing time of excitons at the excitation wavelength of 1.43 μm reaches 770 ps which is much longer than that in most SAQDs with the resonant wavelength of <1 μm. We also find a strong anisotoropy of the signal intensity with respect to the crystal axis attributed to the orientation of InP(3 1 1)B substrate and the elongated shape of QDs

  11. GaAsSb/GaAsN short-period superlattices as a capping layer for improved InAs quantum dot-based optoelectronics

    Energy Technology Data Exchange (ETDEWEB)

    Utrilla, A. D.; Ulloa, J. M., E-mail: jmulloa@isom.upm.es; Guzman, A.; Hierro, A. [Institute for Systems based on Optoelectronics and Microtechnology (ISOM) and Departamento de Ingeniería Electrónica, Universidad Politécnica de Madrid, Ciudad Universitaria s/n, 28040 Madrid (Spain); Reyes, D. F.; González, D.; Ben, T. [Departamento de Ciencia de los Materiales e IM y QI, Universidad de Cádiz, 11510 Puerto Real (Cádiz) (Spain)

    2014-07-28

    The application of a GaAsSb/GaAsN short-period superlattice capping layer (CL) on InAs/GaAs quantum dots (QDs) is shown to be an option for providing improved luminescence properties to this system. Separating both GaAsSb and GaAsN ternaries during the growth in 2 monolayer-thick phases solves the GaAsSbN immiscibility-related problems. Strong fluctuations in the CL composition and strain field as well as in the QD size distribution are significantly reduced, and a more regular CL interface is also obtained. Room-temperature (RT) photoluminescence (PL) is obtained for overall N contents as high as 3%, yielding PL peak wavelengths beyond 1.4 μm in samples with a type-II band alignment. High external quantum efficiency electroluminescence and photocurrent from the QD ground state are also demonstrated at RT in a single QD-layer p-i-n device. Thus, it becomes possible to combine and transfer the complementary benefits of Sb- and N-containing GaAs alloys to InAs QD-based optoelectronics.

  12. Competitive growth mechanisms of InAs quantum dots on InxGa1-xAs layer during post growth interruption

    International Nuclear Information System (INIS)

    Yang, Changjae; Kim, Jungsub; Sim, Uk; Lee, Jaeyel; Choi, Won Jun; Yoon, Euijoon

    2010-01-01

    We investigated the effect of the post growth interruption (GI) on InAs quantum dots (QDs) grown on In x Ga 1-x As strained buffer layers (SBL). When QDs were grown on the 5 and 10% In content SBLs by using post GI, the size of QDs increased as its density decreased. Based on the 50 meV red-shift of PL in these cases, the transport of materials between QDs leads to the increase of QD size with maintaining its composition during the post GI. On the other hand, when using SBLs with the 15 and 20% In contents, the size of QDs increased, but its density was a little reduced. In addition, PL results were observed blue-shifted by about 20 meV and 2 meV, respectively. Considering the interruption of source gases during the post GI, these observations are strong evidence of the Ga incorporation from 15 and 20% In content SBLs. Therefore, these results imply that the dominant mechanism which increases the size of QDs during the post GI depends on the growth condition of SBL.

  13. Characterizing common substructures of ligands for GPCR protein subfamilies.

    Science.gov (United States)

    Erguner, Bekir; Hattori, Masahiro; Goto, Susumu; Kanehisa, Minoru

    2010-01-01

    The G-protein coupled receptor (GPCR) superfamily is the largest class of proteins with therapeutic value. More than 40% of present prescription drugs are GPCR ligands. The high therapeutic value of GPCR proteins and recent advancements in virtual screening methods gave rise to many virtual screening studies for GPCR ligands. However, in spite of vast amounts of research studying their functions and characteristics, 3D structures of most GPCRs are still unknown. This makes target-based virtual screenings of GPCR ligands extremely difficult, and successful virtual screening techniques rely heavily on ligand information. These virtual screening methods focus on specific features of ligands on GPCR protein level, and common features of ligands on higher levels of GPCR classification are yet to be studied. Here we extracted common substructures of GPCR ligands of GPCR protein subfamilies. We used the SIMCOMP, a graph-based chemical structure comparison program, and hierarchical clustering to reveal common substructures. We applied our method to 850 GPCR ligands and we found 53 common substructures covering 439 ligands. These substructures contribute to deeper understanding of structural features of GPCR ligands which can be used in new drug discovery methods.

  14. Prediction of GPCR-Ligand Binding Using Machine Learning Algorithms

    Directory of Open Access Journals (Sweden)

    Sangmin Seo

    2018-01-01

    Full Text Available We propose a novel method that predicts binding of G-protein coupled receptors (GPCRs and ligands. The proposed method uses hub and cycle structures of ligands and amino acid motif sequences of GPCRs, rather than the 3D structure of a receptor or similarity of receptors or ligands. The experimental results show that these new features can be effective in predicting GPCR-ligand binding (average area under the curve [AUC] of 0.944, because they are thought to include hidden properties of good ligand-receptor binding. Using the proposed method, we were able to identify novel ligand-GPCR bindings, some of which are supported by several studies.

  15. Predicting Nanocrystal Shape through Consideration of Surface-Ligand Interactions

    KAUST Repository

    Bealing, Clive R.

    2012-03-27

    Density functional calculations for the binding energy of oleic acid-based ligands on Pb-rich {100} and {111} facets of PbSe nanocrystals determine the surface energies as a function of ligand coverage. Oleic acid is expected to bind to the nanocrystal surface in the form of lead oleate. The Wulff construction predicts the thermodynamic equilibrium shape of the PbSe nanocrystals. The equilibrium shape is a function of the ligand surface coverage, which can be controlled by changing the concentration of oleic acid during synthesis. The different binding energy of the ligand on the {100} and {111} facets results in different equilibrium ligand coverages on the facets, and a transition in the equilibrium shape from octahedral to cubic is predicted when increasing the ligand concentration during synthesis. © 2012 American Chemical Society.

  16. The autoxidation activity of new mixed-ligand manganese and iron complexes with tripodal ligands

    NARCIS (Netherlands)

    van Gorkum, R.; Berding, J.; Tooke, D.M.; Spek, A.L.|info:eu-repo/dai/nl/156517566; Reedijk, J.; Bouwman, E.

    2007-01-01

    The activity of new manganese and iron complexes of dianionic tripodal ligands in the autoxidation of ethyl linoleate (EL) is reported. EL consumption rates were monitored using time-resolved FTIR and the degree of oligomerisation was determined by SEC. Almost all complexes showed the same trend in

  17. LASSO-ligand activity by surface similarity order: a new tool for ligand based virtual screening.

    Science.gov (United States)

    Reid, Darryl; Sadjad, Bashir S; Zsoldos, Zsolt; Simon, Aniko

    2008-01-01

    Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) molecular descriptor that is generated from the 3D structure of the ligand, but unlike most 3D descriptors it is conformation independent. Combined with a neural network machine learning technique, LASSO screens molecular databases at an ultra fast speed of 1 million structures in under 1 min on a standard PC. The results obtained from eHiTS LASSO trained on relatively small training sets of just 2, 4 or 8 actives are presented using the diverse directory of useful decoys (DUD) dataset. It is shown that over a wide range of receptor families, eHiTS LASSO is consistently able to enrich screened databases and provides scaffold hopping ability.

  18. LASSO—ligand activity by surface similarity order: a new tool for ligand based virtual screening

    Science.gov (United States)

    Reid, Darryl; Sadjad, Bashir S.; Zsoldos, Zsolt; Simon, Aniko

    2008-06-01

    Virtual Ligand Screening (VLS) has become an integral part of the drug discovery process for many pharmaceutical companies. Ligand similarity searches provide a very powerful method of screening large databases of ligands to identify possible hits. If these hits belong to new chemotypes the method is deemed even more successful. eHiTS LASSO uses a new interacting surface point types (ISPT) molecular descriptor that is generated from the 3D structure of the ligand, but unlike most 3D descriptors it is conformation independent. Combined with a neural network machine learning technique, LASSO screens molecular databases at an ultra fast speed of 1 million structures in under 1 min on a standard PC. The results obtained from eHiTS LASSO trained on relatively small training sets of just 2, 4 or 8 actives are presented using the diverse directory of useful decoys (DUD) dataset. It is shown that over a wide range of receptor families, eHiTS LASSO is consistently able to enrich screened databases and provides scaffold hopping ability.

  19. Ligands hybrides : synthèse et chimie de coordination

    OpenAIRE

    Massard, Alexandre

    2011-01-01

    This manuscript deals with the synthesis of hybrids ligands and their coordination ability. The first part is dedicated to Cp-imidazole, Cp-imidazolium and Cp-phosphine ligands. Several synthetic routes have been developed to reach these mixed ligands and their coordination chemistry has been studied with titanium. In a second part, a method developed in our laboratory to synthesize phosphine-olefines was applied to obtain a phosphino-diene bearing three potential coordination sites. We have ...

  20. Functionalization of new PN ligands with steroids

    International Nuclear Information System (INIS)

    Jimenez, H.; Volkert, W.A.; Singh, P.R.; Ketring, A.R.; Katti, K.V.

    1993-01-01

    Efforts are currently underway to radiolabel steroids for possible imaging and treatment of breast cancer. The authors are exploring the ligating properties of phosphorus hydrazides to anchor radionuclides of diagnostic and therapeutic use (e.g. 99m Tc or 186 Re/ 188 Re) to estrogen and progesterone steroids which abound around breast tumor cells. The phenolic ring of estrone undergoes nucleophilic reaction with the pentavalent trichloro phosphorus sulfide (or oxide) in the presence of a weak base such as Et 3 N or pyridine. The chlorines were then substituted with hydrazine to produce the phosphorus attached steroid ligands in excellent yields. These ligands formed stable complexes with the metals at the open-quotes non-tracerclose quotes (Pd(II) and Re) and open-quotes tracerclose quotes ( 99m Tc and 109 Pd) levels. The alcohol functionalities as in 11-hydroxy progesterone and protected estradiol were also utilized with the use of a strong base LiN(SiMe 3 ) 2 and KH. Carbonyl containing steroid such as pregnenolone was directly added to a bishydrazido phosphine chelate by Schiff base coupling in a dean stark set-up. For estrone, which contains a hindered ketone, one hydrazone unit was first formed before the phosphorus chloride was introduced. C-O-P bond formation was also achieved from enolates of these ketones. By applying 2 eq of LDA or BuLi, α C-P bonding was accomplished. Structures and reactivities of these phosphorus hydrazide bound steroids are discussed

  1. Novel Somatostatin Receptor Ligands Therapies for Acromegaly

    Directory of Open Access Journals (Sweden)

    Rosa Maria Paragliola

    2018-03-01

    Full Text Available Surgery is considered the treatment of choice in acromegaly, but patients with persistent disease after surgery or in whom surgery cannot be considered require medical therapy. Somatostatin receptor ligands (SRLs octreotide (OCT, lanreotide, and the more recently approved pasireotide, characterized by a broader receptor ligand binding profile, are considered the mainstay in the medical management of acromegaly. However, in the attempt to offer a more efficacious and better tolerated medical approach, recent research has been aimed to override some limitations related to the use of currently approved drugs and novel SRLs therapies, with potential attractive features, have been proposed. These include both new formulation of older molecules and new molecules. Novel OCT formulations are aimed in particular to improve patients’ compliance and to reduce injection discomfort. They include an investigational ready-to-use subcutaneous depot OCT formulation (CAM2029, delivered via prefilled syringes and oral OCT that uses a “transient permeability enhancer” technology, which allows for OCT oral absorption. Another new delivery system is a long-lasting OCT implant (VP-003, which provide stable doses of OCT throughout a period of several months. Finally, a new SRL DG3173 (somatoprim seems to be more selective for GH secretion, suggesting possible advantages in the presence of hyperglycemia or diabetes. How much these innovations will actually be beneficial to acromegaly patients in real clinical practice remains to be seen.

  2. Design of targeting ligands in medicinal inorganic chemistry.

    Science.gov (United States)

    Storr, Tim; Thompson, Katherine H; Orvig, Chris

    2006-06-01

    This tutorial review will highlight recent advances in medicinal inorganic chemistry pertaining to the use of multifunctional ligands for enhanced effect. Ligands that adequately bind metal ions and also include specific targeting features are gaining in popularity due to their ability to enhance the efficacy of less complicated metal-based agents. Moving beyond the traditional view of ligands modifying reactivity, stabilizing specific oxidation states, and contributing to substitution inertness, we will discuss recent work involving metal complexes with multifunctional ligands that target specific tissues, membrane receptors, or endogenous molecules, including enzymes.

  3. Competitive antagonism of AMPA receptors by ligands of different classes

    DEFF Research Database (Denmark)

    Hogner, Anders; Greenwood, Jeremy R; Liljefors, Tommy

    2003-01-01

    that ATPO and DNQX stabilize an open form of the ligand-binding core by different sets of interactions. Computational techniques are used to quantify the differences between these two ligands and to map the binding site. The isoxazole moiety of ATPO acts primarily as a spacer, and other scaffolds could......-(phosphonomethoxy)-4-isoxazolyl]propionic acid (ATPO) in complex with the ligand-binding core of the receptor. Comparison with the only previous structure of the ligand-binding core in complex with an antagonist, 6,7-dinitro-2,3-quinoxalinedione (DNQX) (Armstrong, N.; Gouaux, E. Neuron 2000, 28, 165-181), reveals...

  4. Biased ligands: pathway validation for novel GPCR therapeutics.

    Science.gov (United States)

    Rominger, David H; Cowan, Conrad L; Gowen-MacDonald, William; Violin, Jonathan D

    2014-06-01

    G protein-coupled receptors (GPCRs), in recent years, have been shown to signal via multiple distinct pathways. Furthermore, biased ligands for some receptors can differentially stimulate or inhibit these pathways versus unbiased endogenous ligands or drugs. Biased ligands can be used to gain a deeper understanding of the molecular targets and cellular responses associated with a GPCR, and may be developed into therapeutics with improved efficacy, safety and/or tolerability. Here we review examples and approaches to pathway validation that establish the relevance and therapeutic potential of distinct pathways that can be selectively activated or blocked by biased ligands. Copyright © 2014 Elsevier Ltd. All rights reserved.

  5. Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins.

    Science.gov (United States)

    Forti, Flavio; Boechi, Leonardo; Estrin, Dario A; Marti, Marcelo A

    2011-07-30

    The ubiquitous heme proteins perform a wide variety of tasks that rely on the subtle regulation of their affinity for small ligands like O2, CO, and NO. Ligand affinity is characterized by kinetic association and dissociation rate constants, that partially depend on ligand migration between the solvent and active site, mediated by the presence of internal cavities or tunnels. Different computational methods have been developed to study these processes which can be roughly divided in two strategies: those costly methods in which the ligand is treated explicitly during the simulations, and the free energy landscape of the process is computed; and those faster methods that use prior computed Molecular Dynamics simulation without the ligand, and incorporate it afterwards, called implicit ligand sampling (ILS) methods. To compare both approaches performance and to provide a combined protocol to study ligand migration in heme proteins, we performed ILS and multiple steered molecular dynamics (MSMD) free energy calculations of the ligand migration process in three representative and well theoretically and experimentally studied cases that cover a wide range of complex situations presenting a challenging benchmark for the aim of the present work. Our results show that ILS provides a good description of the tunnel topology and a reasonable approximation to the free energy landscape, while MSMD provides more accurate and detailed free energy profile description of each tunnel. Based on these results, a combined strategy is presented for the study of internal ligand migration in heme proteins. Copyright © 2011 Wiley Periodicals, Inc.

  6. Calculating the mean time to capture for tethered ligands and its effect on the chemical equilibrium of bound ligand pairs.

    Science.gov (United States)

    Shen, Lu; Decker, Caitlin G; Maynard, Heather D; Levine, Alex J

    2016-09-01

    We present here the calculation of the mean time to capture of a tethered ligand to the receptor. This calculation is then used to determine the shift in the partitioning between (1) free, (2) singly bound, and (3) doubly bound ligands in chemical equilibrium as a function of the length of the tether. These calculations are used in the research article Fibroblast Growth Factor 2 Dimer with Superagonist in vitro Activity Improves Granulation Tissue Formation During Wound Healing (Decker et al., in press [1]) to explain quantitatively how changes in polymeric linker length in the ligand dimers modifies the efficacy of these molecules relative to that of free ligands.

  7. Screening of agricultural wastes as a medium production of catalase for enzymatic fuel cell by Neurospora crassa InaCC F226

    Science.gov (United States)

    Santoso, Pugoh; Yopi

    2017-12-01

    Explorations of local microorganisms from Indonesia that can produce of catalase are still limited. Neurospora crassa is a fungus which resulting of two kinds of catalase, namely catalase-1 and catalase-3. We studied the production of catalase by Neurospora crassa (no. F226) from Indonesia Culture Collection (InaCC) in Solid State Fermentation (SSF). Among four screened agro wastes (corn cob, rice straw, oil palm empty fruit bunches, and bagasse), rice straw and oil palm empty fruit bunches (OPEFB) were remarked as the most promising substrate suited for the excellent growth and adequate production of catalase. Based on the result, the method of solid state fermentation was suitable to production of catalase. It is caused that the medium served to maintain microbial growth and metabolism. The filamentous filament is more suitable for living on solid media because it has a high tolerance to low water activity, and it has a high potential to excrete hydrolytic enzymes that caused of its morphology. The filamentous filament morphology allows the fungus to form colonies and penetrate the solid substrates in order to obtain nutrients. The results showed that the highest catalase activity was obtained on rice straw and oil palm empty fruit bunches medium with catalase activity of 39.1 U/mL and 37,7 U/mL in 50% moisture content medium, respectively. Optimization of humidity and pH medium in the rice straw were investigated which is the highest activity obtained in 30% moisture content and pH medium of 6. The catalase activity was reached in the value of 53.761 U/mL and 56.903 U/mL by incubated 48 hours and 96 hours, respectively.

  8. Programmed Death-Ligand 1 Immunohistochemistry Testing

    DEFF Research Database (Denmark)

    Büttner, Reinhard; Gosney, John R; Skov, Birgit Guldhammer

    2017-01-01

    Purpose Three programmed death-1/programmed death-ligand 1 (PD-L1) inhibitors are currently approved for treatment of non-small-cell lung cancer (NSCLC). Treatment with pembrolizumab in NSCLC requires PD-L1 immunohistochemistry (IHC) testing. Nivolumab and atezolizumab are approved without PD-L1...... testing, though US Food and Drug Administration-cleared complementary PD-L1 tests are available for both. PD-L1 IHC assays used to assess PD-L1 expression in patients treated with programmed death-1/PD-L1 inhibitors in clinical trials include PD-L1 IHC 28-8 pharmDx (28-8), PD-L1 IHC 22C3 pharmDx (22C3...

  9. Ligand-directed trafficking of receptor stimulus.

    Science.gov (United States)

    Chilmonczyk, Zdzisław; Bojarski, Andrzej J; Sylte, Ingebrigt

    2014-12-01

    GPCRs are seven transmembrane-spanning receptors that convey specific extracellular stimuli to intracellular signalling. They represent the largest family of cell surface proteins that are therapeutically targeted. According to the traditional two-state model of receptor theory, GPCRs were considered as operating in equilibrium between two functional conformations, an active (R*) and inactive (R) state. Thus, it was assumed that a GPCR can exist either in an "off" or "on" conformation causing either no activation or equal activation of all its signalling pathways. Over the past several years it has become evident that this model is too simple and that GPCR signalling is far more complex. Different studies have presented a multistate model of receptor activation in which ligand-specific receptor conformations are able to differentiate between distinct signalling partners. Recent data show that beside G proteins numerous other proteins, such as β-arrestins and kinases, may interact with GPCRs and activate intracellular signalling pathways. GPCR activation may therefore involve receptor desensitization, coupling to multiple G proteins, Gα or Gβγ signalling, and pathway activation that is independent of G proteins. This latter effect leads to agonist "functional selectivity" (also called ligand-directed receptor trafficking, stimulus trafficking, biased agonism, biased signalling), and agonist intervention with functional selectivity may improve the therapy. Many commercially available drugs with beneficial efficacy also show various undesirable side effects. Further studies of biased signalling might facilitate our understanding of the side effects of current drugs and take us to new avenues to efficiently design pathway-specific medications. Copyright © 2014 Institute of Pharmacology, Polish Academy of Sciences. Published by Elsevier Urban & Partner Sp. z o.o. All rights reserved.

  10. From three-dimensional GPCR structure to rational ligand discovery

    NARCIS (Netherlands)

    Kooistra, A.J.; Leurs, R.; de Esch, I.J.P.; de Graaf, C.

    2014-01-01

    This chapter will focus on G protein-coupled receptor structure-based virtual screening and ligand design. A generic virtual screening workflow and its individual elements will be introduced, covering amongst others the use of experimental data to steer the virtual screening process, ligand binding

  11. GLIDA: GPCR-ligand database for chemical genomic drug discovery.

    Science.gov (United States)

    Okuno, Yasushi; Yang, Jiyoon; Taneishi, Kei; Yabuuchi, Hiroaki; Tsujimoto, Gozoh

    2006-01-01

    G-protein coupled receptors (GPCRs) represent one of the most important families of drug targets in pharmaceutical development. GPCR-LIgand DAtabase (GLIDA) is a novel public GPCR-related chemical genomic database that is primarily focused on the correlation of information between GPCRs and their ligands. It provides correlation data between GPCRs and their ligands, along with chemical information on the ligands, as well as access information to the various web databases regarding GPCRs. These data are connected with each other in a relational database, allowing users in the field of GPCR-related drug discovery to easily retrieve such information from either biological or chemical starting points. GLIDA includes structure similarity search functions for the GPCRs and for their ligands. Thus, GLIDA can provide correlation maps linking the searched homologous GPCRs (or ligands) with their ligands (or GPCRs). By analyzing the correlation patterns between GPCRs and ligands, we can gain more detailed knowledge about their interactions and improve drug design efforts by focusing on inferred candidates for GPCR-specific drugs. GLIDA is publicly available at http://gdds.pharm.kyoto-u.ac.jp:8081/glida. We hope that it will prove very useful for chemical genomic research and GPCR-related drug discovery.

  12. Immobilisation of ligands by radio-derivatized polymers

    International Nuclear Information System (INIS)

    Varga, J.M.; Fritsch, P.

    1995-01-01

    The invention relates to radio-derivatized polymers and a method of producing them by contacting non-polymerizable conjugands with radiolysable polymers in the presence of irradiation. The resulting radio-derivatized polymers can be further linked with ligand of organic or inorganic nature to immobilize such ligands. 2 figs., 5 tabs

  13. The Evaluation of Novel Camphor-derived Pyridyl Ligands as ...

    African Journals Online (AJOL)

    NJD

    2009-03-03

    Mar 3, 2009 ... group in the field of chiral synthesis and catalytic applications. The first paper involved the synthesis of pentacycloundecane oxazolines and the application of the ligands in an asymmetric. Diels-Alder reaction.1 The second paper made use of camphor- derived ligands in the chiral alkylation of aldehydes ...

  14. Synthesis of meta-substituted monodentate phosphinite ligands and ...

    Indian Academy of Sciences (India)

    SATEJ S DESHMUKH

    and a variety of ligands have been employed to tame the metal.1 Among the wide array of ligands, applica- ... cations in a variety of metal catalyzed transformations as depicted in Figure 1. Notable among these are .... was quenched with water, and organic layer was extracted with ethyl acetate (three times). The combined ...

  15. Mixed-Ligand Complexes Of Nickel (II) With 2-Acetylpyridine ...

    African Journals Online (AJOL)

    The preparation and spectral properties of five nickel (II) mixed-ligands complexes (Ni [2-Actsc.Y]CI2), derived from 2-acetylpyridinethiosermicarbazones and some nitrogen/sulphur monodentate ligands such as thiophene, ammonia, picoline, pyridine and aniline are described. The complexes have been characterized on ...

  16. Kinetics and mechanism of interaction of some bioactive ligands ...

    Indian Academy of Sciences (India)

    The rate constants increase with increasing ligand concentration and the evaluated activation parameters for all reactions suggest an associative substitution mechanism for both the aqua ligand substitution processes. The product of the reaction has been characterized by IR, NMR and ESI-MS spectral analysis; which ...

  17. a review of cyclopentadienyl type ligands in group 4 metallocene

    African Journals Online (AJOL)

    Neil Grimmer

    4. TiCl. Cl. 3. M. M=Ti 1. =Zr 2. Cl. Cl. 2. The Nature of Metallocene Catalysts. Before we commence the discussion of how metallocene ligand design has evolved, .... The use of kinetic isotope effects to probe the polymerisation mechanism, first ...... Here the size of a ligand is measured as a function of distance from the point.

  18. Partial association of restriction polymorphism of the ligand binding ...

    African Journals Online (AJOL)

    Partial association of restriction polymorphism of the ligand binding domain of human androgen receptor in prostate cancer. ... Background: Human androgen receptor (AR) functions as a steroid-hormone activated transcription factor. The receptor binds to its ligand (testosterone or dihydrotestosterone) and is translocated to ...

  19. Lanthanide(III) complexes with tridentate Schiff base ligand ...

    African Journals Online (AJOL)

    The X-ray study reveals isotopic Nd/Sm binuclear structures were each metal ion is nine-coordinated in the same fashion. Both metal centers have distorted tricapped trigonal prism geometry, with the Schiff base acting as tridentate ligand. The DPPH· radical scavenging effects of the Schiff base ligand and its Ln(III) ...

  20. Kinetics and Mechanism of the Ligand Exchange Reaction Between ...

    African Journals Online (AJOL)

    NICO

    Visible spectrophotometry is used to study the kinetics of ligand exchange in the system Ni(salpn)/H2salen with or without triethylamine ... rate of the ligand exchange reaction was accelerated by adding NEt3 to the reaction mixture. However, the ..... 0.05 M. The increase of the reaction rate at low [H2O] could be due to the ...

  1. Synthesis of meta-substituted monodentate phosphinite ligands and ...

    Indian Academy of Sciences (India)

    To demonstrate the synthetic usefulness of 4a and 4b, these ligands were tested in the rhodium catalyzed hydroformylation of 1-octene. The diethylamine substituted ligand 4a was found to be highly active, whereas4bwas less reactive but revealed slightly better regioselectivity of 62% under optimized conditions.

  2. The Evaluation of Novel Camphor-derived Pyridyl Ligands as ...

    African Journals Online (AJOL)

    A series of camphor-derived pyridyl ligands were evaluated in the Diels-Alder reaction of 3-acryloyl-2-oxazolidinone 1 with cyclopentadiene 2. High yields with good endo:exo selectivity, but only moderate enantioselectivities (43 % ee), were obtained. The structures of the copper (II) complexes of the ligands were ...

  3. THERMODYNAMICS OF PROTEIN-LIGAND INTERACTIONS AND THEIR ANALYSIS

    Directory of Open Access Journals (Sweden)

    Rummi Devi Saini

    2017-11-01

    Full Text Available Physiological processes are controlled mainly by intermolecular recognition mechanisms which involve protein–protein and protein–ligand interactions with a high specificity and affinity to form a specific complex. Proteins being an important class of macromolecules in biological systems, it is important to understand their actions through binding to other molecules of proteins or ligands. In fact, the binding of low molecular weight ligands to proteins plays a significant role in regulating biological processes such as cellular metabolism and signal transmission. Therefore knowledge of the protein–ligand interactions and the knowledge of the mechanisms involved in the protein-ligand recognition and binding are key in understanding biology at molecular level which will facilitate the discovery, design, and development of drugs. In this review, the mechanisms involved in protein–ligand binding, the binding kinetics, thermodynamic concepts and binding driving forces are discussed. Thermodynamic mechanisms involved in a few important protein-ligand binding are described. Various spectroscopic, non-spectroscopic and computational method for analysis of protein–ligand binding are also discussed.

  4. Models of protein-ligand crystal structures: trust, but verify

    Science.gov (United States)

    Deller, Marc C.; Rupp, Bernhard

    2015-09-01

    X-ray crystallography provides the most accurate models of protein-ligand structures. These models serve as the foundation of many computational methods including structure prediction, molecular modelling, and structure-based drug design. The success of these computational methods ultimately depends on the quality of the underlying protein-ligand models. X-ray crystallography offers the unparalleled advantage of a clear mathematical formalism relating the experimental data to the protein-ligand model. In the case of X-ray crystallography, the primary experimental evidence is the electron density of the molecules forming the crystal. The first step in the generation of an accurate and precise crystallographic model is the interpretation of the electron density of the crystal, typically carried out by construction of an atomic model. The atomic model must then be validated for fit to the experimental electron density and also for agreement with prior expectations of stereochemistry. Stringent validation of protein-ligand models has become possible as a result of the mandatory deposition of primary diffraction data, and many computational tools are now available to aid in the validation process. Validation of protein-ligand complexes has revealed some instances of overenthusiastic interpretation of ligand density. Fundamental concepts and metrics of protein-ligand quality validation are discussed and we highlight software tools to assist in this process. It is essential that end users select high quality protein-ligand models for their computational and biological studies, and we provide an overview of how this can be achieved.

  5. Ligand Binding Domain Protein in Tetracycline-Inducible Expression

    African Journals Online (AJOL)

    Purpose: To investigate tetracycline-inducible expression system for producing clinically usable, highquality liver X receptor ligand-binding domain recombinant protein. Methods: In this study, we have expressed and purified the recombinant liver X receptor β-ligand binding domain proteins in E. coli using a tetracycline ...

  6. Transient ligand docking sites in Cerebratulus lacteus mini-hemoglobin.

    Science.gov (United States)

    Deng, Pengchi; Nienhaus, Karin; Palladino, Pasquale; Olson, John S; Blouin, George; Moens, Luc; Dewilde, Sylvia; Geuens, Eva; Nienhaus, G Ulrich

    2007-08-15

    The monomeric hemoglobin of the nemertean worm Cerebratulus lacteus functions as an oxygen storage protein to maintain neural activity under hypoxic conditions. It shares a large, apolar matrix tunnel with other small hemoglobins, which has been implicated as a potential ligand migration pathway. Here we explore ligand migration and binding within the distal heme pocket, to which the tunnel provides access to ligands from the outside. FTIR/TDS experiments performed at cryogenic temperatures reveal the presence of three transient ligand docking sites within the distal pocket, the primary docking site B on top of pyrrole C and secondary sites C and D. Site C is assigned to a cavity adjacent to the distal portion of the heme pocket, surrounded by the B and E helices. It has an opening to the apolar tunnel and is expected to be on the pathway for ligand entry and exit, whereas site D, circumscribed by TyrB10, GlnE7, and the CD corner, most likely is located on a side pathway of ligand migration. Flash photolysis experiments at ambient temperatures indicate that the rate-limiting step for ligand binding to CerHb is migration through the apolar channel to site C. Movement from C to B and iron-ligand bond formation involve low energy barriers and thus are very rapid processes in the wt protein.

  7. DIAGNÓSTICO DA ANEMIA INFECCIOSA EQÜINA - RELATO DE UM CASO OCORRIDO EM GOIÁS DIAGNOSIS OF INFECTIOUS EQUINE ANEMIA IN A CASE OCCURRED IN GOIÁS, BRAZIL

    Directory of Open Access Journals (Sweden)

    Lourival Pereira Nunes

    2007-09-01

    Full Text Available

    Trata o presente trabalho do primeiro caso diagnosticado de Anemia Infecciosa Eqüina, ocorrida em Goiás. O diagnóstico foi estabelecido com base em exames clínicos, laboratoriais e prova de inoculação.

    This paper presents the first diagnosis in Equine infectious Anemia in Goiás State — Brazil. The diagnosis was made after clinical and laboratorial examinations and inoculation test.

  8. Influence of nitrogen on the growth and the properties of InAs quantum dots; Einfluss von Stickstoff auf das Wachstum und die Eigenschaften von InAs-Quantenpunkten

    Energy Technology Data Exchange (ETDEWEB)

    Schumann, O.

    2004-11-01

    This work investigates the influence of nitrogen incorporation on the growth and the optical properties of InAs quantum dots on GaAs(001) substrates. On the basis of systematic growth interruptions it was shown that the large quantum dots nucleate at dislocations, which are already formed during the growth of the wetting layer. After solving the growth problems, the influence of different combinations of matrix layers on the structural and optical properties of the quantum dots was investigated in the second part of this work. The strain and bandgap of these layers were varied systematically. (orig.)

  9. The autoxidation activity of new mixed-ligand manganese and iron complexes with tripodal ligands

    OpenAIRE

    van Gorkum, R.; Berding, J.; Tooke, D.M.; Spek, A.L.; Reedijk, J.; Bouwman, E.

    2007-01-01

    The activity of new manganese and iron complexes of dianionic tripodal ligands in the autoxidation of ethyl linoleate (EL) is reported. EL consumption rates were monitored using time-resolved FTIR and the degree of oligomerisation was determined by SEC. Almost all complexes showed the same trend in the autoxidation of EL. After a short induction time, the reaction started at a relatively high constant rate; later, this rate changes to a lower rate, which was again constant and on average was ...

  10. Luminescence study of praseodymium complexes with selected phosphonate ligands

    Science.gov (United States)

    Pawlicki, G.; Lis, S.

    2011-08-01

    Spectroscopic properties of Pr(III) complexes with diethyl(phthalimidomethyl)phosphonate (DPIP) and diethyl(2-oxo-2phenylethyl)phosphonate (DEPP) ligands were studied using absorption and luminescence spectroscopy. Absorption spectra of praseodymium nitrate hexahydrate complexes with phosphonate ligands in acetonitrile solutions were measured and used to calculate oscillator strength values. Luminescence (excitation and emission) spectra of the Pr(III) complexes with DPIP and DEPP were measured in CH 3CN, DMSO, methanol and toluene solutions. The sensitized emission of Pr(III), observed from different excited states ( 3P 0 or 1D 2), resulted from the intramolecular energy transfer from the ligands to the emissive levels of Pr(III). The Pr(III) complexes with studied ligands were synthesized and their compositions, as Pr(DEPP) 2(NO 3) 3 and Pr(DPIP) 3(NO 3) 3, were confirmed by elemental analyses. Using IR and 31P NMR spectroscopy coordination mode of the ligands were described.

  11. Ligand specificity of nuclear hormone receptors: sifting through promiscuity.

    Science.gov (United States)

    Noy, Noa

    2007-11-27

    The superfamily of nuclear hormone receptors includes transcription factors that play key roles in regulating multiple biological functions during embryonic development and in adult tissues, as well as in many disease states. The quintessential characteristic of nuclear receptors, and the basis for the name of the family, is that their transcriptional activities can be regulated by small molecules, usually comprised of hydrophobic compounds. However, the endogenous ligands for approximately half of the members of the nuclear receptor family are unknown, and these receptors are thus designated as "orphan receptors". One class of orphan receptors encompasses receptors that display a broad ligand selectivity; i.e., they can promiscuously bind to and may be activated by multiple ligands. This characteristic complicates the identification of physiologically meaningful ligands that activate these receptors in vivo. Here, we discuss a few examples of promiscuous receptors and outline strategies that may be employed in shedding light on the nature of bona fide ligands for such receptors.

  12. Mathematical model for determining the binding constants between immunoglobulins, bivalent ligands, and monovalent ligands.

    Science.gov (United States)

    Mack, Eric T; Cummings, Linda; Perez-Castillejos, Raquel

    2011-02-01

    This paper analyzes the equilibria between immunoglobulins (R(2)), homo-bifunctional ligands (L(2)), monovalent ligands (I), and their complexes. We present a mathematical model that can be used to estimate the concentration of each species present in a mixture of R(2), L(2), and I, given the initial conditions defining the total concentration of R(2), L(2), I, and four dissociation constants (K(d)(inter), K(d)(intra), K(d)(mono), and α). This model is based on fewer assumptions than previous models and can be used to describe exactly a broad range of experimental conditions. A series of curves illustrates the dependence of the equilibria upon the total concentrations of receptors and ligands, and the dissociation constants. We provide a set of guidelines for the design and analysis of experiments with a focus on estimating the binding constants from experimental binding isotherms. Two analytical equations relate the conditions for maximum aggregation in this system to the binding constants. This model is a tool to quantify the binding of immunoglobulins to antigens and a guide to understanding and predicting the experimental data of assays and techniques that employ immunoglobulins.

  13. Regulation mechanisms of the FLT3-ligand after irradiation

    International Nuclear Information System (INIS)

    Prat-Lepesant, M.

    2005-06-01

    The hematopoietic compartment is one of the most severely damaged after chemotherapy, radiotherapy or accidental irradiations. Whatever its origin, the resulting damage to the bone marrow remains difficult to evaluate. Thus, it would be of great interest to get a biological indicator of residual hematopoiesis in order to adapt the treatment to each clinical situation. Recent results indicated that the plasma Flt3 ligand concentration was increased in patients suffering from either acquired or induced aplasia, suggesting that Flt3 ligand might be useful as a biological indicator of bone marrow status. We thus followed in a mouse model as well as in several clinical situations the variations in plasma Flt3 ligand concentration, after either homogeneous or heterogeneous irradiations. These variations were correlated to the number of hematopoietic progenitors and to other parameters such as duration and depth of pancytopenia. The results indicated that the concentration of Flt3 ligand in the blood reflects the bone marrow status, and that the follow-up of plasma Flt3 ligand concentration could give predictive information about the bone marrow function and the duration and severity of pancytopenia and thrombocytopenia. Nevertheless, the clinical use of Flt3 ligand as a biological indicator of bone marrow damage require the knowledge of the mechanisms regulating the variations in plasma Flt3 ligand concentration. We thus developed a study in the mouse model. The results indicated that the variations in plasma Flt3 ligand variations were not solely due to a balance between its production by lymphoid cells and its consumption by hematopoietic cells. Moreover, we showed that T lymphocytes are not the main regulator of plasma Flt3 ligand concentration as previously suggested, and that other cell types, possibly including bone marrow stromal cells, might be strongly implicated. These results also suggest that the Flt3 ligand is a main systemic regulator of hematopoiesis

  14. Developing Ligands for Palladium(II)-Catalyzed C–H Functionalization: Intimate Dialogue between Ligand and Substrate

    Science.gov (United States)

    Engle, Keary M.; Yu, Jin-Quan

    2013-01-01

    Homogeneous transition metal–catalyzed reactions are indispensable to all facets of modern chemical synthesis. It is thus difficult to imagine that for much of the early 20th century, the reactivity and selectivity of all known homogeneous metal catalysts paled in comparison to their heterogeneous and biological counterparts. In the intervening decades, advances in ligand design bridged this divide, such that today some of the most demanding bond-forming events are mediated by ligand-supported homogeneous metal species. While ligand design has propelled many areas of homogeneous catalysis, in the field of Pd(II)-catalyzed C–H functionalization, suitable ligand scaffolds are lacking, which has hampered the development of broadly practical transformations based on C–H functionalization logic. In this review, we offer an account of our research employing three ligand scaffolds, mono-N-protected amino acids, 2,6-disubstituted pyridines, and 2,2′-bipyridines, to address challenges posed by several synthetically versatile substrate classes. Drawing on this work, we discuss principles of ligand design, such as the need to match a ligand to a particular substrate class, and how ligand traits such as tunability and modularity can be advantageous in reaction discovery. PMID:23565982

  15. Gas adsorption and gas mixture separations using mixed-ligand MOF material

    Science.gov (United States)

    Hupp, Joseph T [Northfield, IL; Mulfort, Karen L [Chicago, IL; Snurr, Randall Q [Evanston, IL; Bae, Youn-Sang [Evanston, IL

    2011-01-04

    A method of separating a mixture of carbon dioxiode and hydrocarbon gas using a mixed-ligand, metal-organic framework (MOF) material having metal ions coordinated to carboxylate ligands and pyridyl ligands.

  16. Substituted biurets as uranophilic ligands: A facile DMSO-induced conversion of a 1:1 into a 2:1 uranyl-ligand complex

    Energy Technology Data Exchange (ETDEWEB)

    Potts, K.T.; O' Brien, J.J.; Tham, F.S. (Rensselaer Polytechnic Inst., Troy, NY (United States))

    1990-01-01

    1,5-Bis(6-(1-ethoxycarbonyl-3-thioureido)-2-pyridindiyl)biuret and uranyl acetate gave a crystalline 1:1 uranyl-ligand complex which, on crystallization from DMSO, underwent rearrangement to a crystalline 2:1 uranyl-ligand complex and a stoichiometric amount of the uncomplexed ligand. Spectral characteristics of these ligands and their uranyl complexes together with single crystal x-ray data for the uranyl-ligand complexes are described.

  17. Regulation mechanisms of the FLT3-ligand after irradiation; Mecanismes de regulation du FLT3-ligand apres irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Prat-Lepesant, M

    2005-06-15

    The hematopoietic compartment is one of the most severely damaged after chemotherapy, radiotherapy or accidental irradiations. Whatever its origin, the resulting damage to the bone marrow remains difficult to evaluate. Thus, it would be of great interest to get a biological indicator of residual hematopoiesis in order to adapt the treatment to each clinical situation. Recent results indicated that the plasma Flt3 ligand concentration was increased in patients suffering from either acquired or induced aplasia, suggesting that Flt3 ligand might be useful as a biological indicator of bone marrow status. We thus followed in a mouse model as well as in several clinical situations the variations in plasma Flt3 ligand concentration, after either homogeneous or heterogeneous irradiations. These variations were correlated to the number of hematopoietic progenitors and to other parameters such as duration and depth of pancytopenia. The results indicated that the concentration of Flt3 ligand in the blood reflects the bone marrow status, and that the follow-up of plasma Flt3 ligand concentration could give predictive information about the bone marrow function and the duration and severity of pancytopenia and thrombocytopenia. Nevertheless, the clinical use of Flt3 ligand as a biological indicator of bone marrow damage require the knowledge of the mechanisms regulating the variations in plasma Flt3 ligand concentration. We thus developed a study in the mouse model. The results indicated that the variations in plasma Flt3 ligand variations were not solely due to a balance between its production by lymphoid cells and its consumption by hematopoietic cells. Moreover, we showed that T lymphocytes are not the main regulator of plasma Flt3 ligand concentration as previously suggested, and that other cell types, possibly including bone marrow stromal cells, might be strongly implicated. These results also suggest that the Flt3 ligand is a main systemic regulator of hematopoiesis

  18. Identification of Soft Matter Binding Peptide Ligands Using Phage Display.

    Science.gov (United States)

    Günay, Kemal Arda; Klok, Harm-Anton

    2015-10-21

    Phage display is a powerful tool for the selection of highly affine, short peptide ligands. While originally primarily used for the identification of ligands to proteins, the scope of this technique has significantly expanded over the past two decades. Phage display nowadays is also increasingly applied to identify ligands that selectively bind with high affinity to a broad range of other substrates including natural and biological polymers as well as a variety of low-molecular-weight organic molecules. Such peptides are of interest for various reasons. The ability to selectively and with high affinity bind to the substrate of interest allows the conjugation or immobilization of, e.g., nanoparticles or biomolecules, or generally, facilitates interactions at materials interfaces. On the other hand, presentation of peptide ligands that selectively bind to low-molecular-weight organic materials is of interest for the development of sensor surfaces. The aim of this article is to highlight the opportunities provided by phage display for the identification of peptide ligands that bind to synthetic or natural polymer substrates or to small organic molecules. The article will first provide an overview of the different peptide ligands that have been identified by phage display that bind to these "soft matter" targets. The second part of the article will discuss the different characterization techniques that allow the determination of the affinity of the identified ligands to the respective substrates.

  19. Folding energetics of ligand binding proteins. I. Theoretical model.

    Science.gov (United States)

    Rösgen, J; Hinz, H J

    2001-03-02

    Heat capacity curves as obtained from differential scanning calorimetry are an outstanding source for molecular information on protein folding and ligand-binding energetics. However, deconvolution of C(p) data of proteins in the presence of ligands can be compromised by indeterminacies concerning the correct choice of the statistical thermodynamic ensemble. By convent, the assumption of constant free ligand concentration has been used to derive formulae for the enthalpy. Unless the ligand occurs at large excess, this assumption is incorrect. Still the relevant ensemble is the grand canonical ensemble. We derive formulae for both constraints, constancy of total or free ligand concentration and illustrate the equations by application to the typical equilibrium Nx N + x D + x. It is demonstrated that as long as the thermodynamic properties of the ligand can be completely corrected for by performing a reference measurement, the grand canonical approach provides the proper and mathematically significantly simpler choice. We demonstrate on the two cases of sequential or independent ligand-binding the fact, that similar binding mechanisms result in different and distinguishable heat capacity equations. Finally, we propose adequate strategies for DSC experiments as well as for obtaining first estimates of the characteristic thermodynamic parameters, which can be used as starting values in a global fit of DSC data. Copyright 2001 Academic Press.

  20. Effects of electrostatic interactions on ligand dissociation kinetics

    Science.gov (United States)

    Erbaş, Aykut; de la Cruz, Monica Olvera; Marko, John F.

    2018-02-01

    We study unbinding of multivalent cationic ligands from oppositely charged polymeric binding sites sparsely grafted on a flat neutral substrate. Our molecular dynamics simulations are suggested by single-molecule studies of protein-DNA interactions. We consider univalent salt concentrations spanning roughly a 1000-fold range, together with various concentrations of excess ligands in solution. To reveal the ionic effects on unbinding kinetics of spontaneous and facilitated dissociation mechanisms, we treat electrostatic interactions both at a Debye-Hückel (DH) (or implicit ions, i.e., use of an electrostatic potential with a prescribed decay length) level and by the more precise approach of considering all ionic species explicitly in the simulations. We find that the DH approach systematically overestimates unbinding rates, relative to the calculations where all ion pairs are present explicitly in solution, although many aspects of the two types of calculation are qualitatively similar. For facilitated dissociation (FD) (acceleration of unbinding by free ligands in solution) explicit-ion simulations lead to unbinding at lower free-ligand concentrations. Our simulations predict a variety of FD regimes as a function of free-ligand and ion concentrations; a particularly interesting regime is at intermediate concentrations of ligands where nonelectrostatic binding strength controls FD. We conclude that explicit-ion electrostatic modeling is an essential component to quantitatively tackle problems in molecular ligand dissociation, including nucleic-acid-binding proteins.

  1. Database of ligand-induced domain movements in enzymes

    Directory of Open Access Journals (Sweden)

    Hayward Steven

    2009-03-01

    Full Text Available Abstract Background Conformational change induced by the binding of a substrate or coenzyme is a poorly understood stage in the process of enzyme catalysed reactions. For enzymes that exhibit a domain movement, the conformational change can be clearly characterized and therefore the opportunity exists to gain an understanding of the mechanisms involved. The development of the non-redundant database of protein domain movements contains examples of ligand-induced domain movements in enzymes, but this valuable data has remained unexploited. Description The domain movements in the non-redundant database of protein domain movements are those found by applying the DynDom program to pairs of crystallographic structures contained in Protein Data Bank files. For each pair of structures cross-checking ligands in their Protein Data Bank files with the KEGG-LIGAND database and using methods that search for ligands that contact the enzyme in one conformation but not the other, the non-redundant database of protein domain movements was refined down to a set of 203 enzymes where a domain movement is apparently triggered by the binding of a functional ligand. For these cases, ligand binding information, including hydrogen bonds and salt-bridges between the ligand and specific residues on the enzyme is presented in the context of dynamical information such as the regions that form the dynamic domains, the hinge bending residues, and the hinge axes. Conclusion The presentation at a single website of data on interactions between a ligand and specific residues on the enzyme alongside data on the movement that these interactions induce, should lead to new insights into the mechanisms of these enzymes in particular, and help in trying to understand the general process of ligand-induced domain closure in enzymes. The website can be found at: http://www.cmp.uea.ac.uk/dyndom/enzymeList.do

  2. Capping layer modulation of composition of GaAs/In0.15Ga0.75As/InXGa1-XAs/GaAs quantum wells and InAs QD's emission

    Science.gov (United States)

    Vega-Macotela, L. G.; Torchynska, T.; Polupan, G.; Muñiz-García, P. I.

    2018-02-01

    The GaAs/In0.15Ga0.85As/InxGa1-xAs /GaAs quantum wells (QWs) with the InAs quantum dots (QDs) have been studied by means of photoluminescence and high resolution X ray diffraction (HR-XRD) methods. The QW structures are characterized by the different compositions of capping InxGa1-xAs layers with the parameter x from the range 0.10-0.25. The InxGa1-xAs composition varying is accompanied by the change non-monotonously of the PL intensity and peak positions of InAs QD emission. HR-XRD results have been used for the control the QW compositions. Numerical simulations of HR-XRD results have shown that the composition of quantum layers vary none monotonously in studied QD structures as well. The physical reasons of the mentioned optical and structural effects and their dependence on capping layer compositions have been discussed.

  3. Self-assembled InAs quantum dots. Properties, modification and emission processes; Selbstorganisierte InAs-Quantenpunkte. Eigenschaften, Modifizierung und Emissionsprozesse

    Energy Technology Data Exchange (ETDEWEB)

    Schramm, A.

    2007-09-06

    In this thesis, structural, optical as well as electronic properties of self-assembled InAs quantum dots (QD) were studied by means of atomic force microscopy (AFM), photoluminescence (PL), capacitance spectroscopy (CV) and capacitance transient spectroscopy (DLTS). The quantum dots were grown with molecular beam epitaxy (MBE) and embedded in Schottky diodes for electrical characterization. In this work growth aspects as well as the electronic structures of QD were discussed. By varying the QD growth parameters it is possible to control the structural, and thus the optical and electronic properties of QD. Two methods are presented. Adjusting the QD growth temperature leads either to small QD with a high areal density or to high QDs with a low density. The structural changes of the QD are reflected in the changes of the optical and electronic properties. The second method is to introduce a growth interruption after capping the QD with thin cap layers. It was shown that capping with AlAs leads to a well-developed alternative to control the QD height and thus the ground-state energies of the QD. A post-growth method modifying the QD properties ist rapid thermal annealing (RTA). Raising the RTA temperature causes a lifting of the QD energy states with respect to the GaAs band edge energy due to In/Ga intermixing processes. A further main part of this work covers the emission processes of charge carriers in QD. Thermal emission, thermally assisted tunneling, and pure tunneling emission are studied by capacitance transient spectroscopy techniques. In DLTS experiments a strong impact of the electric field on the activation energies of electrons was found interfering the correct determination of the QD level energies. This behaviour can be explained by a thermally assisted tunneling model. A modified model taking the Coulomb interaction of occupied QD into account describes the emission rates of the electrons. In order to avoid several emission pathes in the experiments

  4. Ligand and structure-based methodologies for the prediction of the activity of G protein-coupled receptor ligands

    Science.gov (United States)

    Costanzi, Stefano; Tikhonova, Irina G.; Harden, T. Kendall; Jacobson, Kenneth A.

    2009-11-01

    Accurate in silico models for the quantitative prediction of the activity of G protein-coupled receptor (GPCR) ligands would greatly facilitate the process of drug discovery and development. Several methodologies have been developed based on the properties of the ligands, the direct study of the receptor-ligand interactions, or a combination of both approaches. Ligand-based three-dimensional quantitative structure-activity relationships (3D-QSAR) techniques, not requiring knowledge of the receptor structure, have been historically the first to be applied to the prediction of the activity of GPCR ligands. They are generally endowed with robustness and good ranking ability; however they are highly dependent on training sets. Structure-based techniques generally do not provide the level of accuracy necessary to yield meaningful rankings when applied to GPCR homology models. However, they are essentially independent from training sets and have a sufficient level of accuracy to allow an effective discrimination between binders and nonbinders, thus qualifying as viable lead discovery tools. The combination of ligand and structure-based methodologies in the form of receptor-based 3D-QSAR and ligand and structure-based consensus models results in robust and accurate quantitative predictions. The contribution of the structure-based component to these combined approaches is expected to become more substantial and effective in the future, as more sophisticated scoring functions are developed and more detailed structural information on GPCRs is gathered.

  5. Entangled zinc-ditetrazolate frameworks involving in situ ligand synthesis and topological modulation by various secondary N-donor ligands

    International Nuclear Information System (INIS)

    Li Yunwu; Chen Weilin; Wang Yonghui; Li Yangguang; Wang Enbo

    2009-01-01

    The introduction of various secondary N-donor ligands into an in situ ditetrazolate-ligand synthesis system of terephthalonitrile, NaN 3 and ZnCl 2 led to the formation of three new entangled frameworks Zn(pdtz)(4,4'-bipy).3H 2 O (1), [Zn(pdtz)(bpp)] 2 .3H 2 O (2) and Zn(pdtz) 0.5 (N 3 )(2,2'-bipy) (3) (4,4'-bipy=4,4'-bipyridine; bpp=1,3-bis(4-pyridyl)propane; 2,2'-bipy=2,2'-bipyridine; H 2 pdtz=5,5'-1,4-phenylene-ditetrazole). The formation of pdtz 2- ligand involves the Sharpless [2+3] cycloaddition reaction between terephthalonitrile and NaN 3 in the presence of Zn 2+ ion as a Lewis-acid catalyst under hydrothermal conditions. Compound 1 exhibits a fivefold interpenetrating 3D framework based on the diamondoid topology. Compound 2 displays a twofold parallel interpenetrating framework based on the wavelike individual network. Compound 3 possesses a 2D puckered network. These new Zn-ditetrazolate frameworks are highly dependent on the modulation of different secondary N-donor ligands. Their luminescent properties were investigated. - Graphical abstract: Three new entangled frameworks were prepared by an in situ ditetrazolate-ligand synthesis system assisted with various auxiliary N-donor ligands. The entangled structures can be modulated by different secondary ligands.

  6. Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach

    Science.gov (United States)

    Lam, Polo C.-H.; Abagyan, Ruben; Totrov, Maxim

    2018-01-01

    Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking to multiple protein conformations, either from experimental X-ray structures or from in silico simulations. The success of ensemble docking often requires the careful selection of complementary protein conformations, through docking and scoring of known co-crystallized ligands. False positives, in which a ligand in a wrong pose achieves a better docking score than that of native pose, arise as additional protein conformations are added. In the current study, we developed a new ligand-biased ensemble receptor docking method and composite scoring function which combine the use of ligand-based atomic property field (APF) method with receptor structure-based docking. This method helps us to correctly dock 30 out of 36 ligands presented by the D3R docking challenge. For the six mis-docked ligands, the cognate receptor structures prove to be too different from the 40 available experimental Pocketome conformations used for docking and could be identified only by receptor sampling beyond experimentally explored conformational subspace.

  7. Formation of mixed ligand complexes of UO22+ involving some nitrogen and oxygen donor ligands

    International Nuclear Information System (INIS)

    Singh, Mamta; Ram Nayan

    1996-01-01

    The complexation reactions of UO 2 2+ ion with nitrogen and oxygen donor ligands, 1-amino-2-naphthol-4-sulphonic acid, o-aminophenol (ap), 2-hydroxybenzoic acid (sa), 3-carboxy-4-hydroxybenzenesulphonic acid (ss) and 1,2-dihydroxybenzene (ca) have been investigated in aqueous solution employing the pH-titration technique. Analysis of the experimental data recorded at 25 degC and at an ionic strength of 0.10 M KNO 3 indicates formation of binary, hydroxo and ternary complexes of uranium. Formation constant values of the existing species have been evaluated and the results have been discussed. (author). 21 refs., 2 figs., 2 tabs

  8. PET and Hormone Receptor Ligands in Breast Cancer

    National Research Council Canada - National Science Library

    Gemignani, Mary

    2006-01-01

    .... To investigate this further, this project's objectives are: To evaluate the use of estrogen-like ligands labeled with positron emitters in preoperatively determining the ER status of breast cancer using PET...

  9. Linkable thiocarbamoylbenzamidines as ligands for bioconjugation of Rhenium and Technetium

    International Nuclear Information System (INIS)

    Castillo Gomez, Juan Daniel

    2015-01-01

    Bioconjugation reactions with Rhenium and Technetium are of high importance for the development of novel radiopharmaceuticals for nuclear medicine. In this thesis the possibilities for bioconjugation using linkable Thiocarmbamoylbenzamidines as ligands for the complexation of Rhenium and Technetium were examined.

  10. Unique advantages of organometallic supporting ligands for uranium complexes

    International Nuclear Information System (INIS)

    Diaconescu, Paula L.; Garcia, Evan

    2014-01-01

    The objective of our research project was to study the reactivity of uranium complexes supported by ferrocene-based ligands. In addition, this research provides training of graduate students as the next generation of actinide scientists.

  11. Synthesis of symmetrical and non-symmetrical bivalent neurotransmitter ligands

    DEFF Research Database (Denmark)

    Stuhr-Hansen, Nicolai; Andersen, Jacob; Thygesen, Mikkel Boas

    2016-01-01

    A novel procedure for synthesis of bivalent neurotransmitter ligands was developed by reacting O-benzyl protected N-nosylated dopamine and serotonin with alkyl- or PEG-linked diols under Fukuyama-Mitsunobu conditions in the presence of DIAD/PPh3 generating three different bivalent neurotransmitter...... ligands in a one-pot reaction. The methodol. establishes a facile route towards bivalent neurotransmitter ligands, and libraries of in total 40 sym. and non-sym. bivalent and monovalent dopamine and serotonin compds. linked through alkyl or PEG spacers of varying length were prepd. Interestingly......, attempted synthesis of an O-tert-Bu analog of the N-nosylated serotonin precursor resulted in unexpected tert-butylations at the 1-, 2- and 6-positions of the indole skeleton. We found that upscaling of selected bivalent serotonin ligands was most efficiently performed via N,O-bis-nosyl-serotonin since...

  12. Mixed-ligand binuclear copper(II) complex of 5 ...

    Indian Academy of Sciences (India)

    ligand binuclear copper(II) complex of 5-methylsalicylaldehyde and 2,2 -bipyridyl: Synthesis, crystal structure, DNA binding and nuclease activity. PERUMAL GURUMOORTHYa, JAYARAM RAVICHANDRANa,b and AZIZ KALILUR RAHIMANa,∗.

  13. Identification of RNA-ligand interactions by affinity electrophoresis.

    Science.gov (United States)

    Boodram, Sherry N; Cho, Chul M; Tavares, Tony J; Johnson, Philip E

    2011-02-01

    We have developed an affinity electrophoresis method to screen for RNA-ligand interactions. Native polyacrylamide gels were polymerized in the absence and presence of different RNA binding molecules. Binding is indicated by a difference in mobility between the gel with ligand present and the gel with no ligand present. The utility of this method was demonstrated using the known interaction between the Escherichia coli ribosomal A-site RNA and different aminoglycoside ligands. The RNA-aminoglycoside interaction observed is dose dependent, and the affinity mirrors what is observed in solution. In addition, we used this method to gauge the affinity to different aminoglycoside molecules of an RNA molecule derived from the thymidylate synthase mRNA construct that contains a CC mismatch. Copyright © 2010 Elsevier Inc. All rights reserved.

  14. Synthesis and Catalytic Activity of Two New Cyclic Tetraaza Ligands

    Directory of Open Access Journals (Sweden)

    Burkhard König

    2003-05-01

    Full Text Available Two new chiral cyclic tetraaza ligands were synthesized and characterized. Their catalytic activity was tested in the asymmetric addition of diethylzinc to benzaldehyde. The expected secondary alcohol was obtained in moderate yields, but with very low enantioselectivity.

  15. Specific activity of radioiodine-labelled human chorionic gonadotropin ligand

    International Nuclear Information System (INIS)

    Crespi, M.; Kay, G.W.; Van der Walt, L.A.

    1983-01-01

    The article deals with the determination of the specific activity of radioiodine-labbelled human chorionic gonadotropin ligand. The iodiation of human chorionic gonadotropin and the counting efficiency of 125 I are discussed

  16. related apoptosis-inducing ligand in transplastomic tobacco

    African Journals Online (AJOL)

    -inducing ligand (sTRAIL) can, as the whole length TRAIL protein, bind with its receptors and specifically induce the apoptosis of cancer cells; therefore, it has been developed as a potential therapeutic agent for various cancer treatments.

  17. Epibatidine-derivatives: ligands for the neuronal nicotinic acetylcholine receptor

    International Nuclear Information System (INIS)

    Westera, G.; Patt, J.T.; Jankowski, K.; Bertrand, D.; Spang, J.; Schubiger, P.A.

    1997-01-01

    Epibatidine, isolated from the Ecuadorian frog Epipedobates tricolar, has been synthesized. 11 C-N-methyl derivate is investigated as useful nicotinergic receptor ligand by electrophysiological methods and in vivo mice experiments. (author) 2 figs., 7 refs

  18. Unique advantages of organometallic supporting ligands for uranium complexes

    Energy Technology Data Exchange (ETDEWEB)

    Diaconescu, Paula L. [Univ. of California, Los Angeles, CA (United States); Garcia, Evan [Univ. of California, Los Angeles, CA (United States)

    2014-05-31

    The objective of our research project was to study the reactivity of uranium complexes supported by ferrocene-based ligands. In addition, this research provides training of graduate students as the next generation of actinide scientists.

  19. The Foundations of Protein-Ligand Interaction

    Science.gov (United States)

    Klebe, Gerhard

    For the specific design of a drug we must first answer the question: How does a drug achieve its activity? An active ingredient must, in order to develop its action, bind to a particular target molecule in the body. Usually this is a protein, but also nucleic acids in the form of RNA and DNA can be target structures for active agents. The most important condition for binding is at first that the active agent exhibits the correct size and shape in order to optimally fit into a cavity exposed to the surface of the protein, the "bindingpocket". It is further necessary for the surface properties of the ligand and protein to be mutually compatible to form specific interactions. In 1894 Emil Fischer compared the exact fit of a substrate for the catalytic centre of an enzyme with the picture of a "lock-and-key". Paul Ehrlich coined in 1913 "Corpora non agunt nisi fixata", literally "bodies do not work when they are not bound". He wanted to imply that active agents that are meant to kill bacteria or parasites must be "fixed" by them, i.e. linked to their structures. Both concepts form the starting point for any rational concept in the development of active pharmaceutical ingredients. In many respects they still apply today. A drug must, after being administered, reach its target and interact with a biological macromolecule. Specific agents have a large affinity and sufficient selectivity to bind to the macromolecule's active site. This is the only way they can develop the desired biological activity without side-effects.

  20. Dysprosium complexes with the tetraphenylporphyrin macrocyclic ligand

    International Nuclear Information System (INIS)

    Martinez M, V.; Padilla, J.; Ramirez, F.M.

    1992-04-01

    In this report, the results obtained on the synthesis, characterization and study of the chemical behavior of dysprosium complex with the acetylacetone chelating agent (Hacac) and the tetraphenylporphyrin macrocyclic ligand (H 2 TFP) are given. Based on the literature but according to our necessities and interest, the appropriate methodology settled down from the synthesis of prime matters until the obtaining and characterization of the products. The acetyl acetonate complex was obtained of mono hydrated dysprosium [Dy(acac) 3 . H 2 0] and trihydrated [Dy(acac) 3 .3 H 2 0], the mono tetra phenyl porphyrinate [Dy(TFP)(acac). 2 ac] the double sandwich of the dysprosium porphyrinate [Dy(TFP) 2 ] and the triple sandwich of the dysprosium porphyrinate [Dy(TFP) 3 . 2 TCB] (TCB = trichlorobenzene). Its were characterized by their melting points, solubility, IR, UV, TGA and DTA both first and besides the techniques already mentioned for NMR'H, RPE and Magnetic susceptibility the three last complexes. From the spectroscopic point of view, IR and RPE its suggested the existence of a complex of inverse mixed valence [Dy(TFP) 2- (TFP) 1- ] for the Dy(TFP) 2 as a result of the existence of the free radical (TFP' 1- and that it was not in none of the other porphyrin compounds. In the NMR'H spectra of the compounds were not observed signals in the region from 0 to 10 ppm that which shows that the dysprosium complexes in special those of the porphyrin type are highly paramagnetic and its could be used as displacement reagents, creators of images and contrast agents of great utility in these days in studies of NMR, technique today by today used in medical diagnoses. (Author)

  1. Metallogel formation in aqueous DMSO by perfluoroalkyl decorated terpyridine ligands.

    Science.gov (United States)

    Tatikonda, Rajendhraprasad; Bhowmik, Sandip; Rissanen, Kari; Haukka, Matti; Cametti, Massimo

    2016-08-09

    Terpyridine based ligands 1 and 2, decorated with a C8F17 perfluorinated tag, are able to form stable thermoreversible gels in the presence of several d-block metal chloride salts. The gel systems obtained have been characterized by NMR, X-ray diffraction, electron microscopies and Tgel experiments in order to gain insights into the observed different behaviour of the two similar ligands, also in terms of the effect of additional common anionic species.

  2. Reversible Size Control of Silver Nanoclusters via Ligand-exchange

    KAUST Repository

    Bootharaju, Megalamane Siddaramappa

    2015-05-21

    The properties of atomically monodisperse noble metal nanoclusters (NCs) are intricately intertwined with their precise molecular formula. The vast majority of size-specific NC syntheses start from the reduction of the metal salt and thiol ligand mixture. Only in gold was it recently shown that ligand-exchange could induce the growth of NCs from one atomically precise species to another; a process of yet unknown reversibility. Here, we present a process for the ligand-exchange-induced growth of atomically precise silver NCs, in a biphasic liquid-liquid system, which is particularly of interest because of its complete reversibility and ability to occur at room temperature. We explore this phenomenon in-depth using Ag35(SG)18 [SG= glutathionate] and Ag44(4-FTP)30 [4-FTP= 4-fluorothiophenol] as model systems. We show that the ligand-exchange conversion of Ag35(SG)18 into Ag44(4-FTP)30 is rapid (< 5 min) and direct, while the reverse process proceeds slowly through intermediate cluster sizes. We adapt a recently developed theory of reverse Ostwald ripening to model the NCs’ interconvertibility. The model’s predictions are in good agreement with the experimental observations, and they highlight the importance of small changes in the ligand-metal binding energy in determining the final equilibrium NC size. Based on the insight provided by this model, we demonstrated experimentally that by varying the choice of ligands, ligand-exchange can be used to obtain different sized NCs. The findings in this work establish ligand-exchange as a versatile tool for tuning cluster sizes.

  3. Reaction chemistry and ligand exchange at cadmium selenide nanocrystal surfaces

    Energy Technology Data Exchange (ETDEWEB)

    Owen, Jonathan; Park, Jungwon; Trudeau, Paul-Emile; Alivisatos, A. Paul

    2008-12-02

    Chemical modification of nanocrystal surfaces is fundamentally important to their assembly, their implementation in biology and medicine, and greatly impacts their electrical and optical properties. However, it remains a major challenge owing to a lack of analytical tools to directly determine nanoparticle surface structure. Early nuclear magnetic resonance (NMR) and X-ray photoelectron spectroscopy (XPS) studies of CdSe nanocrystals prepared in tri-n-octylphosphine oxide (1) and tri-n-octylphosphine (2), suggested these coordinating solvents are datively bound to the particle surface. However, assigning the broad NMR resonances of surface-bound ligands is complicated by significant concentrations of phosphorus-containing impurities in commercial sources of 1, and XPS provides only limited information about the nature of the phosphorus containing molecules in the sample. More recent reports have shown the surface ligands of CdSe nanocrystals prepared in technical grade 1, and in the presence of alkylphosphonic acids, include phosphonic and phosphinic acids. These studies do not, however, distinguish whether these ligands are bound datively, as neutral, L-type ligands, or by X-type interaction of an anionic phosphonate/phosphinate moiety with a surface Cd{sup 2+} ion. Answering this question would help clarify why ligand exchange with such particles does not proceed generally as expected based on a L-type ligand model. By using reagents with reactive silicon-chalcogen and silicon-chlorine bonds to cleave the ligands from the nanocrystal surface, we show that our CdSe and CdSe/ZnS core-shell nanocrystal surfaces are likely terminated by X-type binding of alkylphosphonate ligands to a layer of Cd{sup 2+}/Zn{sup 2+} ions, rather than by dative interactions. Further, we provide spectroscopic evidence that 1 and 2 are not coordinated to our purified nanocrystals.

  4. Tetrapyrroles as Endogenous TSPO Ligands in Eukaryotes and Prokaryotes: Comparisons with Synthetic Ligands

    Directory of Open Access Journals (Sweden)

    Leo Veenman

    2016-06-01

    Full Text Available The 18 kDa translocator protein (TSPO is highly 0conserved in eukaryotes and prokaryotes. Since its discovery in 1977, numerous studies established the TSPO’s importance for life essential functions. For these studies, synthetic TSPO ligands typically are applied. Tetrapyrroles present endogenous ligands for the TSPO. Tetrapyrroles are also evolutionarily conserved and regulate multiple functions. TSPO and tetrapyrroles regulate each other. In animals TSPO-tetrapyrrole interactions range from effects on embryonic development to metabolism, programmed cell death, response to stress, injury and disease, and even to life span extension. In animals TSPOs are primarily located in mitochondria. In plants TSPOs are also present in plastids, the nuclear fraction, the endoplasmic reticulum, and Golgi stacks. This may contribute to translocation of tetrapyrrole intermediates across organelles’ membranes. As in animals, plant TSPO binds heme and protoporphyrin IX. TSPO-tetrapyrrole interactions in plants appear to relate to development as well as stress conditions, including salt tolerance, abscisic acid-induced stress, reactive oxygen species homeostasis, and finally cell death regulation. In bacteria, TSPO is important for switching from aerobic to anaerobic metabolism, including the regulation of photosynthesis. As in mitochondria, in bacteria TSPO is located in the outer membrane. TSPO-tetrapyrrole interactions may be part of the establishment of the bacterial-eukaryote relationships, i.e., mitochondrial-eukaryote and plastid-plant endosymbiotic relationships.

  5. Discovery of GPCR ligands for probing signal transduction pathways.

    Science.gov (United States)

    Brogi, Simone; Tafi, Andrea; Désaubry, Laurent; Nebigil, Canan G

    2014-01-01

    G protein-coupled receptors (GPCRs) are seven integral transmembrane proteins that are the primary targets of almost 30% of approved drugs and continue to represent a major focus of pharmaceutical research. All of GPCR targeted medicines were discovered by classical medicinal chemistry approaches. After the first GPCR crystal structures were determined, the docking screens using these structures lead to discovery of more novel and potent ligands. There are over 360 pharmaceutically relevant GPCRs in the human genome and to date about only 30 of structures have been determined. For these reasons, computational techniques such as homology modeling and molecular dynamics simulations have proven their usefulness to explore the structure and function of GPCRs. Furthermore, structure-based drug design and in silico screening (High Throughput Docking) are still the most common computational procedures in GPCRs drug discovery. Moreover, ligand-based methods such as three-dimensional quantitative structure-selectivity relationships, are the ideal molecular modeling approaches to rationalize the activity of tested GPCR ligands and identify novel GPCR ligands. In this review, we discuss the most recent advances for the computational approaches to effectively guide selectivity and affinity of ligands. We also describe novel approaches in medicinal chemistry, such as the development of biased agonists, allosteric modulators, and bivalent ligands for class A GPCRs. Furthermore, we highlight some knockout mice models in discovering biased signaling selectivity.

  6. Discovery of GPCR ligands for probing signal transduction pathways

    Science.gov (United States)

    Brogi, Simone; Tafi, Andrea; Désaubry, Laurent; Nebigil, Canan G.

    2014-01-01

    G protein-coupled receptors (GPCRs) are seven integral transmembrane proteins that are the primary targets of almost 30% of approved drugs and continue to represent a major focus of pharmaceutical research. All of GPCR targeted medicines were discovered by classical medicinal chemistry approaches. After the first GPCR crystal structures were determined, the docking screens using these structures lead to discovery of more novel and potent ligands. There are over 360 pharmaceutically relevant GPCRs in the human genome and to date about only 30 of structures have been determined. For these reasons, computational techniques such as homology modeling and molecular dynamics simulations have proven their usefulness to explore the structure and function of GPCRs. Furthermore, structure-based drug design and in silico screening (High Throughput Docking) are still the most common computational procedures in GPCRs drug discovery. Moreover, ligand-based methods such as three-dimensional quantitative structure–selectivity relationships, are the ideal molecular modeling approaches to rationalize the activity of tested GPCR ligands and identify novel GPCR ligands. In this review, we discuss the most recent advances for the computational approaches to effectively guide selectivity and affinity of ligands. We also describe novel approaches in medicinal chemistry, such as the development of biased agonists, allosteric modulators, and bivalent ligands for class A GPCRs. Furthermore, we highlight some knockout mice models in discovering biased signaling selectivity. PMID:25506327

  7. Predicting Efficient Antenna Ligands for Tb(III) Emission

    Energy Technology Data Exchange (ETDEWEB)

    Samuel, Amanda P.S.; Xu, Jide; Raymond, Kenneth

    2008-10-06

    A series of highly luminescent Tb(III) complexes of para-substituted 2-hydroxyisophthalamide ligands (5LI-IAM-X) has been prepared (X = H, CH{sub 3}, (C=O)NHCH{sub 3}, SO{sub 3}{sup -}, NO{sub 2}, OCH{sub 3}, F, Cl, Br) to probe the effect of substituting the isophthalamide ring on ligand and Tb(III) emission in order to establish a method for predicting the effects of chromophore modification on Tb(III) luminescence. The energies of the ligand singlet and triplet excited states are found to increase linearly with the {pi}-withdrawing ability of the substituent. The experimental results are supported by time-dependent density functional theory (TD-DFT) calculations performed on model systems, which predict ligand singlet and triplet energies within {approx}5% of the experimental values. The quantum yield ({Phi}) values of the Tb(III) complex increases with the triplet energy of the ligand, which is in part due to the decreased non-radiative deactivation caused by thermal repopulation of the triplet. Together, the experimental and theoretical results serve as a predictive tool that can be used to guide the synthesis of ligands used to sensitize lanthanide luminescence.

  8. Ligand exchange in quaternary alloyed nanocrystals--a spectroscopic study.

    Science.gov (United States)

    Gabka, Grzegorz; Bujak, Piotr; Giedyk, Kamila; Kotwica, Kamil; Ostrowski, Andrzej; Malinowska, Karolina; Lisowski, Wojciech; Sobczak, Janusz W; Pron, Adam

    2014-11-14

    Exchange of initial, predominantly stearate ligands for pyridine in the first step and butylamine (BA) or 11-mercaptoundecanoic acid (MUA) in the second one was studied for alloyed quaternary Cu-In-Zn-S nanocrystals. The NMR results enabled us to demonstrate, for the first time, direct binding of the pyridine labile ligand to the nanocrystal surface as evidenced by paramagnetic shifts of the three signals attributed to its protons to 7.58, 7.95 and 8.75 ppm. XPS investigations indicated, in turn, a significant change in the composition of the nanocrystal surface upon the exchange of initial ligands for pyridine, which being enriched in indium in the 'as prepared' form became enriched in zinc after pyridine binding. This finding indicated that the first step of ligand exchange had to involve the removal of the surface layer enriched in indium with simultaneous exposure of a new, zinc-enriched layer. In the second ligand exchange step (replacement of pyridine with BA or MUA) the changes in the nanocrystal surface compositions were much less significant. The presence of zinc in the nanocrystal surface layer turned out necessary for effective binding of pyridine as shown by a comparative study of ligand exchange in Cu-In-Zn-S, Ag-In-Zn-S and CuInS2, carried out by complementary XPS and NMR investigations.

  9. A Ferrocene-Based Catecholamide Ligand: the Consequences of Ligand Swivel for Directed Supramolecular Self-Assembly

    Energy Technology Data Exchange (ETDEWEB)

    Mugridge, Jeffrey; Fiedler, Dorothea; Raymond, Kenneth

    2010-02-04

    A ferrocene-based biscatecholamide ligand was prepared and investigated for the formation of metal-ligand supramolecular assemblies with different metals. Reaction with Ge(IV) resulted in the formation of a variety of Ge{sub n}L{sub m} coordination complexes, including [Ge{sub 2}L{sub 3}]{sup 4-} and [Ge{sub 2}L{sub 2}({mu}-OMe){sub 2}]{sup 2-}. The ligand's ability to swivel about the ferrocenyl linker and adopt different conformations accounts for formation of many different Ge{sub n}L{sub m} species. This study demonstrates why conformational ligand rigidity is essential in the rational design and directed self-assembly of supramolecular complexes.

  10. Structural, magnetic, and lattice-dynamical interface properties of epitactical iron films on InAs(001) and GaAs(001) substrates; Strukturelle, magnetische und gitterdynamische Grenzflaecheneigenschaften von epitaktischen Eisenfilmen auf InAs(001)- und GaAs(001)-Substraten

    Energy Technology Data Exchange (ETDEWEB)

    Peters, Robert

    2009-07-14

    In this thesis the structure, magnetism and interface properties of ferromagnet-semiconductor hybrid structures were investigated. The main goal of this thesis was to obtain information on physical properties at the interface between a ferromagnetic metal and a III-V semiconductor (SC). For this purpose Fe films that serve as ferromagnetic contacts were deposited in ultrahigh vacuum (UHV) on InAs(001) and GaAs(001) substrates, respectively, and investigated. Both systems are interesting model systems with respect to electrical spin injection from a ferromagnetic metal into a semiconductor. In order for spin injection to occur, it is known that a Schottky barrier must form at the Fe/SC interface. Film growth and film structure were investigated in-situ in UHV by electron diffraction (RHEED) and ex-situ by X-ray diffraction. For determining the magnetic properties {sup 57}Fe conversion electron Moessbauer spectroscopy (CEMS) combines with {sup 57}Fe probe-layer technique was employed at different temperatures. Further, the partial Fe phonon density of states (PDOS) at the Fe/InAs (001) interface was determined by nuclear resonant inelastic X-ray scattering (NRIXS) from a {sup 57}Fe probe-layer. The CEM spectra (at room temperature) provided relatively high values of the average hyperfine magnetic field of left angle B{sub hf} right angle {proportional_to} 27 T and of the most-probable hyperfine magnetic field of B{sub hf,} {sub peak} {proportional_to} 30 T. This provides evidence for relativ high average Fe magnetic moments of {proportional_to} 1.8 {mu}{sub B}. The partial Fe phonon density of states (PDOS) at the Fe/InAs(001) interface is remarkably modified as compared to that of bulk bcc Fe. Using magnetometry and {sup 57}Fe CEMS, a strong temperature dependent magnetization directions was observed for Fe/Tb multilayers on InAs(001). Furthermore it is shown that such Fe/Tb multilayers on p-InAs(001) with perpendicular spin texture are useful as potential

  11. Secondary ligand-directed assembly of Co(II) coordination polymers based on a pyridine carboxylate ligand

    International Nuclear Information System (INIS)

    Cao, Ke-Li; Zhang, Yi-Ping; Cai, Yi-Ni; Xu, Xiao-Wei; Feng, Yun-Long

    2014-01-01

    To investigate the influence of hydrogen bonds and secondary ligands on the structures and properties of the resulting frameworks, five new Co(II) compounds have been synthesized by the reactions of Co(II) salts and 3,5-bis(pyridin-4-ylmethoxy)benzoic acid (HL) with four rationally selected dicarboxylic acid ligands. Without secondary ligand, we got one compound [CoL 2 (H 2 O) 2 ] n ·2nH 2 O (1), which possesses a 1D chain structure. In the presence of ancillary ligands, namely, 1,3-adamantanedicarboxylic acid (H 2 adbc), terephthalic acid (H 2 tpa), thiophene-2,5-dicarboxylic acid (H 2 tdc) and 1,4-benzenedithioacetic acid (H 2 bdtc), four 3D structures [Co 2 L 2 (adbc)] n ·nH 2 O (2), [Co 2 L 2 (tpa)] n (3), [Co 2 L 2 (tdc)] n (4), [Co 2 L 2 (bdtc)(H 2 O)] n (5) were obtained, respectively. It can be observed from the architectures of 1–5 that hydrogen bonds and secondary ligands both have great effects on the spatial connective fashions, resulting in the formation of various dimensional compounds. The XRPD, TGA data of title polymers and the magnetic properties for 2 and 5 have also been investigated. - Graphical abstract: The structural differences show that the ancillary ligands have great effects on the spatial connective fashions, resulting in the formation of various dimensional compounds. - Highlights: • Five new Co(II) coordination polymers have been synthesized by solvothermal reactions based on 3,5-bis(pyridin-4-ylmethoxy)benzoic acid (HL). • The long-flexible ligand (HL) is a good candidate to produce interpenetrating architectures. • The secondary dicarboxylic acid ligands play important roles in the spatial connective fashions and the formation of various dimensional compounds. • The magnetism studies show that both 2 and 5 exhibit antiferromagnetic interactions

  12. Integration of screening and identifying ligand(s) from medicinal plant extracts based on target recognition by using NMR spectroscopy

    OpenAIRE

    sprotocols

    2015-01-01

    Authors: Yalin Tang, Qian Shang, Junfeng Xiang, Qianfan Yang, Qiuju Zhou, Lin Li, Hong Zhang, Qian Li, Hongxia Sun, Aijiao Guan, Wei Jiang & Wei Gai ### Abstract This protocol presents the screening of ligand(s) from medicinal plant extracts based on target recognition by using NMR spectroscopy. A detailed description of sample preparation and analysis process is provided. NMR spectroscopies described here are 1H NMR, diffusion-ordered spectroscopy (DOSY), relaxation-edited NMR, 1H–1...

  13. An Analysis of Central Residues Between Ligand-Bound and Ligand-Free Protein Structures Based on Network Approach.

    Science.gov (United States)

    Amala, Arumugam; Emerson, Isacc Arnold

    2017-08-01

    Depiction of protein structures as networks of interacting residues has enabled us to understand the structure and function of the protein. Previous investigations on closeness centrality have identified protein functional sites from three- dimensional structures. It is well recognized that ligand binding to a receptor protein induces a wide range of structural changes. An interesting question is how central residues function during conformational changes triggered during ligand binding? The aim of this study is to comprehend at what extent central residues change during ligand binding to receptor proteins. To determine this, we examined 37 pairs of protein structures consisting of ligand-bound and ligand-free forms. These protein structures were modelled as an undirected network and significant central residues were obtained using residue centrality measures. In addition to these, the basic network parameters were also analysed. On analysing the residue centrality measures, we observed that 60% of central residues were common in both the ligand-bound and ligand-free states. The geometry of the central residues revealed that they were situated closer to the protein center of the mass. Finally, we demonstrated the effectiveness of central residues in amino acids substitutions and in the evolution itself. The closeness centrality was also analyzed among different protein domain sizes and the values gradually declined from single-domains to multi-domain proteins suggesting that the network has potential for hierarchical organization. Betweenness centrality measure was also used to determine the central residues and 31% of these residues were common between the holo/apo states. Findings reveal that central residues play a significant role in determining the functional properties of proteins. These results have implications in predicting binding/active site residues, specifically in the context of drug designing, if additional information concerning ligand binding is

  14. A thermal responsive affinity ligand for precipitation of sialylated proteins

    Directory of Open Access Journals (Sweden)

    Lindsay Arnold

    2016-01-01

    Full Text Available We report here the development of a thermal responsive affinity ligand specific to sialic acid, sialic acid containing oligosaccharides, glycoproteins, and other sialylated glycoconjugates. The ligand is a fusion protein of 40 repeats of pentapeptide of an elastin like polymer (ELP and the 21 kD sialic acid binding domain of a Vibrio cholera neuraminidase (VCNA. For cost-effective synthesis, the fusion protein was targeted to the periplasmic space of an E. coli lpp deletion mutant, resulting in its secretion to the growth medium. A pre-induction heat-shock step at 42 ˚C for 20 minutes was necessary to achieve high level expression of the ligand. Under optimized induction condition (18 ˚C, 0.1 mM IPTG and 48 hours of post-induction cultivation, the ligand was produced to about 100 mg/L. The ligand exhibited a transition temperature of 52 ˚C, which could be depressed to 37 ˚C with the addition of 0.5 M NaCl. Using fetuin as a model sialylated protein, the ligand was applied in an affinity precipitation process to illustrate its potential application in glycoprotein isolation. The ligand captured 100% fetuin from an aqueous solution when the molar ratio of ligand to fetuin was 10 to 1, which was lower than the expected for full titration of sialic acid on the glycoprotein by the lectin. Elution of fetuin from ligand was achieved with PBS buffer containing 2 mM sialic acid. To evaluate how protein and other contaminants influence the recovery of sialylated proteins, CHO medium was spiked into the fetuin solution. The predominant protein species in CHO medium was found to be albumin. Although its removal of over 94% was evident, purified fetuin contained some albumin due to its over-abundance. Additional experiments with albumin contaminant of varying concentrations showed that below 1 mg/L, albumin had no impact on the affinity precipitation, whereas above 10 mg/L, some albumin was co-purified with fetuin. However, even at 50 mg/ml, fetuin

  15. Designer ligands. Part 14. Novel Mn(lI), Ni(II) and Zn(II) complexes of benzamide- and biphenyl-derived ligands

    CSIR Research Space (South Africa)

    Wellington, Kevin W

    2009-01-01

    Full Text Available Manganese (II), nickel (II) and zinc (II) complexes have been prepared using various benzamideand biphenyl-derived ligands; their structures have been investigated using infrared spectroscopy and it is apparent that, depending on the ligand...

  16. Ligand-based virtual screening under partial shape constraints

    Science.gov (United States)

    von Behren, Mathias M.; Rarey, Matthias

    2017-04-01

    Ligand-based virtual screening has proven to be a viable technology during the search for new lead structures in drug discovery. Despite the rapidly increasing number of published methods, meaningful shape matching as well as ligand and target flexibility still remain open challenges. In this work, we analyze the influence of knowledge-based sterical constraints on the performance of the recently published ligand-based virtual screening method mRAISE. We introduce the concept of partial shape matching enabling a more differentiated view on chemical structure. The new method is integrated into the LBVS tool mRAISE providing multiple options for such constraints. The applied constraints can either be derived automatically from a protein-ligand complex structure or by manual selection of ligand atoms. In this way, the descriptor directly encodes the fit of a ligand into the binding site. Furthermore, the conservation of close contacts between the binding site surface and the query ligand can be enforced. We validated our new method on the DUD and DUD-E datasets. Although the statistical performance remains on the same level, detailed analysis reveal that for certain and especially very flexible targets a significant improvement can be achieved. This is further highlighted looking at the quality of calculated molecular alignments using the recently introduced mRAISE dataset. The new partial shape constraints improved the overall quality of molecular alignments especially for difficult targets with highly flexible or different sized molecules. The software tool mRAISE is freely available on Linux operating systems for evaluation purposes and academic use (see http://www.zbh.uni-hamburg.de/raise).

  17. 2 : 2 Fe(III): ligand and "adamantane core" 4 : 2 Fe(III): ligand (hydr)oxo complexes of an acyclic ditopic ligand

    DEFF Research Database (Denmark)

    Ghiladi, Morten; Larsen, Frank B.; McKenzie, Christine J.

    2005-01-01

    bond lengths of the two different octahedral iron sites: Fe -mu-OH, 1.953( 5), 2.013( 5) angstrom and Fe-mu-O, 1.803( 5), 1.802( 5) angstrom. The difference in ligand environment is too small for allowing Mossbauer spectroscopy to distinguish between the two crystallographically independent Fe sites...

  18. Microassay for measurement of binding of radiolabelled ligands to cell surface molecules

    International Nuclear Information System (INIS)

    Woof, J.M.; Burton, D.R.

    1988-01-01

    An improved technique for measuring the binding of radiolabelled ligands to cell surface molecules has been developed by modification of a procedure using centrifugation through a water-immiscible oil to separate free and cell-bound ligand. It maximises the percentage of ligand bound since cell-bound and free ligand can be separated easily and reproducibly even when very small reaction volumes are used. This permits low levels of ligand radiolabelling and relatively low numbers of cells to be used

  19. Ligand-specific conformational changes in the alpha1 glycine receptor ligand-binding domain

    DEFF Research Database (Denmark)

    Pless, Stephan Alexander; Lynch, Joseph W

    2009-01-01

    , and by the antagonist, strychnine. Voltage-clamp fluorometry involves labeling introduced cysteines with environmentally sensitive fluorophores and inferring structural rearrangements from ligand-induced fluorescence changes. In the inner beta-sheet, we labeled residues in loop 2 and in binding domain loops D and E....... At each position, strychnine and glycine induced distinct maximal fluorescence responses. The pre-M1 domain responded similarly; at each of four labeled positions glycine produced a strong fluorescence signal, whereas strychnine did not. This suggests that glycine induces conformational changes...... in the inner beta-sheet and pre-M1 domain that may be important for activation, desensitization, or both. In contrast, most labeled residues in loops C and F yielded fluorescence changes identical in magnitude for glycine and strychnine. A notable exception was H201C in loop C. This labeled residue responded...

  20. Strain engineering of quantum dots for long wavelength emission: Photoluminescence from self-assembled InAs quantum dots grown on GaAs(001) at wavelengths over 1.55 μm

    International Nuclear Information System (INIS)

    Shimomura, K.; Kamiya, I.

    2015-01-01

    Photoluminescence (PL) at wavelengths over 1.55 μm from self-assembled InAs quantum dots (QDs) grown on GaAs(001) is observed at room temperature (RT) and 4 K using a bilayer structure with thin cap. The PL peak has been known to redshift with decreasing cap layer thickness, although accompanying intensity decrease and peak broadening. With our strain-controlled bilayer structure, the PL intensity can be comparable to the ordinary QDs while realizing peak emission wavelength of 1.61 μm at 4 K and 1.73 μm at RT. The key issue lies in the control of strain not only in the QDs but also in the cap layer. By combining with underlying seed QD layer, we realize strain-driven bandgap engineering through control of strain in the QD and cap layers

  1. Aluminum complexes of the redox-active [ONO] pincer ligand.

    Science.gov (United States)

    Szigethy, Géza; Heyduk, Alan F

    2012-07-14

    A series of aluminum complexes containing the tridentate, redox-active ligand bis(3,5-di-tert-butyl-2-phenol)amine ([ONO]H(3)) in three different oxidation states were synthesized. The aluminum halide salts AlCl(3) and AlBr(3) were reacted with the doubly deprotonated form of the ligand to afford five-coordinate [ONHO(cat)]AlX(solv) complexes (1a, X = Cl, solv = OEt(2); 1b, X = Br, solv = THF), each having a trigonal bipyramidal coordination geometry at the aluminum and containing the [ONHO(cat)](2-) ligand with a protonated, sp(3)-hybridized nitrogen donor. The [ONO] ligand platform may also be added to aluminum through the use of the oxidized ligand salt [ONO(q)]K, which was reacted with AlCl(3) in the presence of either diphenylacetylacetonate (acacPh(2)(-)) or 8-oxyquinoline (quinO(-)) to afford [ONO(q)]Al(acacPh(2))Cl (2) or [ONO(q)]Al(quinO)Cl (3), respectively, with well-defined [ONO(q)](-) ligands. Quinonate complexes 2 and 3 were reduced by one electron to afford the corresponding complexes K{[ONO(sq)]Al(acacPh(2))(py)} (4) and K{[ONO(sq)]Al(quinO)(py)} (5), respectively, containing well-defined [ONO(sq)](2-) ligands. The addition of tetrachloro-1,2-quinone to 1a in the presence of pyridine resulted in the expulsion of HCl and the formation of an aluminum complex with two different redox active ligands, [ONO]Al(o-O(2)C(6)Cl(4))(py) (6). Similar results were obtained when 1a was reacted with 9,10-phenanthrenequinone to afford [ONO]Al(o-O(2)C(14)H(8))(py) (7) or with pyrene-4,5-dione to afford [ONO]Al(o-O(2)C(16)H(8))(py) (8). Structural, spectroscopic and preliminary magnetic measurements on 6-8 suggest ligand non-innocent redox behavior in these complexes.

  2. Using chemical shift perturbation to characterise ligand binding.

    Science.gov (United States)

    Williamson, Mike P

    2013-08-01

    Chemical shift perturbation (CSP, chemical shift mapping or complexation-induced changes in chemical shift, CIS) follows changes in the chemical shifts of a protein when a ligand is added, and uses these to determine the location of the binding site, the affinity of the ligand, and/or possibly the structure of the complex. A key factor in determining the appearance of spectra during a titration is the exchange rate between free and bound, or more specifically the off-rate koff. When koff is greater than the chemical shift difference between free and bound, which typically equates to an affinity Kd weaker than about 3μM, then exchange is fast on the chemical shift timescale. Under these circumstances, the observed shift is the population-weighted average of free and bound, which allows Kd to be determined from measurement of peak positions, provided the measurements are made appropriately. (1)H shifts are influenced to a large extent by through-space interactions, whereas (13)Cα and (13)Cβ shifts are influenced more by through-bond effects. (15)N and (13)C' shifts are influenced both by through-bond and by through-space (hydrogen bonding) interactions. For determining the location of a bound ligand on the basis of shift change, the most appropriate method is therefore usually to measure (15)N HSQC spectra, calculate the geometrical distance moved by the peak, weighting (15)N shifts by a factor of about 0.14 compared to (1)H shifts, and select those residues for which the weighted shift change is larger than the standard deviation of the shift for all residues. Other methods are discussed, in particular the measurement of (13)CH3 signals. Slow to intermediate exchange rates lead to line broadening, and make Kd values very difficult to obtain. There is no good way to distinguish changes in chemical shift due to direct binding of the ligand from changes in chemical shift due to allosteric change. Ligand binding at multiple sites can often be characterised, by

  3. Cloud computing for protein-ligand binding site comparison.

    Science.gov (United States)

    Hung, Che-Lun; Hua, Guan-Jie

    2013-01-01

    The proteome-wide analysis of protein-ligand binding sites and their interactions with ligands is important in structure-based drug design and in understanding ligand cross reactivity and toxicity. The well-known and commonly used software, SMAP, has been designed for 3D ligand binding site comparison and similarity searching of a structural proteome. SMAP can also predict drug side effects and reassign existing drugs to new indications. However, the computing scale of SMAP is limited. We have developed a high availability, high performance system that expands the comparison scale of SMAP. This cloud computing service, called Cloud-PLBS, combines the SMAP and Hadoop frameworks and is deployed on a virtual cloud computing platform. To handle the vast amount of experimental data on protein-ligand binding site pairs, Cloud-PLBS exploits the MapReduce paradigm as a management and parallelizing tool. Cloud-PLBS provides a web portal and scalability through which biologists can address a wide range of computer-intensive questions in biology and drug discovery.

  4. Sensitive and specific detection of ligands using engineered riboswitches.

    Science.gov (United States)

    Morse, Daniel P; Nevins, Colin E; Aggrey-Fynn, Joana; Bravo, Rick J; Pfaeffle, Herman O I; Laney, Jess E

    2018-03-05

    Riboswitches are RNA elements found in non-coding regions of messenger RNAs that regulate gene expression through a ligand-triggered conformational change. Riboswitches typically bind tightly and specifically to their ligands, so they have the potential to serve as highly effective sensors in vitro. In B. subtilis and other gram-positive bacteria, purine nucleotide synthesis is regulated by riboswitches that bind to guanine. We modified the xpt-pbuX guanine riboswitch for use in a fluorescence quenching assay that allowed us to specifically detect and quantify guanine in vitro. Using this assay, we reproducibly detected as little as 5 nM guanine. We then produced sensors for 2'-deoxyguanosine and cyclic diguanylate (c-diGMP) by appending the P1 stem of the guanine riboswitch to the ligand-binding domains of a 2'-deoxyguanosine riboswitch and a c-diGMP riboswitch. These hybrid sensors could detect 15 nM 2'-deoxyguanosine and 3 nM c-diGMP, respectively. Each sensor retained the ligand specificity of its corresponding natural riboswitch. In order to extend the utility of our approach, we developed a strategy for the in vitro selection of sensors with novel ligand specificity. Here we report a proof-of-principle experiment that demonstrated the feasibility of our selection strategy. Published by Elsevier B.V.

  5. Structural basis for EGFR ligand sequestration by Argos.

    Science.gov (United States)

    Klein, Daryl E; Stayrook, Steven E; Shi, Fumin; Narayan, Kartik; Lemmon, Mark A

    2008-06-26

    Members of the epidermal growth factor receptor (EGFR) or ErbB/HER family and their activating ligands are essential regulators of diverse developmental processes. Inappropriate activation of these receptors is a key feature of many human cancers, and its reversal is an important clinical goal. A natural secreted antagonist of EGFR signalling, called Argos, was identified in Drosophila. We showed previously that Argos functions by directly binding (and sequestering) growth factor ligands that activate EGFR. Here we describe the 1.6-A resolution crystal structure of Argos bound to an EGFR ligand. Contrary to expectations, Argos contains no EGF-like domain. Instead, a trio of closely related domains (resembling a three-finger toxin fold) form a clamp-like structure around the bound EGF ligand. Although structurally unrelated to the receptor, Argos mimics EGFR by using a bipartite binding surface to entrap EGF. The individual Argos domains share unexpected structural similarities with the extracellular ligand-binding regions of transforming growth factor-beta family receptors. The three-domain clamp of Argos also resembles the urokinase-type plasminogen activator (uPA) receptor, which uses a similar mechanism to engulf the EGF-like module of uPA. Our results indicate that undiscovered mammalian counterparts of Argos may exist among other poorly characterized structural homologues. In addition, the structures presented here define requirements for the design of artificial EGF-sequestering proteins that would be valuable anti-cancer therapeutics.

  6. Chiral ligand exchange countercurrent chromatography: Enantioseparation of amino acids.

    Science.gov (United States)

    Xiong, Qing; Jin, Jing; Lv, Liqiong; Bu, Zhisi; Tong, Shengqiang

    2018-03-01

    This work deals with the enantioseparation of α-amino acids by chiral ligand exchange high-speed countercurrent chromatography using N-n-dodecyl-l-hydroxyproline as a chiral ligand and copper(II) as a transition metal ion. A biphasic solvent system composed of n-hexane/n-butanol/aqueous phase with different volume ratios was selected for each α-amino acid. The enantioseparation conditions were optimized by enantioselective liquid-liquid extractions, in which the main influence factors, including type of chiral ligand, concentration of chiral ligand and transition metal ion, separation temperature, and pH of the aqueous phase, were investigated for racemic phenylalanine. Altogether, we tried to enantioseparate 15 racemic α-amino acids by the analytical countercurrent chromatography, of which only five of them could be successfully enantioseparated. Different elution sequence for phenylalanine enantiomer was observed compared with traditional liquid chromatography and the proposed interactions between chiral ligand, transition metal ion (Cu 2+ ), and enantiomer are discussed. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. The chemistry of separations ligand degradation by organic radical cations

    International Nuclear Information System (INIS)

    Mezyk, S.P.; Horne, G.P.; Mincher, B.J.; Zalupski, P.R.; Cook, A.R.; Wishart, J.F.

    2016-01-01

    Solvent based extractions of used nuclear fuel use designer ligands in an organic phase extracting ligand complexed metal ions from an acidic aqueous phase. These extractions will be performed in highly radioactive environments, and the radiation chemistry of all these complexing agents and their diluents will play a major role in determining extraction efficiency, separation factors, and solvent-recycle longevity. Although there has been considerable effort in investigating ligand damage occurring in acidic water radiolysis conditions, only minimal fundamental kinetic and mechanistic data has been reported for the degradation of extraction ligands in the organic phase. Extraction solvent phases typically use normal alkanes such as dodecane, TPH, and kerosene as diluents. The radiolysis of such diluents produce a mixture of radical cations (R .+ ), carbon-centered radicals (R . ), solvated electrons, and molecular products such as hydrogen. Typically, the radical species will preferentially react with the dissolved oxygen present to produce relatively inert peroxyl radicals. This isolates the alkane radical cation species, R .+ as the major radiolytically-induced organic species that can react with, and degrade, extraction agents in this phase. Here we report on our recent studies of organic radical cation reactions with 2 ligands: CMPO and TODGA. Elucidating these parameters, and combining them with the known acidic aqueous phase chemistry, will allow a full, fundamental, understanding of the impact of radiation on solvent extraction based separation processes to be achieved. (authors)

  8. Ligands of histamine receptors modulate acid-sensing ion channels.

    Science.gov (United States)

    Shteinikov, V Y; Korosteleva, A S; Tikhonova, T B; Potapieva, N N; Tikhonov, D B

    2017-09-02

    Recently we found that synthetic compounds containing amino group linked to hydrophobic or aromatic moiety are potent modulators of the proton-gated channels (ASICs). These structures have clear similarity with ligands of histamine receptors. We have also demonstrated that histamine potentiates homomeric ASIC1a by shifting its activation dependence to less acidic conditions. In the present work the action of a series of histamine receptors ligands on recombinant ASIC1a and ASIC2a was characterized. Two types of action were found for ASIC1a. 1-methylhistamine, N-alpha-methylhistamine, dimaprit and thioperamide caused significant potentiation, which was pH-dependent and voltage-independent. The H4R antagonist A943931 caused inhibition, which is likely due to voltage-dependent pore block. ASIC2a were virtually insensitive to the drugs tested. We conclude that ligands of histamine receptors should also be considered as ASIC modulators. Copyright © 2017. Published by Elsevier Inc.

  9. Novel peptide ligand with high binding capacity for antibody purification

    DEFF Research Database (Denmark)

    Lund, L. N.; Gustavsson, P. E.; Michael, R.

    2012-01-01

    commonly used capture step in mAb down stream processing; however, the use of Protein A chromatography is less attractive due to toxic ligand leakage as well as high cost. Whether used as an alternative to the Protein A chromatographic media or as a subsequent polishing step, small synthetic peptide...... ligand for purification of human IgG. Immobilized on WorkBeads, an agarose-based base matrix from Bio-Works, the ligand has a dynamic binding capacity of up to 48 mg/mL and purifies IgG from harvest cell culture fluid with purities and recovery of >93%. The binding affinity is similar to 10(5) M-1...

  10. Memetic algorithms for ligand expulsion from protein cavities

    Science.gov (United States)

    Rydzewski, J.; Nowak, W.

    2015-09-01

    Ligand diffusion through a protein interior is a fundamental process governing biological signaling and enzymatic catalysis. A complex topology of channels in proteins leads often to difficulties in modeling ligand escape pathways by classical molecular dynamics simulations. In this paper, two novel memetic methods for searching the exit paths and cavity space exploration are proposed: Memory Enhanced Random Acceleration (MERA) Molecular Dynamics (MD) and Immune Algorithm (IA). In MERA, a pheromone concept is introduced to optimize an expulsion force. In IA, hybrid learning protocols are exploited to predict ligand exit paths. They are tested on three protein channels with increasing complexity: M2 muscarinic G-protein-coupled receptor, enzyme nitrile hydratase, and heme-protein cytochrome P450cam. In these cases, the memetic methods outperform simulated annealing and random acceleration molecular dynamics. The proposed algorithms are general and appropriate in all problems where an accelerated transport of an object through a network of channels is studied.

  11. Synthesis and characterization of highly conjugated, chiral bridging ligands.

    Science.gov (United States)

    Sauers, Angela L; Ho, Douglas M; Bernhard, Stefan

    2004-12-10

    This paper describes the synthesis of four chiral derivatives of the electronically highly conjugated tetra-2-pyridylpyrazine (TPPZ) bridging ligand, which are denoted (R)- and (S)-4,5- and 5,6-pineno-tetra-2-pyridylpyrazine (PTPPZ). Preparation of these ligands was undertaken through the use of commercially available, enantiomerically pure (1R)- and (1S)-alpha-pinene, which was functionalized and subsequently employed in a Krohnke pyridine synthesis involving a furan-substituted pyridinium salt to yield a chiral, furan-substituted pyridyl intermediate. Oxidative degradation and subsequent reduction of this furan led to a chiral, substituted 2-pyridylaldehyde, which underwent a pyridoin condensation followed by cyclization to produce the final PTPPZ ligands.

  12. Analytical developments for screening of lanthanides/ligands interactions

    International Nuclear Information System (INIS)

    Varenne, F.

    2012-01-01

    This work investigates the potential of hyphenated capillary electrophoresis and inductively coupled mass spectrometry to classify different ligands according to their europium binding affinity in a hydro-organic medium. On the one hand, this method enables to evaluate the affinity of phosphorus-containing ligands in less than two hours and using less than 15 ng of ligand. On the other hand, complexation constants could be determined. The results are in excellent agreement with the values obtained by spectrophotometric titrations.Moreover, a library of copolymers for solid/liquid extraction of europium is investigated. The extraction protocol enables to classify copolymers according to their europium affinity in a hydro-organic medium. This screening requires 60 mg of copolymers. For the most promising recognition properties and selectivity La 3+ /Eu 3+ /Lu 3+ are evaluated. (author)

  13. Coordination chemistry of N-heterocyclic nitrenium-based ligands.

    Science.gov (United States)

    Tulchinsky, Yuri; Kozuch, Sebastian; Saha, Prasenjit; Mauda, Assaf; Nisnevich, Gennady; Botoshansky, Mark; Shimon, Linda J W; Gandelman, Mark

    2015-05-04

    Comprehensive studies on the coordination properties of tridentate nitrenium-based ligands are presented. N-heterocyclic nitrenium ions demonstrate general and versatile binding abilities to various transition metals, as exemplified by the synthesis and characterization of Rh(I) , Rh(III) , Mo(0) , Ru(0) , Ru(II) , Pd(II) , Pt(II) , Pt(IV) , and Ag(I) complexes based on these unusual ligands. Formation of nitrenium-metal bonds is unambiguously confirmed both in solution by selective (15) N-labeling experiments and in the solid state by X-ray crystallography. The generality of N-heterocyclic nitrenium as a ligand is also validated by a systematic DFT study of its affinity towards all second-row transition and post-transition metals (Y-Cd) in terms of the corresponding bond-dissociation energies. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  14. Ligand screening by saturation-transfer difference (STD) NMR spectroscopy.

    Energy Technology Data Exchange (ETDEWEB)

    Krishnan, V V

    2005-04-26

    NMR based methods to screen for high-affinity ligands have become an indispensable tool for designing rationalized drugs, as these offer a combination of good experimental design of the screening process and data interpretation methods, which together provide unprecedented information on the complex nature of protein-ligand interactions. These methods rely on measuring direct changes in the spectral parameters, that are often simpler than the complex experimental procedures used to study structure and dynamics of proteins. The goal of this review article is to provide the basic details of NMR based ligand-screening methods, with particular focus on the saturation transfer difference (STD) experiment. In addition, we provide an overview of other NMR experimental methods and a practical guide on how to go about designing and implementing them.

  15. Heterobifunctional PEG Ligands for Bioconjugation Reactions on Iron Oxide Nanoparticles

    Science.gov (United States)

    Bloemen, Maarten; Van Stappen, Thomas; Willot, Pieter; Lammertyn, Jeroen; Koeckelberghs, Guy; Geukens, Nick; Gils, Ann; Verbiest, Thierry

    2014-01-01

    Ever since iron oxide nanoparticles have been recognized as promising scaffolds for biomedical applications, their surface functionalization has become even more important. We report the synthesis of a novel polyethylene glycol-based ligand that combines multiple advantageous properties for these applications. The ligand is covalently bound to the surface via a siloxane group, while its polyethylene glycol backbone significantly improves the colloidal stability of the particle in complex environments. End-capping the molecule with a carboxylic acid introduces a variety of coupling chemistry possibilities. In this study an antibody targeting plasminogen activator inhibitor-1 was coupled to the surface and its presence and binding activity was assessed by enzyme-linked immunosorbent assay and surface plasmon resonance experiments. The results indicate that the ligand has high potential towards biomedical applications where colloidal stability and advanced functionality is crucial. PMID:25275378

  16. Xanthene and Xanthone Derivatives as G-Quadruplex Stabilizing Ligands

    Directory of Open Access Journals (Sweden)

    Alessandro Altieri

    2013-10-01

    Full Text Available Following previous studies on anthraquinone and acridine-based G-quadruplex ligands, here we present a study of similar aromatic cores, with the specific aim of increasing G-quadruplex binding and selectivity with respect to duplex DNA. Synthesized compounds include two and three-side chain xanthone and xanthene derivatives, as well as a dimeric “bridged” form. ESI and FRET measurements suggest that all the studied molecules are good G-quadruplex ligands, both at telomeres and on G-quadruplex forming sequences of oncogene promoters. The dimeric compound and the three-side chain xanthone derivative have been shown to represent the best compounds emerging from the different series of ligands presented here, having also high selectivity for G-quadruplex structures with respect to duplex DNA. Molecular modeling simulations are in broad agreement with the experimental data.

  17. The Parathyroid Hormone Family of Ligands and Receptors

    Directory of Open Access Journals (Sweden)

    Damian G. D'Souza

    2015-07-01

    Full Text Available The PTH family of ligands and receptors have a wide range of vital functions from calcium homeostasis to tissue and bone development from the embryo to adult. This family has undergone whole genome duplication events predating vertebrate evolution, indicating more primitive and ancient functions other than skeletal development. The N-terminal region of the ligands, have been widely studied by biophysical and functional analysis, resulting in the discovery of key characteristics essential for ligand-receptor activation being elucidated. Multi-substituted amino acid analogs with differential binding affinities and either antagonistic or agonistic signalling potencies have been created based on these findings allowing for improvement on potential therapies affected by the PTH system in skeletal and embryonic development. The PTH family has diversely evolved to cover a wide range of pivotal pathways crucial to growth and development throughout all animal life.

  18. GPCR biased ligands as novel heart failure therapeutics.

    Science.gov (United States)

    Violin, Jonathan D; Soergel, David G; Boerrigter, Guido; Burnett, John C; Lark, Michael W

    2013-10-01

    G protein-coupled receptors have been successfully targeted by numerous therapeutics including drugs that have transformed the management of cardiovascular disease. However, many GPCRs, when activated or blocked by drugs, elicit both beneficial and adverse pharmacology. Recent work has demonstrated that in some cases, the salutary and deleterious signals linked to a specific GPCR can be selectively targeted by "biased ligands" that entrain subsets of a receptor's normal pharmacology. This review briefly summarizes the advances and current state of the biased ligand field, focusing on an example: biased ligands targeting the angiotensin II type 1 receptor. These compounds exhibit unique pharmacology, distinct from classic agonists or antagonists, and one such molecule is now in clinical development for the treatment of acute heart failure. Copyright © 2013 Elsevier Inc. All rights reserved.

  19. Control of Energy Flow Dynamics between Tetracene Ligands and PbS Quantum Dots by Size Tuning and Ligand Coverage

    Energy Technology Data Exchange (ETDEWEB)

    Kroupa, Daniel M. [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States; Arias, Dylan H. [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States; Blackburn, Jeffrey L. [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States; Carroll, Gerard M. [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States; Granger, Devin B. [Department; Anthony, John E. [Department; Beard, Matthew C. [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States; Johnson, Justin C. [National Renewable Energy Laboratory, 15013 Denver West Parkway, Golden, Colorado 80401, United States

    2018-01-08

    We have prepared a series of samples with the ligand 6,13-bistri(iso-propyl)silylethynyl tetracene 2-carboxylic acid (TIPS-Tc-COOH) attached to PbS quantum dot (QD) samples of three different sizes in order to monitor and control the extent and time scales of energy flow after photoexcitation. Fast energy transfer (~1 ps) to the PbS QD occurs upon direct excitation of the ligand for all samples. The largest size QD maintains the microsecond exciton lifetime characteristic of the as-prepared oleate terminated PbS QDs. However, two smaller QD sizes with lowest exciton energies similar to or larger than the TIPS-Tc-COO- triplet energy undergo energy transfer between QD core and ligand triplet on nanosecond to microsecond timescales. For the intermediate size QDs in particular, energy can be recycled many times between ligand and core, but the triplet remains the dominant excited species at long times, living for ~3 us for fully exchanged QDs and up to 30 us for partial ligand exchange, which is revealed as a method for controlling the triplet lifetime. A unique upconverted luminescence spectrum is observed that results from annihilation of triplets after exclusive excitation of the QD core.

  20. Use of protein-engineered fabrics to identify design rules for integrin ligand clustering in biomaterials.

    Science.gov (United States)

    Benitez, Patrick L; Mascharak, Shamik; Proctor, Amy C; Heilshorn, Sarah C

    2016-01-01

    While ligand clustering is known to enhance integrin activation, this insight has been difficult to apply to the design of implantable biomaterials because the local and global ligand densities that enable clustering-enhanced integrin signaling were unpredictable. Here, two general design principles for biomaterial ligand clustering are elucidated. First, clustering ligands enhances integrin-dependent signals when the global ligand density, i.e., the ligand density across the cellular length scale, is near the ligand's effective dissociation constant (KD,eff). Second, clustering ligands enhances integrin activation when the local ligand density, i.e., the ligand density across the length scale of individual focal adhesions, is less than an overcrowding threshold. To identify these principles, we fabricated a series of elastin-like, electrospun fabrics with independent control over the local (0 to 122 000 ligands μm(-2)) and global (0 to 71 000 ligand μm(-2)) densities of an arginine-glycine-aspartate (RGD) ligand. Antibody blocking studies confirmed that human umbilical vein endothelial cell adhesion to these protein-engineered biomaterials was primarily due to αVβ3 integrin binding. Clustering ligands enhanced cell proliferation, focal adhesion number, and focal adhesion kinase expression near the ligand's KD,eff of 12 000 RGD μm(-2). Near this global ligand density, cells on ligand-clustered fabrics behaved similarly to cells grown on fabrics with significantly larger global ligand densities but without clustering. However, this enhanced ligand-clustering effect was not observed above a threshold cut-off concentration. At a local ligand density of 122 000 RGD μm(-2), cell division, focal adhesion number, and focal adhesion kinase expression were significantly reduced relative to fabrics with identical global ligand density and lesser local ligand densities. Thus, when clustering results in overcrowding of ligands, integrin receptors are no longer

  1. Systematic study of ligand structures of metal oxide EUV nanoparticle photoresists

    KAUST Repository

    Jiang, Jing

    2015-03-19

    Ligand stabilized metal oxide nanoparticle resists are promising candidates for EUV lithography due to their high sensitivity for high-resolution patterning and high etching resistance. As ligand exchange is responsible for the patterning mechanism, we systematically studied the influence of ligand structures of metal oxide EUV nanoparticles on their sensitivity and dissolution behavior. ZrO2 nanoparticles were protected with various aromatic ligands with electron withdrawing and electron donating groups. These nanoparticles have lower sensitivity compared to those with aliphatic ligands suggesting the structures of these ligands is more important than their pka on resist sensitivity. The influence of ligand structure was further studied by comparing the nanoparticles’ solubility for a single type ligand to mixtures of ligands. The mixture of nanoparticles showed improved pattern quality. © (2015) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.

  2. Selection of ligands for affinity chromatography using quartz crystal biosensor.

    Science.gov (United States)

    Liu, Yang; Tang, Xiaoling; Liu, Feng; Li, Ke'an

    2005-07-01

    This paper described a new strategy for rapid selecting ligands for application in affinity chromatography using a quartz crystal microbalance (QCM) biosensor. An aminoglycoside antibiotic drug, kanamycin (KM), was immobilized on the gold electrodes of the QCM sensor chip. The binding interactions of the immobilized KM with various proteins in solution were monitored as the variations of the resonant frequency of the modified sensor. Such a rapid screen analysis of interactions indicated clearly that KM-immobilized sensor showed strong specific interaction only with lysozyme (LZM). The resultant sensorgrams were rapidly analyzed by using a kinetic analysis software based on a genetic algorithm to derive both the kinetic rate constants (k(ass) and k(diss)) and equilibrium dissociation constants (K(D)) for LZM-KM interactions. The immobilized KM showed higher affinity to LZM with a dissociation constant on the order of 10(-5) M, which is within the range of 10(-4)-10(-8) M and suitable for an affinity ligand. Therefore, KM was demonstrated for the first time as a novel affinity ligand for purification of LZM and immobilized onto the epoxy-activated silica in the presence of a high potassium phosphate concentration. The KM immobilized affinity column has proved useful for a very convenient purification of LZM from chicken egg white. The purity of LZM obtained was higher than 90%, as determined by densitometric scanning of sodium dodecyl sulfate-polyacrylamide gel electrophoresis of purified fraction. These results confirmed that the selected KM ligand is indeed a valuable affinity ligand for purification of LZM. The new screening strategy based on a QCM biosensor is expected to be a promising way for rapid selecting specific ligands for purifying other valuable proteins.

  3. Structural parameterization of the binding enthalpy of small ligands.

    Science.gov (United States)

    Luque, Irene; Freire, Ernesto

    2002-11-01

    A major goal in ligand and drug design is the optimization of the binding affinity of selected lead molecules. However, the binding affinity is defined by the free energy of binding, which, in turn, is determined by the enthalpy and entropy changes. Because the binding enthalpy is the term that predominantly reflects the strength of the interactions of the ligand with its target relative to those with the solvent, it is desirable to develop ways of predicting enthalpy changes from structural considerations. The application of structure/enthalpy correlations derived from protein stability data has yielded inconsistent results when applied to small ligands of pharmaceutical interest (MW the enthalpy associated with any possible conformational change in the protein or ligand upon binding; and, (3) the enthalpy associated with protonation/deprotonation events, if present. As in the case of protein stability, the intrinsic binding enthalpy scales with changes in solvent accessible surface areas. However, an accurate estimation of the intrinsic binding enthalpy requires explicit consideration of long-lived water molecules at the binding interface. The best statistical structure/enthalpy correlation is obtained when buried water molecules within 5-7 A of the ligand are included in the calculations. For all seven protein systems considered (HIV-1 protease, dihydrodipicolinate reductase, Rnase T1, streptavidin, pp60c-Src SH2 domain, Hsp90 molecular chaperone, and bovine beta-trypsin) the binding enthalpy of 25 small molecular weight peptide and nonpeptide ligands can be accounted for with a standard error of +/-0.3 kcal x mol(-1). Copyright 2002 Wiley-Liss, Inc.

  4. Structural studies of Ca2+-ATPase ligand and regulatory complexes

    DEFF Research Database (Denmark)

    Drachmann, Nikolaj Düring

    2015-01-01

    to explore the possibilities for an efficient screening of ligand-bound SERCA structures, serial femtosecond crystallography experiments of microcrystals of SERCA1a in the Ca2+ bound state and in a vanadate stabilised E2 state was conducted. A structure obtained at 2.8 Å maximum resolution of the proof......-of-concept Ca2+ bound crystal form, indicated that the information content of SFX data is higher than synchrotron data, and ligands and ions can be detected with low redundant data. The data of the E2 stabilised form was processed to 5 Å resolution, and it was possible to extract useful anomalous data showing...

  5. Force loading explains spatial sensing of ligands by cells

    Science.gov (United States)

    Oria, Roger; Wiegand, Tina; Escribano, Jorge; Elosegui-Artola, Alberto; Uriarte, Juan Jose; Moreno-Pulido, Cristian; Platzman, Ilia; Delcanale, Pietro; Albertazzi, Lorenzo; Navajas, Daniel; Trepat, Xavier; García-Aznar, José Manuel; Cavalcanti-Adam, Elisabetta Ada; Roca-Cusachs, Pere

    2017-12-01

    Cells can sense the density and distribution of extracellular matrix (ECM) molecules by means of individual integrin proteins and larger, integrin-containing adhesion complexes within the cell membrane. This spatial sensing drives cellular activity in a variety of normal and pathological contexts. Previous studies of cells on rigid glass surfaces have shown that spatial sensing of ECM ligands takes place at the nanometre scale, with integrin clustering and subsequent formation of focal adhesions impaired when single integrin-ligand bonds are separated by more than a few tens of nanometres. It has thus been suggested that a crosslinking ‘adaptor’ protein of this size might connect integrins to the actin cytoskeleton, acting as a molecular ruler that senses ligand spacing directly. Here, we develop gels whose rigidity and nanometre-scale distribution of ECM ligands can be controlled and altered. We find that increasing the spacing between ligands promotes the growth of focal adhesions on low-rigidity substrates, but leads to adhesion collapse on more-rigid substrates. Furthermore, disordering the ligand distribution drastically increases adhesion growth, but reduces the rigidity threshold for adhesion collapse. The growth and collapse of focal adhesions are mirrored by, respectively, the nuclear or cytosolic localization of the transcriptional regulator protein YAP. We explain these findings not through direct sensing of ligand spacing, but by using an expanded computational molecular-clutch model, in which individual integrin-ECM bonds—the molecular clutches—respond to force loading by recruiting extra integrins, up to a maximum value. This generates more clutches, redistributing the overall force among them, and reducing the force loading per clutch. At high rigidity and high ligand spacing, maximum recruitment is reached, preventing further force redistribution and leading to adhesion collapse. Measurements of cellular traction forces and actin flow speeds

  6. Contrasting roles for TLR ligands in HIV-1 pathogenesis.

    Directory of Open Access Journals (Sweden)

    Beda Brichacek

    2010-09-01

    Full Text Available The first line of a host's response to various pathogens is triggered by their engagement of cellular pattern recognition receptors (PRRs. Binding of microbial ligands to these receptors leads to the induction of a variety of cellular factors that alter intracellular and extracellular environment and interfere directly or indirectly with the life cycle of the triggering pathogen. Such changes may also affect any coinfecting microbe. Using ligands to Toll-like receptors (TLRs 5 and 9, we examined their effect on human immunodeficiency virus (HIV-1 replication in lymphoid tissue ex vivo. We found marked differences in the outcomes of such treatment. While flagellin (TLR5 agonist treatment enhanced replication of CC chemokine receptor 5 (CCR 5-tropic and CXC chemokine receptor 4 (CXCR4-tropic HIV-1, treatment with oligodeoxynucleotide (ODN M362 (TLR9 agonist suppressed both viral variants. The differential effects of these TLR ligands on HIV-1 replication correlated with changes in production of CC chemokines CCL3, CCL4, CCL5, and of CXC chemokines CXCL10, and CXCL12 in the ligand-treated HIV-1-infected tissues. The nature and/or magnitude of these changes were dependent on the ligand as well as on the HIV-1 viral strain. Moreover, the tested ligands differed in their ability to induce cellular activation as evaluated by the expression of the cluster of differentiation markers (CD 25, CD38, CD39, CD69, CD154, and human leukocyte antigen D related (HLA-DR as well as of a cell proliferation marker, Ki67, and of CCR5. No significant effect of the ligand treatment was observed on apoptosis and cell death/loss in the treated lymphoid tissue ex vivo. Our results suggest that binding of microbial ligands to TLRs is one of the mechanisms that mediate interactions between coinfected microbes and HIV-1 in human tissues. Thus, the engagement of appropriate TLRs by microbial molecules or their mimetic might become a new strategy for HIV therapy or prevention.

  7. Development of catalysts and ligands for enantioselective gold catalysis.

    Science.gov (United States)

    Wang, Yi-Ming; Lackner, Aaron D; Toste, F Dean

    2014-03-18

    During the past decade, the use of Au(I) complexes for the catalytic activation of C-C π-bonds has been investigated intensely. Over this time period, the development of homogeneous gold catalysis has been extraordinarily rapid and has yielded a host of mild and selective methods for the formation of carbon-carbon and carbon-heteroatom bonds. The facile formation of new bonds facilitated by gold naturally led to efforts toward rendering these transformations enantioselective. In this Account, we survey the development of catalysts and ligands for enantioselective gold catalysis by our research group as well as related work by others. We also discuss some of our strategies to address the challenges of enantioselective gold(I) catalysis. Early on, our work with enantioselective gold-catalyzed transformations focused on bis(phosphinegold) complexes derived from axially chiral scaffolds. Although these complexes were highly successful in some reactions like cyclopropanation, the careful choice of the weakly coordinating ligand (or counterion) was necessary to obtain high levels of enantioselectivity for the case of allene hydroamination. These counterion effects led us to use the anion itself as a source of chirality, which was successful in the case of allene hydroalkoxylation. In general, these tactics enhance the steric influence around the reactive gold center beyond the two-coordinate ligand environment. The use of binuclear complexes allowed us to use the second gold center and its associated ligand (or counterion) to exert a further steric influence. In a similar vein, we employed a chiral anion (in place of or in addition to a chiral ligand) to move the chiral information closer to the reactive center. In order to expand the scope of reactions amenable to enantioselective gold catalysis to cycloadditions and other carbocyclization processes, we also developed a new class of mononuclear phosphite and phosphoramidite ligands to supplement the previously widely

  8. Coordination chemistry of poly(thioether)borate ligands

    Science.gov (United States)

    Riordan, Charles G.

    2010-01-01

    This review traces the development and application of the tris(thioether)borate ligands, tripodal ligands with highly polarizable thioether donors. Areas of emphasis include the basic coordination chemistry of the mid-to-late first row transition metals (Fe, Ni, Co, Cu), and the role of the thioether substituent in directing complex formation, the modeling of zinc thiolate protein active sites, high-spin organo-iron and organo-cobalt chemistry, the preparation of monovalent complexes of Fe, Co and Ni, and dioxygen and sulfur activation by monovalent nickel complexes. PMID:20607091

  9. Luminescent cyclometallated iridium(III) complexes having acetylide ligands

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, Mark E.; Bossi, Alberto; Djurovich, Peter Ivan

    2014-09-02

    The present invention relates to phosphorescent (triplet-emitting) organometallic materials. The phosphorescent materials of the present invention comprise Ir(III)cyclometallated alkynyl complexes for use as triplet light-emitting materials. The Ir(III)cyclometallated alkynyl complexes comprise at least one cyclometallating ligand and at least one alkynyl ligand bonded to the iridium. Also provided is an organic light emitting device comprising an anode, a cathode and an emissive layer between the anode and the cathode, wherein the emissive layer comprises a Ir(III)cyclometallated alkynyl complex as a triplet emitting material.

  10. Aluminum Dimer Containing Bulky 1,2,3-Triazolate Ligand

    Directory of Open Access Journals (Sweden)

    Issam Kobrsi

    2014-01-01

    Full Text Available The first molecular aluminum 1,2,3-triazolato complex was synthesized bearing a bulky 1,2,3-triazolate ligand. Oligomers and polymers were avoided due to the bulkiness and noncoordinating nature of the substituents. The novel Al2N4 ring formed contains symmetrical Al-N bond distances unexpectedly having asymmetric Al-N-N angles of 144.55(15° and 115.83(14°. This asymmetry demonstrates the effect of the steric hindrance of the ligand.

  11. Designer ligands: The search for metal ion selectivity

    Directory of Open Access Journals (Sweden)

    Perry T. Kaye

    2011-03-01

    Full Text Available The paper reviews research conducted at Rhodes University towards the development of metal-selective ligands. The research has focused on the rational design, synthesis and evaluation of novel ligands for use in the formation of copper complexes as biomimetic models of the metalloenzyme, tyrosinase, and for the selective extraction of silver, nickel and platinum group metal ions in the presence of contaminating metal ions. Attention has also been given to the development of efficient, metal-selective molecular imprinted polymers.

  12. Structural Basis of Cooperative Ligand Binding by the Glycine Riboswitch

    Energy Technology Data Exchange (ETDEWEB)

    E Butler; J Wang; Y Xiong; S Strobel

    2011-12-31

    The glycine riboswitch regulates gene expression through the cooperative recognition of its amino acid ligand by a tandem pair of aptamers. A 3.6 {angstrom} crystal structure of the tandem riboswitch from the glycine permease operon of Fusobacterium nucleatum reveals the glycine binding sites and an extensive network of interactions, largely mediated by asymmetric A-minor contacts, that serve to communicate ligand binding status between the aptamers. These interactions provide a structural basis for how the glycine riboswitch cooperatively regulates gene expression.

  13. Synthesis, structure and reactivity of rare-earth metal complexes containing anionic phosphorus ligands.

    Science.gov (United States)

    Li, Tianshu; Kaercher, Sabrina; Roesky, Peter W

    2014-01-07

    A comprehensive review of structurally characterized rare-earth metal complexes containing anionic phosphorus ligands is presented. Since rare-earth elements form hard ions and phosphorus is considered as a soft ligand, the rare-earth metal phosphorus coordination is regarded as a less favorite combination. Three classes of phosphorus ligands, (1) the monoanionic organophosphide ligands (PR2(-)) bearing one negative charge on the phosphorus atom; (2) the dianionic phosphinidene (PR(2-)) and P(3-) ligands; and (3) the pure inorganic polyphosphide ligands (Pn(x-)), are included here. Particular attention has been paid to the synthesis, structure, and reactivity of the rare-earth metal phosphides.

  14. A liposomal drug platform overrides peptide ligand targeting to a cancer biomarker, irrespective of ligand affinity or density.

    Directory of Open Access Journals (Sweden)

    Bethany Powell Gray

    Full Text Available One method for improving cancer treatment is the use of nanoparticle drugs functionalized with targeting ligands that recognize receptors expressed selectively by tumor cells. In theory such targeting ligands should specifically deliver the nanoparticle drug to the tumor, increasing drug concentration in the tumor and delivering the drug to its site of action within the tumor tissue. However, the leaky vasculature of tumors combined with a poor lymphatic system allows the passive accumulation, and subsequent retention, of nanosized materials in tumors. Furthermore, a large nanoparticle size may impede tumor penetration. As such, the role of active targeting in nanoparticle delivery is controversial, and it is difficult to predict how a targeted nanoparticle drug will behave in vivo. Here we report in vivo studies for αvβ6-specific H2009.1 peptide targeted liposomal doxorubicin, which increased liposomal delivery and toxicity to lung cancer cells in vitro. We systematically varied ligand affinity, ligand density, ligand stability, liposome dosage, and tumor models to assess the role of active targeting of liposomes to αvβ6. In direct contrast to the in vitro results, we demonstrate no difference in in vivo targeting or efficacy for H2009.1 tetrameric peptide liposomal doxorubicin, compared to control peptide and no peptide liposomes. Examining liposome accumulation and distribution within the tumor demonstrates that the liposome, and not the H2009.1 peptide, drives tumor accumulation, and that both targeted H2009.1 and untargeted liposomes remain in perivascular regions, with little tumor penetration. Thus H2009.1 targeted liposomes fail to improve drug efficacy because the liposome drug platform prevents the H2009.1 peptide from both actively targeting the tumor and binding to tumor cells throughout the tumor tissue. Therefore, using a high affinity and high specificity ligand targeting an over-expressed tumor biomarker does not guarantee

  15. Glucagon-like peptide-1 receptor ligand interactions: structural cross talk between ligands and the extracellular domain.

    Directory of Open Access Journals (Sweden)

    Graham M West

    Full Text Available Activation of the glucagon-like peptide-1 receptor (GLP-1R in pancreatic β-cells potentiates insulin production and is a current therapeutic target for the treatment of type 2 diabetes mellitus (T2DM. Like other class B G protein-coupled receptors (GPCRs, the GLP-1R contains an N-terminal extracellular ligand binding domain. N-terminal truncations on the peptide agonist generate antagonists capable of binding to the extracellular domain, but not capable of activating full length receptor. The main objective of this study was to use Hydrogen/deuterium exchange (HDX to identify how the amide hydrogen bonding network of peptide ligands and the extracellular domain of GLP-1R (nGLP-1R were altered by binding interactions and to then use this platform to validate direct binding events for putative GLP-1R small molecule ligands. The HDX studies presented here for two glucagon-like peptide-1 receptor (GLP-1R peptide ligands indicates that the antagonist exendin-4[9-39] is significantly destabilized in the presence of nonionic detergents as compared to the agonist exendin-4. Furthermore, HDX can detect stabilization of exendin-4 and exendin-4[9-39] hydrogen bonding networks at the N-terminal helix [Val19 to Lys27] upon binding to the N-terminal extracellular domain of GLP-1R (nGLP-1R. In addition we show hydrogen bonding network stabilization on nGLP-1R in response to ligand binding, and validate direct binding events with the extracellular domain of the receptor for putative GLP-1R small molecule ligands.

  16. 2 : 2 Fe(III): ligand and "adamantane core" 4 : 2 Fe(III): ligand (hydr)oxo complexes of an acyclic ditopic ligand

    DEFF Research Database (Denmark)

    Ghiladi, Morten; Larsen, Frank B.; McKenzie, Christine J.

    2005-01-01

    crystalline platelets. The Fe4O6 core of 2 shows an adamantane-like structure: The six bridging oxygen atoms are provided by the two phenolato groups of the two bpbp(-) ligands, two bridging oxo groups and two bridging hydroxo groups. The hydroxo and oxo ligands could be distinguished on the basis of Fe - O......-ray structure of the dinuclear complex [{( Hbpbp) Fe(mu-OH)}(2)](ClO4)(4) center dot 2C(3)H(6)O ( 1 center dot 2C(3)H(6)O) shows that only one of the metal-binding cavities of each ligand is occupied by an iron( III) atom and two [Fe(Hbpbp)](3+) units are linked together by two hydroxo bridging groups to form...... a [ Fe(III) -(mu-OH)](2) rhomb structure with Fe center dot center dot center dot Fe = 3.109(1) angstrom. The non-coordinated tertiary amine of Hbpbp is protonated. Magnetic susceptibility measurements show a well-behaved weak antiferromagnetic coupling between the two Fe( III) atoms, J =- 8 cm(-1...

  17. Identification of VDR Antagonists among Nuclear Receptor Ligands Using Virtual Screening

    Directory of Open Access Journals (Sweden)

    Kelly Teske

    2014-04-01

    Full Text Available Herein, we described the development of two virtual screens to identify new vitamin D receptor (VDR antagonists among nuclear receptor (NR ligands. Therefore, a database of 14330 nuclear receptor ligands and their NR affinities was assembled using the online available “Binding Database.” Two different virtual screens were carried out in conjunction with a reported VDR crystal structure applying a stringent and less stringent pharmacophore model to filter docked NR ligand conformations. The pharmacophore models were based on the spatial orientation of the hydroxyl functionalities of VDR's natural ligands 1,25(OH2D3 and 25(OH2D3. The first virtual screen identified 32 NR ligands with a calculated free energy of VDR binding of more than -6.0 kJ/mol. All but nordihydroguaiaretic acid (NDGA are VDR ligands, which inhibited the interaction between VDR and coactivator peptide SRC2-3 with an IC50 value of 15.8 μM. The second screen identified 162 NR ligands with a calculated free energy of VDR binding of more than -6.0 kJ/mol. More than half of these ligands were developed to bind VDR followed by ERα/β ligands (26%, TRα/β ligands (7%, and LxRα/β ligands (7%. The binding between VDR and ERα ligand H6036 as well as TRα/β ligand triiodothyronine and a homoserine analog thereof was confirmed by fluorescence polarization.

  18. Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase.

    Science.gov (United States)

    Zhang, Ji-Long; Zheng, Qing-Chuan; Li, Zheng-Qiang; Zhang, Hong-Xing

    2012-01-01

    The research on the binding process of ligand to pyrazinamidase (PncA) is crucial for elucidating the inherent relationship between resistance of Mycobacterium tuberculosis and PncA's activity. In the present study, molecular dynamics (MD) simulation methods were performed to investigate the unbinding process of nicotinamide (NAM) from two PncA enzymes, which is the reverse of the corresponding binding process. The calculated potential of mean force (PMF) based on the steered molecular dynamics (SMD) simulations sheds light on an optimal binding/unbinding pathway of the ligand. The comparative analyses between two PncAs clearly exhibit the consistency of the binding/unbinding pathway in the two enzymes, implying the universality of the pathway in all kinds of PncAs. Several important residues dominating the pathway were also determined by the calculation of interaction energies. The structural change of the proteins induced by NAM's unbinding or binding shows the great extent interior motion in some homologous region adjacent to the active sites of the two PncAs. The structure comparison substantiates that this region should be very important for the ligand's binding in all PncAs. Additionally, MD simulations also show that the coordination position of the ligand is displaced by one water molecule in the unliganded enzymes. These results could provide the more penetrating understanding of drug resistance of M. tuberculosis and be helpful for the development of new antituberculosis drugs.

  19. Molecular dynamics simulations suggest ligand's binding to nicotinamidase/pyrazinamidase.

    Directory of Open Access Journals (Sweden)

    Ji-Long Zhang

    Full Text Available The research on the binding process of ligand to pyrazinamidase (PncA is crucial for elucidating the inherent relationship between resistance of Mycobacterium tuberculosis and PncA's activity. In the present study, molecular dynamics (MD simulation methods were performed to investigate the unbinding process of nicotinamide (NAM from two PncA enzymes, which is the reverse of the corresponding binding process. The calculated potential of mean force (PMF based on the steered molecular dynamics (SMD simulations sheds light on an optimal binding/unbinding pathway of the ligand. The comparative analyses between two PncAs clearly exhibit the consistency of the binding/unbinding pathway in the two enzymes, implying the universality of the pathway in all kinds of PncAs. Several important residues dominating the pathway were also determined by the calculation of interaction energies. The structural change of the proteins induced by NAM's unbinding or binding shows the great extent interior motion in some homologous region adjacent to the active sites of the two PncAs. The structure comparison substantiates that this region should be very important for the ligand's binding in all PncAs. Additionally, MD simulations also show that the coordination position of the ligand is displaced by one water molecule in the unliganded enzymes. These results could provide the more penetrating understanding of drug resistance of M. tuberculosis and be helpful for the development of new antituberculosis drugs.

  20. Synthesis and evaluation of potential ligands for nuclear waste processing

    NARCIS (Netherlands)

    Iqbal, M.

    2012-01-01

    The research presented in this thesis deals with the synthesis and evaluation of new potential ligands for the complexation of actinide and lanthanide ions either for their extraction from bulk radioactive waste or their stripping from an extracted organic phase for final processing of the waste. In

  1. NMR-based screening of membrane protein ligands

    NARCIS (Netherlands)

    Yanamala, Naveena; Dutta, Arpana; Beck, Barbara; Van Fleet, Bart; Hay, Kelly; Yazbak, Ahmad; Ishima, Rieko; Doemling, Alexander; Klein-Seetharaman, Judith

    2010-01-01

    Membrane proteins pose problems for the application of NMR-based ligand-screening methods because of the need to maintain the proteins in a membrane mimetic environment such as detergent micelles: they add to the molecular weight of the protein, increase the viscosity of the solution, interact with

  2. Synthesis and Characterization of Metal Complexes with Schiff Base Ligands

    Science.gov (United States)

    Wilkinson, Shane M.; Sheedy, Timothy M.; New, Elizabeth J.

    2016-01-01

    In order for undergraduate laboratory experiments to reflect modern research practice, it is essential that they include a range of elements, and that synthetic tasks are accompanied by characterization and analysis. This intermediate general chemistry laboratory exercise runs over 2 weeks, and involves the preparation of a Schiff base ligand and…

  3. synthesis and spectra characterization of mixed- ligand complexes

    African Journals Online (AJOL)

    BARTH EKWUEME

    bipyridine(bpy) has been announced to be “the most used ligand in coordination chemistry” (Humphries, et al., 2005), 2,2':6',2''-terpyridine (tpy) also has a rich chemistry. Almost 70 years ago, Burstall and Morgan reported the first synthesis of 2, 2':6', 2''-terpyridine. (Bermejo, et al., 1999). The kinetics and mechanism of ...

  4. Development and Application of Ligand-Exchange Reaction Method ...

    African Journals Online (AJOL)

    Purpose: This paper presents an improved kinetic-spectrophotometric procedure for determining clonazepam (CZP) in pharmaceutical formulations and human serum. Methods: The method is based on ligand-exchange reaction. The reaction was followed spectrophotometrically by measuring the rate of change of ...

  5. Mixed-ligand binuclear copper(II) complex of 5 ...

    Indian Academy of Sciences (India)

    carbon, saturated Ag/AgCl and platinum wire are used as the working, reference and auxiliary electrodes, ... was mounted on a glass fibre for diffraction experiment. X-ray single crystal data were collected on a Kappa ..... with the covalent nature of the metal–ligand bond. 3.4 DNA binding studies. 3.4a Absorption spectral ...

  6. A Simple Ligand for Lanthanide Energy Transfer Luminescence in ...

    African Journals Online (AJOL)

    NJD

    induced electron transfer (P.E.T.) fluorescent-based sensor that responds to the presence of Mg2+ ions by ... phenol tetraacetic acid (bapta).12,13 Owing to the similarity of the structures of bapta and apta, we decided to .... The protonation state can have a profound effect on the ability of the ligand to facilitate the formation of ...

  7. Dynamic ligand-based pharmacophore modeling and virtual ...

    Indian Academy of Sciences (India)

    1398 non-inhibitors of CmaA1. A VS protocol was designed with four levels of screening i.e., ligand-based pharmacophore screening, structure-based pharmacophore screening, docking and absorption, distribution, metabolism, excretion and the toxicity (ADMET) filters. In an attempt towards repurposing the existing drugs.

  8. contribution to study the glycoprotein ligands of the cerebellar ...

    African Journals Online (AJOL)

    H. Rechreche and J.P. Zanetta

    2016-09-01

    Sep 1, 2016 ... SDS-PAGE and revelation with CBB or silver nitrate. Finally, the Bio-CSL activity was ... vacuum centrifuge, the pellets thus obtained were included in 20 µl H2O and aliquots (1 µl) were deposited onto a .... SDS-PAGE (silver staining); B: Western blot (CSL ligands revealed with Bio-CSL and avidin-AKP). a) ...

  9. complexes of histamine Schiff base and pyridyl ligands

    Indian Academy of Sciences (India)

    ARC

    histamine Schiff base and pyridyl ligands. SAMYA BANERJEE a. , AKANKSHA DIXIT b. , K. SESHA MAHESWARAMMA a. ,. BASUDEV MAITY a. , SANJOY MUKHERJEE a. , ARUN KUMAR a. , ANJALI A. KARANDE*. ,b. AND AKHIL R. CHAKRAVARTY*. ,a a. Department of Inorganic and Physical Chemistry, Indian Institute ...

  10. Chemokine-Ligands/Receptors: Multiplayers in Traumatic Spinal Cord Injury

    Directory of Open Access Journals (Sweden)

    Friederike Knerlich-Lukoschus

    2015-01-01

    Full Text Available Spinal cord injury (SCI results in complex posttraumatic sequelae affecting the whole neuraxis. Due to its involvement in varied neuromodulatory processes, the chemokine-ligand/receptor-network is a key element of secondary lesion cascades induced by SCI. This review will provide a synopsis of chemokine-ligand/receptor-expression along the whole neuraxis after traumatic spinal cord (sc insults on basis of recent in vivo and in vitro findings in a SCI paradigm of thoracic force-defined impact lesions (Infinite Horizon Impactor in adult rats. Analyses of chemokine-ligand/receptor-expression at defined time points after sc lesion of different severity grades or sham operation revealed that these inflammatory mediators are induced in distinct anatomical sc regions and in thalamic nuclei, periaqueductal grey, and hippocampal structures in the brain. Cellular and anatomical expression profiles together with colocalization/expression of neural stem/progenitor cell markers in adult sc stem cells niches or with pain-related receptors and mediators in dorsal horns, dorsal columns, and pain-processing brain areas support the notion that chemokines are involved in distinct cascades underlying clinical posttraumatic impairments and syndromes. These aspects and their implication in concepts of tailored SCI treatment are reviewed in the context of the recent literature on chemokine-ligand/receptor involvement in complex secondary lesion cascades.

  11. Mixed-ligand binuclear copper (II) complex of 5 ...

    Indian Academy of Sciences (India)

    A new mixed-ligand binuclear copper(II) complex [Cu(MS)(bpy)]2.(ClO4)2, built of 5-methylsalicylaldehyde and 2,2'-bipyridyl has been synthesized and characterized by using elemental analysis, IR and UV-Vis spectroscopy. Crystal structure of the complex shows that copper(II) ion lies in a square pyramidal coordination ...

  12. Ruthenium, osmium and rhodium complexes of polypyridyl ligands ...

    Indian Academy of Sciences (India)

    Unknown

    Molecular structures of some of the complexes, especially stereoisomers of the hydroxylated products ... developed by covalent linking of building blocks with spacers which, therefore, is the key component because the .... the metal ion has the ability to form π-back-bonding with unsaturated ligands compensating partially ...

  13. Amidinate Ligands in Zinc coordination sphere: Synthesis and ...

    Indian Academy of Sciences (India)

    ... Refresher Courses · Symposia · Live Streaming. Home; Journals; Journal of Chemical Sciences; Volume 128; Issue 6. Amidinate Ligands in Zinc coordination sphere: Synthesis and structural diversity. SRINIVAS ANGA INDRANI BANERJEE TARUN K PANDA. Regular Article Volume 128 Issue 6 June 2016 pp 867-873 ...

  14. Selective Electrocatalytic Activity of Ligand Stabilized Copper Oxide Nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Kauffman, Douglas R; Ohodnicki, Paul R; Kail, Brian W; Matranga, Christopher

    2011-01-01

    Ligand stabilization can influence the surface chemistry of Cu oxide nanoparticles (NPs) and provide unique product distributions for electrocatalytic methanol (MeOH) oxidation and CO{sub 2} reduction reactions. Oleic acid (OA) stabilized Cu{sub 2}O and CuO NPs promote the MeOH oxidation reaction with 88% and 99.97% selective HCOH formation, respectively. Alternatively, CO{sub 2} is the only reaction product detected for bulk Cu oxides and Cu oxide NPs with no ligands or weakly interacting ligands. We also demonstrate that OA stabilized Cu oxide NPs can reduce CO{sub 2} into CO with a {approx}1.7-fold increase in CO/H{sub 2} production ratios compared to bulk Cu oxides. The OA stabilized Cu oxide NPs also show 7.6 and 9.1-fold increases in CO/H{sub 2} production ratios compared to weakly stabilized and non-stabilized Cu oxide NPs, respectively. Our data illustrates that the presence and type of surface ligand can substantially influence the catalytic product selectivity of Cu oxide NPs.

  15. Ligand-mediated adhesive mechanics of two static, deformed spheres.

    Science.gov (United States)

    Sircar, Sarthok; Nguyen, Giang; Kotousov, Andrei; Roberts, Anthony J

    2016-10-01

    A self-consistent model is developed to investigate attachment/detachment kinetics of two static, deformable microspheres with irregular surface and coated with flexible binding ligands. The model highlights how the microscale binding kinetics of these ligands as well as the attractive/repulsive potential of the charged surface affects the macroscale static deformed configuration of the spheres. It is shown that in the limit of smooth, neutrally charged surface (i.e., the dimensionless inverse Debye length, [Formula: see text]), interacting via elastic binders (i.e., the dimensionless stiffness coefficient, [Formula: see text]) the adhesion mechanics approaches the regime of application of the JKR theory, and in this particular limit, the contact radius, R c , scales with the particle radius, R, according to the scaling law, [Formula: see text]. We show that static, deformed, highly charged, ligand-coated surface of micro-spheres exhibit strong adhesion. Normal stress distribution within the contact area adjusts with the binder stiffness coefficient, from a maximum at the center to a maximum at the periphery of the region. Although reported in some in vitro experiments involving particle adhesion, until now a physical interpretation for this variation of the stress distribution for deformable, charged, ligand-coated microspheres is missing. Surface roughness results in a diminished adhesion with a distinct reduction in the pull-off force, larger separation gap, weaker normal stress and limited area of adhesion. These results are in agreement with the published experimental findings.

  16. Programmed death ligand 2 in cancer-induced immune suppression

    NARCIS (Netherlands)

    Rozali, Esdy N.; Hato, Stanleyson V.; Robinson, Bruce W.; Lake, Richard A.; Lesterhuis, W. Joost

    2012-01-01

    Inhibitory molecules of the B7/CD28 family play a key role in the induction of immune tolerance in the tumor microenvironment. The programmed death-1 receptor (PD-1), with its ligands PD-L1 and PD-L2, constitutes an important member of these inhibitory pathways. The relevance of the PD-1/PD-L1

  17. GluR2 ligand-binding core complexes

    DEFF Research Database (Denmark)

    Kasper, C; Lunn, M-L; Liljefors, T

    2002-01-01

    X-ray structures of the GluR2 ligand-binding core in complex with (S)-Des-Me-AMPA and in the presence and absence of zinc ions have been determined. (S)-Des-Me-AMPA, which is devoid of a substituent in the 5-position of the isoxazolol ring, only has limited interactions with the partly hydrophobic...

  18. [Mechanisms of action of voltage-gated sodium channel ligands].

    Science.gov (United States)

    Tikhonov, D B

    2007-05-01

    The voltage-gated sodium channels play a key role in the generation of action potential in excitable cells. Sodium channels are targeted by a number of modulating ligands. Despite numerous studies, the mechanisms of action of many ligands are still unknown. The main cause of the problem is the absence of the channel structure. Sodium channels belong to the superfamily of P-loop channels that also the data abowt includes potassium and calcium channels and the channels of ionotropic glutamate receptors. Crystallization of several potassium channels has opened a possibility to analyze the structure of other members of the superfamily using the homology modeling approach. The present study summarizes the results of several recent modelling studies of such sodium channel ligands as tetrodotoxin, batrachotoxin and local anesthetics. Comparison of available experimental data with X-ray structures of potassium channels has provided a new level of understanding of the mechanisms of action of sodium channel ligands and has allowed proposing several testable hypotheses.

  19. : Recyclable, ligand free palladium(II) catalyst for Heck reaction

    Indian Academy of Sciences (India)

    acetate or chloride salts.6 Several ligands such as phosphines, phoshites, carbenes, thioethers have been successfully employed for this reaction.7 However, ... carbon9, magnesium oxide10, silica, alumina or tita- nia11, palladium/Nb-MCM-4112, polymers13, zeo- lites14, polyionic resins.15 Basic supports such as.

  20. Are 90Y metal ligand complexes possible antineoplastics?

    International Nuclear Information System (INIS)

    Schomaecker, K.; Franke, W.G.; Muenze, R.; Medizinische Akademie, Dresden

    1989-01-01

    Treatment of tumor-bearing mice with 90 Y-citrate revealed a significant influence on tumor growth and survival time. The radiotherapeutic effect depended on the kind of tumor as well as on the form of application. Promising results were gained with 90 Y metal ligand complexes both in pelliative treatment of skeletal metastases and in soft tissue tumor therapy

  1. Colloidal-quantum-dot photovoltaics using atomic-ligand passivation

    KAUST Repository

    Tang, Jiang

    2011-09-18

    Colloidal-quantum-dot (CQD) optoelectronics offer a compelling combination of solution processing and spectral tunability through quantum size effects. So far, CQD solar cells have relied on the use of organic ligands to passivate the surface of the semiconductor nanoparticles. Although inorganic metal chalcogenide ligands have led to record electronic transport parameters in CQD films, no photovoltaic device has been reported based on such compounds. Here we establish an atomic ligand strategy that makes use of monovalent halide anions to enhance electronic transport and successfully passivate surface defects in PbS CQD films. Both time-resolved infrared spectroscopy and transient device characterization indicate that the scheme leads to a shallower trap state distribution than the best organic ligands. Solar cells fabricated following this strategy show up to 6% solar AM1.5G power-conversion efficiency. The CQD films are deposited at room temperature and under ambient atmosphere, rendering the process amenable to low-cost, roll-by-roll fabrication. © 2011 Macmillan Publishers Limited. All rights reserved.

  2. Nickel (II) complexes containing ONS donor ligands: Synthesis ...

    Indian Academy of Sciences (India)

    The analysis revealed that the complexes possess a distorted octahedral geometry with the ligand coordinating in a uni-negative tridentate ONS fashion. The catalytic activity of complexes towards some C–C coupling reactions (viz., Kumada-Corriu, Suzuki-Miyaura and Sonogashira) has been examined. The complexes ...

  3. Group 4 Metal Complexes of Chelating Cyclopentadienyl-ketimide Ligands

    Czech Academy of Sciences Publication Activity Database

    Večeřa, M.; Varga, Vojtěch; Císařová, I.; Pinkas, Jiří; Kucharczyk, P.; Sedlařík, V.; Lamač, Martin

    2016-01-01

    Roč. 35, č. 5 (2016), s. 785-798 ISSN 0276-7333 R&D Projects: GA ČR(CZ) GA14-08531S; GA MŠk(CZ) LO1504 Institutional support: RVO:61388955 Keywords : group 4 metal complexes * cyclopentadienyl-ketimide ligands * metallocenes Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 3.862, year: 2016

  4. Chelating ligands: enhancers of quality and purity of biogas ...

    African Journals Online (AJOL)

    The quality of biogas depends largely on the percentage of methane and hydrogen sulphide gas present. High concentration of hydrogen sulphide results in low quality biogas. This work employed the use of chelating ligands in scrubbing hydrogen sulphide gas while improving the yield of methane gas. Experimental ...

  5. The thermodynamic principles of ligand binding in chromatography and biology

    DEFF Research Database (Denmark)

    Mollerup, Jørgen

    2007-01-01

    the general thermodynamic principles of ligand binding. Models of the multi-component adsorption in ion-exchange and hydrophobic chromatography, HIC and RPLC, are developed. The parameters in the models have a well-defined physical significance. The models are compared to the Langmuir model...

  6. Asymmetric borane reduction using mixtures of homochiral amino alcohol ligands

    NARCIS (Netherlands)

    Kaptein, Bernard; Elsenberg, Henk; Minnaard, Adriaan J.; Broxterman, Quirinus B.; Hulshof, Lumbertus A.; Vries, Ton R.

    1999-01-01

    The asymmetric borane reduction of acetophenone is investigated using mixtures of homochiral β-amino alcohol ligands. With stoichiometric amounts of a mixture of two- or three-amino alcohols, the e.e. remains at the level of the best amino alcohol for a wide composition range. A small but

  7. Synergistic Effects of PPARγ Ligands and Retinoids in Cancer Treatment

    Directory of Open Access Journals (Sweden)

    Masahito Shimizu

    2008-01-01

    Full Text Available Peroxisome proliferator-activated receptors (PPARs are members of the nuclear receptor superfamily. The activation of PPARs by their specific ligands is regarded as one of the promising strategies to inhibit cancer cell growth. However, recent clinical trials targeting several common cancers showed no beneficial effect when PPAR ligands are used as a monotherapy. Retinoid X receptors (RXRs, which play a critical role in normal cell proliferation as a master regulator for nuclear receptors, preferentially form heterodimers with PPARs. A malfunction of RXRα due to phosphorylation by the Ras/MAPK signaling pathway is associated with the development of certain types of human malignancies. The activation of PPARγ/RXR heterodimer by their respective ligands synergistically inhibits cell growth, while inducing apoptosis in human colon cancer cells when the phosphorylation of RXRα was inhibited. We herein review the synergistic antitumor effects produced by the combination of the PPAR, especially PPARγ, ligands plus other agents, especially retinoids, in a variety of human cancers. We also focus on the phosphorylation of RXRα because the inhibition of RXRα phosphorylation and the restoration of its physiological function may activate PPAR/RXR heterodimer and, therefore, be a potentially effective and critical strategy for the inhibition of cancer cell growth.

  8. Optimal Overlay of Ligands with Flexible Bonds Using Differential Evolution

    DEFF Research Database (Denmark)

    Kristensen, Thomas Greve; Pedersen, Christian Storm

    2009-01-01

    spatial alignment of a set of active ligands taking the flexibility of chemical bonds into account. We present two implementations of our method. One using Differential Evolution (DE) for numerical optimization, and one using the Nelder-Mead method for numerical optimization. We investigate the quality...

  9. Biosensors engineered from conditionally stable ligand-binding domains

    Energy Technology Data Exchange (ETDEWEB)

    Church, George M.; Feng, Justin; Mandell, Daniel J.; Baker, David; Fields, Stanley; Jester, Benjamin Ward; Tinberg, Christine Elaine

    2017-09-19

    Disclosed is a biosensor engineered to conditionally respond to the presence of specific small molecules, the biosensors including conditionally stable ligand-binding domains (LBDs) which respond to the presence of specific small molecules, wherein readout of binding is provided by reporter genes or transcription factors (TFs) fused to the LBDs.

  10. A response calculus for immobilized T cell receptor ligands

    DEFF Research Database (Denmark)

    Andersen, P S; Menné, C; Mariuzza, R A

    2001-01-01

    To address the molecular mechanism of T cell receptor (TCR) signaling, we have formulated a model for T cell activation, termed the 2D-affinity model, in which the density of TCR on the T cell surface, the density of ligand on the presenting surface, and their corresponding two-dimensional affini...

  11. Designer Ligands. Part 13. Synthesis and Catalytic Activity of ...

    African Journals Online (AJOL)

    Copper(I), copper(II), cobalt(II) and zinc(II) complexes of a macrocyclic, multidentate Schiff-base ligand have been prepared and, with the exception of the zinc(II) complex, have been shown to exhibit biomimetic catecholase activity. Keywords: Copper(II);Cobalt(II); Zinc(II); Biomimetic complexes; Catecholase activity

  12. Phenalenyl-based ligand for transition metal chemistry: Application ...

    Indian Academy of Sciences (India)

    mandal@iiserkol.ac.in. Abstract. We report the synthesis and characterization of the first transition metal complex of a phenalenyl- based ligand. The reaction of Cu(OAc)2.H2O with 9-N-methylamino-1-N -methylimino-phenalene (LH) in 1:1.

  13. Topological estimation of proton–ligand formation constants of ...

    Indian Academy of Sciences (India)

    Proton-ligand formation constants of salicylhydroxamic acids (SHA) and their nuclear substituted derivatives have been estimated topologically using the normalized Wiener index, referred to as mean square Wiener index (Wms). Regression analysis of the data indicates that Wms can be used successfully for estimating ...

  14. Development and Application of Ligand-Exchange Reaction Method ...

    African Journals Online (AJOL)

    Erah

    clonazepam (CZP) in pharmaceutical formulations and human serum. Methods: The method is based on ligand-exchange reaction. The reaction was followed spectrophotometrically by measuring the rate of change of absorbance at 425 nm in ethanolic sodium hydroxide solution. Results: The optimum operating conditions ...

  15. Optimal Overlay of Ligands with Flexible Bonds Using Differential Evolution

    DEFF Research Database (Denmark)

    Pedersen, Christian Storm; Kristensen, Thomas Greve

    When designing novel drugs, the need arise to screen databases for structures resembling active ligands, e.g. by generating a query meta-structure which summarizes these. We propose a flexible bond method for making a meta-structure and present Monte Carlo, Nelder-Mead and Differential Evolution...

  16. Synthesis and characterization of mixed ligand complexes of Zn (II ...

    Indian Academy of Sciences (India)

    Mixed ligand complexes of Zn(II) and Co(II) with cysteine, histidine, cysteinemethylester, and histidinemethylester have been synthesized and characterized by elemental analysis, conductivity, magnetic susceptibility measurements, and infrared, 1H NMR, TGA and FAB mass spectra. In these complexes, histidine, and ...

  17. Dependence of the cone angles of phosphorus-containing ligands ...

    Indian Academy of Sciences (India)

    Administrator

    )(L)][BF4], dppe = Ph2CH2CH2Ph2, L = P(OMe)3, P(OEt)3, PMe2Ph,. P(OiPr)3 have been prepared and characterized using a procedure similar to the one reported earlier. It was found that the binding ability of the ligand decreases in the order.

  18. Oxahelicene NHC ligands in the asymmetric synthesis of nonracemic helicenes

    Czech Academy of Sciences Publication Activity Database

    Gay Sánchez, Isabel; Šámal, Michal; Nejedlý, Jindřich; Karras, Manfred; Klívar, Jiří; Rybáček, Jiří; Buděšínský, Miloš; Bednárová, Lucie; Seidlerová, Beata; Stará, Irena G.; Starý, Ivo

    2017-01-01

    Roč. 53, č. 31 (2017), s. 4370-4373 ISSN 1359-7345 R&D Projects: GA ČR(CZ) GA14-29667S Institutional support: RVO:61388963 Keywords : helicene-based NHC ligands * enantioselective [2+2+2] cycloisomerisation Subject RIV: CC - Organic Chemistry OBOR OECD: Organic chemistry Impact factor: 6.319, year: 2016

  19. Hybrid diphosphorus ligands in rhodium catalysed asymmetric hydroformylation

    NARCIS (Netherlands)

    Chikkali, S.H.; van der Vlugt, J.I.; Reek, J.N.H.

    2014-01-01

    This review aims to illustrate recent advances in the application of hybrid diphosphorus ligands for the Rh catalysed hydroformylation of alkenes, discussing the most prevalent classes of hybrid systems, i.e. phosphine-phosphinite, phosphine-phosphonite, phosphine-phosphite,

  20. Reactivity descriptors and electron density analysis for ligand ...

    Indian Academy of Sciences (India)

    We discuss evaluation of local descriptors using relaxed as well as frozen approximation and characterize the / acceptance/donor characteristics of the above ligands. The intermolecular reactivity sequence for the same systems is examined by the global and local philicity index. In addition, electron density analysis has ...

  1. A Guided Inquiry Activity for Teaching Ligand Field Theory

    Science.gov (United States)

    Johnson, Brian J.; Graham, Kate J.

    2015-01-01

    This paper will describe a guided inquiry activity for teaching ligand field theory. Previous research suggests the guided inquiry approach is highly effective for student learning. This activity familiarizes students with the key concepts of molecular orbital theory applied to coordination complexes. Students will learn to identify factors that…

  2. The Effect of Solvent on the Ligand Substitution Reactions of ...

    African Journals Online (AJOL)

    NJD

    A2 and kobs as variables. At least six half-lives were monitored and fitted for each ligand concentration and these recorded traces were averaged to obtain the final kobs value. Since hydroxo- cobalamin is inert to substitution,1,5 values of kobs were converted into a pH-independent value, k, using Equation 2, where KCo is.

  3. Amidinate Ligands in Zinc coordination sphere: Synthesis and ...

    Indian Academy of Sciences (India)

    Amidinate Ligands in Zinc coordination sphere: Synthesis and structural diversity. SRINIVAS ANGA, INDRANI BANERJEE and TARUN K PANDA. ∗. Department of Chemistry, Indian Institute of Technology Hyderabad, Kandi 502 285,. Sangareddy, Telangana, India e-mail: tpanda@iith.ac.in. MS received 25 February 2016; ...

  4. Water-soluble diphosphadiazacyclooctanes as ligands for aqueous organometallic catalysis

    KAUST Repository

    Boulanger, Jérôme

    2012-12-01

    Two new water-soluble diphosphacyclooctanes been synthesized and characterized by NMR and surface tension measurements. Both phosphanes proved to coordinate rhodium in a very selective way as well-defined bidentates were obtained. When used in Rh-catalyzed hydroformylation of terminal alkenes, both ligands positively impacted the reaction chemoselectivity. © 2012 Elsevier B.V.

  5. Supramolecular coordination and antimicrobial activities of constructed mixed ligand complexes

    Science.gov (United States)

    El-Sonbati, A. Z.; Diab, M. A.; El-Bindary, A. A.; Abou-Dobara, M. I.; Seyam, H. A.

    2013-03-01

    A novel series of copper(II) and palladium(II) with 4-derivatives benzaldehyde pyrazolone (Ln) were synthesized. The mixed ligand complexes were prepared by using 1,10-phenanthroline (Phen) as second ligand. The structure of these complexes was identified and confirm by elemental analysis, molar conductivity, UV-Vis, IR and 1H NMR spectroscopy and magnetic moment measurements as well as thermal analysis. The ligand behaves as a neutral bidentate ligand through ON donor sites. ESR spectra show the simultaneous presence of a planar trans and a nearly planar cis isomers in the 1:2 ratio for all N,O complexes [Cu(Ln)2]Cl2ṡ2H2O. Schiff bases (Ln) were tested against bacterial species; namely two Gram positive bacteria (Staphylococcus aureus and Bacillus cereus) and two Gram negative bacteria (Escherichia coli and Klebsiella pneumoniae) and fungal species (Aspergillus niger, Fusarium oxysporium, Penicillium italicum and Alternaria alternata). The tested compounds have antibacterial activity against S. aureus, B. cereus and K. pneumoniae.

  6. Some new IIB group complexes of an imidazolidine ligand ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 1. Some new IIB group complexes of an imidazolidine ligand: Synthesis, spectral characterization, electrochemical, thermal and antimicrobial propert. Morteza Montazerozohori Sayed Alireza Musavi Asghar Naghiha Somayeh Veyseh. Volume 126 Issue 1 ...

  7. Docking Validation Resources: Protein Family and Ligand Flexibility Experiments

    Science.gov (United States)

    Mukherjee, Sudipto; Balius, Trent E.; Rizzo, Robert C.

    2010-01-01

    A database consisting of 780 ligand-receptor complexes, termed SB2010, has been derived from the Protein Databank to evaluate the accuracy of docking protocols for regenerating bound ligand conformations. The goal is to provide easily accessible community resources for development of improved procedures to aid virtual screening for ligands with a wide range of flexibilities. Three core experiments using the program DOCK, which employ rigid (RGD), fixed anchor (FAD), and flexible (FLX) protocols, were used to gauge performance by several different metrics: (1) global results, (2) ligand flexibility, (3) protein family, and (4) crossdocking. Global spectrum plots of successes and failures vs rmsd reveal well-defined inflection regions, which suggest the commonly used 2 Å criteria is a reasonable choice for defining success. Across all 780 systems, success tracks with the relative difficulty of the calculations: RGD (82.3%) > FAD (78.1%) > FLX (63.8%). In general, failures due to scoring strongly outweigh those due to sampling. Subsets of SB2010 grouped by ligand flexibility (7-or-less, 8-to-15, and 15-plus rotatable bonds) reveal success degrades linearly for FAD and FLX protocols, in contrast to RGD which remains constant. Despite the challenges associated with FLX anchor orientation and on-the-fly flexible growth, success rates for the 7-or-less (74.5%), and in particular the 8-to-15 (55.2%) subset, are encouraging. Poorer results for the very flexible 15-plus set (39.3%) indicate substantial room for improvement. Family-based success appears largely independent of ligand flexibility suggesting a strong dependence on the binding site environment. For example, zinc-containing proteins are generally problematic despite moderately flexible ligands. Finally, representative crossdocking examples, for carbonic anhydrase, thermolysin, and neuraminidase families, show the utility of family-based analysis for rapid identification of particularly good or bad docking trends

  8. Heterobifunctional crosslinkers for tethering single ligand molecules to scanning probes

    International Nuclear Information System (INIS)

    Riener, Christian K.; Kienberger, Ferry; Hahn, Christoph D.; Buchinger, Gerhard M.; Egwim, Innocent O.C.; Haselgruebler, Thomas; Ebner, Andreas; Romanin, Christoph; Klampfl, Christian; Lackner, Bernd; Prinz, Heino; Blaas, Dieter; Hinterdorfer, Peter; Gruber, Hermann J.

    2003-01-01

    Single molecule recognition force microscopy (SMRFM) is a versatile atomic force microscopy (AFM) method to probe specific interactions of cognitive molecules on the single molecule level. It allows insights to be gained into interaction potentials and kinetic barriers and is capable of mapping interaction sites with nm positional accuracy. These applications require a ligand to be attached to the AFM tip, preferably by a distensible poly(ethylene glycol) (PEG) chain between the measuring tip and the ligand molecule. The PEG chain greatly facilitates specific binding of the ligand to immobile receptor sites on the sample surface. The present study contributes to tip-PEG-ligand tethering in three ways: (i) a convenient synthetic route was found to prepare NH 2 -PEG-COOH which is the key intermediate for long heterobifunctional crosslinkers; (ii) a variety of heterobifunctional PEG derivatives for tip-PEG-ligand linking were prepared from NH 2 -PEG-COOH; (iii) in particular, a new PEG crosslinker with one thiol-reactive end and one terminal nitrilotriacetic acid (NTA) group was synthesized and successfully used to tether His 6 -tagged protein molecules to AFM tips via noncovalent NTA-Ni 2+ -His 6 bridges. The new crosslinker was applied to link a recombinant His 6 -tagged fragment of the very-low density lipoprotein receptor to the AFM tip whereupon specific docking to the capsid of human rhinovirus particles was observed by force microscopy. In a parallel study, the specific interaction of the small GTPase Ran with the nuclear import receptor importin β1 was studied in detail by SMRFM, using the new crosslinker to link His 6 -tagged Ran to the measuring tip [Nat. Struct. Biol. (2003), 10, 553-557

  9. Structural and Electrochemical Consequences of [Cp*] Ligand Protonation.

    Science.gov (United States)

    Peng, Yun; Ramos-Garcés, Mario V; Lionetti, Davide; Blakemore, James D

    2017-09-05

    There are few examples of the isolation of analogous metal complexes bearing [η 5 -Cp*] and [η 4 -Cp*H] (Cp* = pentamethylcyclopentadienyl) complexes within the same metal/ligand framework, despite the relevance of such structures to catalytic applications. Recently, protonation of Cp*Rh(bpy) (bpy = 2,2'-bipyridyl) has been shown to yield a complex bearing the uncommon [η 4 -Cp*H] ligand, rather than generating a [Rh III -H] complex. We now report the purification and isolation of this protonated species, as well as characterization of analogous complexes of 1,10-phenanthroline (phen). Specifically, reaction of Cp*Rh(bpy) or Cp*Rh(phen) with 1 equiv of Et 3 NH + Br - affords rhodium compounds bearing endo-η 4 -pentamethylcyclopentadiene (η 4 -Cp*H) as a ligand. NMR spectroscopy and single-crystal X-ray diffraction studies confirm protonation of the Cp* ligand, rather than formation of metal hydride complexes. Analysis of new structural data and electronic spectra suggests that phen is significantly reduced in Cp*Rh(phen), similar to the case of Cp*Rh(bpy). Backbonding interactions with olefinic motifs are activated by formation of [η 4 -Cp*H]; protonation of [Cp*] stabilizes the low-valent metal center and results in loss of reduced character on the diimine ligands. In accord with these changes in electronic structure, electrochemical studies reveal a distinct manifold of redox processes that are accessible in the [Cp*H] complexes in comparison with their [Cp*] analogues; these processes suggest new applications in catalysis for the complexes bearing endo-η 4 -Cp*H.

  10. Specific ability of sulfur-ligands on removal of 203Hg-labeled organomercury from hemoglobin in comparison with nitrogen-ligands

    International Nuclear Information System (INIS)

    Hojo, Yasuji; Sugiura, Yukio; Tanaka, Hisashi

    1975-01-01

    Removal of 203 Hg-labeled organomercurials, bound to sulfhydryl groups of hemoglobin, by various chelating agents was investigated by the use of equilibrium dialysis. Organomercurials employed were chlormerodrin, methylmercury, ethylmercury and phenylmercury compounds. Higher and more specific effects of the sulfur-ligands, such as penicillamine and glutathione, on removal of organomercurial were found as compared with those of the nitrogen-ligands such as EDTA, glycine and polymethylenediamines. Linear correlation was observed between the degree of organomercury elimination from hemoglobin and the stability constant (log K 1 ) of 1:1 organomercury complex in both the sulfur- and nitrogen-ligand systems and at the same value of log K 1 , the elimination-effect of sulfur-ligands was extremely greater than that of the nitrogen-ligands. The relationship between the average percentage of removal and the Taft's polar substituent constant of organic moiety of the metal was also linear among the organomercury compounds other than chlormerodrin. The average removal percentage by sulfur-ligands increased in the order, ethylmercury>methylmercury>phenylmercury, while that of the nitrogen-ligands was not different among the organomercurials investigated. In addition, direct ligand-exchange reaction between hemoglobin-SH and the ligand coordinating-atom (S or N) against organomercurials rather than Ssub(N2) reaction via the ternary complex, hemoglobin-S-RHg-ligand, is postulated. (auth.)

  11. Switching of bacterial adhesion to a glycosylated surface by reversible reorientation of the carbohydrate ligand

    DEFF Research Database (Denmark)

    Weber, Theresa; Chrasekaran, Vijayan; Stamer, Insa

    2014-01-01

    The surface recognition in many biological systems is guided by the interaction of carbohydrate-specific proteins (lectins) with carbohydrate epitopes (ligands) located within the unordered glycoconjugate layer (glycocalyx) of cells. Thus, for recognition, the respective ligand has to reorient...

  12. Ligand flexibility and framework rearrangement in a new family of porous metal-organic frameworks

    DEFF Research Database (Denmark)

    Hawxwell, Samuel M; Espallargas, Guillermo Mínguez; Bradshaw, Darren

    2007-01-01

    Ligand flexibility permits framework rearrangement upon evacuation and gas uptake in a new family of porous MOFs.......Ligand flexibility permits framework rearrangement upon evacuation and gas uptake in a new family of porous MOFs....

  13. Changes in electrostatic surface potential of Na+/K+-ATPase cytoplasmic headpiece induced by cytoplasmic ligand(s) binding.

    Science.gov (United States)

    Kubala, Martin; Grycova, Lenka; Lansky, Zdenek; Sklenovsky, Petr; Janovska, Marika; Otyepka, Michal; Teisinger, Jan

    2009-09-16

    A set of single-tryptophan mutants of the Na(+)/K(+)-ATPase isolated, large cytoplasmic loop connecting transmembrane helices M4 and M5 (C45) was prepared to monitor effects of the natural cytoplasmic ligands (i.e., Mg(2+) and/or ATP) binding. We introduced a novel method for the monitoring of the changes in the electrostatic surface potential (ESP) induced by ligand binding, using the quenching of the intrinsic tryptophan fluorescence by acrylamide or iodide. This approach opens a new way to understanding the interactions within the proteins. Our experiments revealed that the C45 conformation in the presence of the ATP (without magnesium) substantially differed from the conformation in the presence of Mg(2+) or MgATP or in the absence of any ligand not only in the sense of geometry but also in the sense of the ESP. Notably, the set of ESP-sensitive residues was different from the set of geometry-sensitive residues. Moreover, our data indicate that the effect of the ligand binding is not restricted only to the close environment of the binding site and that the information is in fact transmitted also to the distal parts of the molecule. This property could be important for the communication between the cytoplasmic headpiece and the cation binding sites located within the transmembrane domain.

  14. Effects of size and ligand density on the chirality transfer from chiral-ligand-capped nanoparticles to nematic liquid crystals

    Science.gov (United States)

    Mori, Taizo; Sharma, Anshul; Nemati, Ahlam; Bergquist, Leah; Hegmann, Torsten

    2017-08-01

    Studies of chiroptical effects of chiral ligand-capped gold nanoparticles (Au NPs) are a fascinating and rapidly evolving field in nanomaterial research with promising applications of such chiral metal NPs in catalysis and metamaterials as well as chiral sensing and separation. The aim of our studies was to seek out a system that not only allows the detection and understanding of Au NP chirality but also permits visualization and ranking — considering size, shape and nature as well as density of the ligand shell — of the extent of chirality transfer to a surrounding medium. Nematic liquid crystal (N-LC) phases are an ideal platform to examine these effects, exhibiting characteristic defect textures upon doping with a chiral additive. To test this, we synthesized series of Au NPs capped with two structurally different chiral ligands and studied well-dispersed mixtures in two nematic liquid crystal hosts. Induced circular dichroism (ICD) spectropolarimetry and polarized light optical microscopy (POM) confirmed that all Au NPs induce chiral nematic (N*-LC) phases, and measurements of the helical pitch as well as calculation of the helical twisting power (HTP) in various cell geometries allowed for an insightful ranking of the efficiency of chirality transfer of all Au NPs as well as their free ligands.

  15. Synthesis of novel '4+1' Tc(III)/Re(III) mixed-ligand complexes with dendritically modified ligands

    International Nuclear Information System (INIS)

    Gniazdowska, E.; Kuenstler, J.U.; Stephan, H.; Pietzsch, H.J.

    2006-01-01

    Coordination chemistry of technetium and rhenium attracts a considerable interest due to the nuclear medicine applications of their radionuclides. Inert, so-called '3+1' or '4+1' technetium/rhenium mixed-ligand complexes open a new way to application of 99 mTc/ 188 Re labeled compounds in tumor diagnosis and therapy. In the presented paper, authors describe the synthesis and study of novel 99 mTc/ 188 Re complexes with dendritically functionalized tetradentate (tripodal chelator 2,2',2''-nitrilotris(ethanethiol), NS 3 and carboxyl group-bearing ligand, NS 3 (COOH) 3 ) and monodentate (dendritically modified isocyanide, CN-R(COOMe) 3 and isocyanide-modified peptide, CN-GGY) ligands. To verify the identity of the prepared n.c.a. complexes, non-radioactive analogous '4+1' Re compounds were synthesized. The experimental data show that a dendritic modification of the tetradentate/monodentate ligands changes the complex lipophilicity and does not influence its stability

  16. The synthesis, structures and characterisation of new mixed-ligand manganese and iron complexes with tripodal, tetradentate ligands

    NARCIS (Netherlands)

    van Gorkum, R.; Berding, J.; Mills, A.M.; Kooijman, H.; Tooke, D.M.; Spek, A.L.; Mutikainen, I.; Turpeinen, U.; Reedijk, J.; Bouwman, E.

    2008-01-01

    The preparation of new manganese and iron complexes with the general formula [M(tripod)(anion)] is described, where M = FeIII or MnIII, “tripod” is a dianionic tetradentate tripodal ligand and the anion is a chelating β-diketonate, 8-oxyquinoline or acetate. The synthesis of this type of complexes

  17. Synthesis and ligand-based reduction chemistry of boron difluoride complexes with redox-active formazanate ligands

    NARCIS (Netherlands)

    Chang, M. -C.; Otten, E.

    2014-01-01

    Mono(formazanate) boron difluoride complexes (LBF2), which show remarkably facile and reversible ligand-based redox-chemistry, were synthesized by transmetallation of bis(formazanate) zinc complexes with boron trifluoride. The one-electron reduction product [LBF2](-)[Cp2Co](+) and a key intermediate

  18. Redesigning an FKBP–ligand interface to generate chemical dimerizers with novel specificity

    OpenAIRE

    Clackson, Tim; Yang, Wu; Rozamus, Leonard W.; Hatada, Marcos; Amara, Jane F.; Rollins, Carl T.; Stevenson, Lauren F.; Magari, Shannon R.; Wood, Susan A.; Courage, Nancy L.; Lu, Xiaode; Cerasoli, Franklin; Gilman, Michael; Holt, Dennis A.

    1998-01-01

    FKBP ligand homodimers can be used to activate signaling events inside cells and animals that have been engineered to express fusions between appropriate signaling domains and FKBP. However, use of these dimerizers in vivo is potentially limited by ligand binding to endogenous FKBP. We have designed ligands that bind specifically to a mutated FKBP over the wild-type protein by remodeling an FKBP-ligand interface to introduce a specificity binding pocket. A compound bearing an ethyl substituen...

  19. Gene Duplication of the zebrafish kit ligand and partitioning of melanocyte development functions to kit ligand a.

    Directory of Open Access Journals (Sweden)

    Keith A Hultman

    2007-01-01

    Full Text Available The retention of particular genes after the whole genome duplication in zebrafish has given insights into how genes may evolve through partitioning of ancestral functions. We examine the partitioning of expression patterns and functions of two zebrafish kit ligands, kit ligand a (kitla and kit ligand b (kitlb, and discuss their possible coevolution with the duplicated zebrafish kit receptors (kita and kitb. In situ hybridizations show that kitla mRNA is expressed in the trunk adjacent to the notochord in the middle of each somite during stages of melanocyte migration and later expressed in the skin, when the receptor is required for melanocyte survival. kitla is also expressed in other regions complementary to kita receptor expression, including the pineal gland, tail bud, and ear. In contrast, kitlb mRNA is expressed in brain ventricles, ear, and cardinal vein plexus, in regions generally not complementary to either zebrafish kit receptor ortholog. However, like kitla, kitlb is expressed in the skin during stages consistent with melanocyte survival. Thus, it appears that kita and kitla have maintained congruent expression patterns, while kitb and kitlb have evolved divergent expression patterns. We demonstrate the interaction of kita and kitla by morpholino knockdown analysis. kitla morphants, but not kitlb morphants, phenocopy the null allele of kita, with defects for both melanocyte migration and survival. Furthermore, kitla morpholino, but not kitlb morpholino, interacts genetically with a sensitized allele of kita, confirming that kitla is the functional ligand to kita. Last, we examine kitla overexpression in embryos, which results in hyperpigmentation caused by an increase in the number and size of melanocytes. This hyperpigmentation is dependent on kita function. We conclude that following genome duplication, kita and kitla have maintained their receptor-ligand relationship, coevolved complementary expression patterns, and that

  20. Ceratoplastia lamelar em cães utilizando membrana fetal eqüina como enxerto: estudo experimental Lamelar keratoplasty in dogs using equine fetal membrane as graft: experimental study

    Directory of Open Access Journals (Sweden)

    Cintia Aparecida Lopes Godoy

    2002-09-01

    Full Text Available Objetivo: Avaliar o emprego da membrana fetal (membrana amniótica, córion e alantóide eqüina como enxerto em ceratoplastia lamelar em cães. Métodos: Foram utilizados 9 animais SRD, respeitando as normas para experimentos em animais da ARVO - Association for Research in Vision and Ophthalmology. Ceratectomia semipenetrante foi realizada com o auxílio de trépano de 5 mm de diâmetro em região temporal superior, com subseqüente fixação de fragmento de membrana fetal eqüina de 6 mm de diâmetro com fio mononylon 8-0. Realizou-se avaliação clínica durante 2, 7, 15 e 60 dias. Os animais foram sacrificados e os olhos enucleados submetidos a estudo histológico. Resultados: Observou-se clinicamente edema moderado nas áreas circunjacentes ao implante desde o início até a fase intermediária do experimento. A neovascularização apareceu de maneira progressiva, com maior intensidade no período intermediário, regredindo paulatinamente. Aos 60 dias, notava-se uma mácula no local da cirurgia. Os achados histológicos demonstraram epitelização e perfeita integração do enxerto ao tecido autóctone logo aos 7 dias de evolução, quando também evidenciou respostas celular e vascular mais intensas. Aos 15 dias, verificou-se diminuição dos elementos vasculares em relação à quantidade de matriz e elementos celulares proliferados. Constatou-se ausência quase total de infiltrado inflamatório no enxerto e nos pontos de sutura. Conclusão: O emprego da membrana fetal (membrana amniótica, córion e alantóide eqüina como enxerto em ceratoplastia lamelar em cães é factível e produz bons resultados.Purpose: To evaluate the applicability of the equine fetal membrane (amniotic membrane, chorion and alantoid as graft in lamelar keratoplasty in dogs. Methods: 9 mixed breed dogs were used, according to the ARVO statement for use of animals in ophthalmic and vision research. Superficial keratectomy was performed with a 5 mm trephine and a