WorldWideScience

Sample records for selected vcsel structures

  1. Vcsel structure

    DEFF Research Database (Denmark)

    2015-01-01

    .5, and wherein an index of refraction of low-index sections of the grating structure is less than 2. The core grating region defines a projection in a direction normal to the grating layer. The grating reflector further comprises a cap layer abutting the grating layer, and an index of refraction of the cap layer...... within the projection of the core grating region onto the cap layer is at least 2.5, and within the projection of the core grating region, the cap layer is abutted by a first solid dielectric low-index layer, an index of refraction of the first low-index layer or air being less than 2; and within...... the projection of the core grating region, the grating layer is also abutted by a second low-index layer and/or by air, an index of refraction of the second low-index layer or air being less than 2. The VCSEL structure furthermore comprises a first reflector and an active region for providing a cavity...

  2. Advanced vectorial simulation of VCSELs with nano structures invited paper

    DEFF Research Database (Denmark)

    Chung, Il-Sug; Mørk, Jesper

    2009-01-01

    The single-mode properties and design issues of three vertical-cavity surface-emitting laser (VCSEL) structures incorporating nano structures are rigorously investigated. Nano structuring enables to deliver selective pumping or loss to the fundamental mode as well as stabilizing the output...... polarization state. Comparison of three vectorial simulation methods reveals that the modal expansion method is suitable for treating the nano structured VCSEL designs....

  3. True photonic band-gap mode-control in VCSEL structures

    DEFF Research Database (Denmark)

    Romstad, F.; Madsen, M.; Birkedal, Dan

    2003-01-01

    Photonic band-gap mode confinement in novel nano-structured large area VCSEL structures is confirmed by the amplified spontaneous emission spectrum. Both guide and anti-guide VCSEL structures are experimentally characterised to verify the photonic band-gap effect.......Photonic band-gap mode confinement in novel nano-structured large area VCSEL structures is confirmed by the amplified spontaneous emission spectrum. Both guide and anti-guide VCSEL structures are experimentally characterised to verify the photonic band-gap effect....

  4. Modal loss mechanism of micro-structured VCSELs studied using full vector FDTD method.

    Science.gov (United States)

    Jo, Du-Ho; Vu, Ngoc Hai; Kim, Jin-Tae; Hwang, In-Kag

    2011-09-12

    Modal properties of vertical cavity surface-emitting lasers (VCSELs) with holey structures are studied using a finite difference time domain (FDTD) method. We investigate loss behavior with respect to the variation of structural parameters, and explain the loss mechanism of VCSELs. We also propose an effective method to estimate the modal loss based on mode profiles obtained using FDTD simulation. Our results could provide an important guideline for optimization of the microstructures of high-power single-mode VCSELs.

  5. Growth of GaAs-based VCSEL/RCE Structures for Optoelectronic Applications via Molecular Beam Epitaxy

    OpenAIRE

    A. S. Somintac; E. Estacio,; M. F. Bailon; A. A. Salvador

    2003-01-01

    High intensity and sharp emission peaks, at light-hole (842 nm) and heavy-hole (857 nm) excitonic transitionsfor a 90 Å GaAs quantum well (QW) were observed for vertical-cavity surface-emitting laser (VCSEL)structure. Excellent wavelength selectivity and sensitivity were demonstrated by resonant cavity enhanced(RCE) photodetector at 859 nm, corresponding to the energy level of a 95 Å GaAs quantum well.

  6. Single-Mode VCSELs

    Science.gov (United States)

    Larsson, Anders; Gustavsson, Johan S.

    The only active transverse mode in a truly single-mode VCSEL is the fundamental mode with a near Gaussian field distribution. A single-mode VCSEL produces a light beam of higher spectral purity, higher degree of coherence and lower divergence than a multimode VCSEL and the beam can be more precisely shaped and focused to a smaller spot. Such beam properties are required in many applications. In this chapter, after discussing applications of single-mode VCSELs, we introduce the basics of fields and modes in VCSELs and review designs implemented for single-mode emission from VCSELs in different materials and at different wavelengths. This includes VCSELs that are inherently single-mode as well as inherently multimode VCSELs where higher-order modes are suppressed by mode selective gain or loss. In each case we present the current state-of-the-art and discuss pros and cons. At the end, a specific example with experimental results is provided and, as a summary, the most promising designs based on current technologies are identified.

  7. VCSEL proliferation

    Science.gov (United States)

    Tatum, Jim

    2007-02-01

    Since the commercialization of Vertical Cavity Surface Emitting Lasers (VCSELs) in 1996, Finisar's Advanced Optical Components Division has shipped well over 50 Million VCSELs. The vast majority of these were shipped into the data communications industry, which was essentially the only volume application until 2005. The driver for VCSEL manufacturing might well shift to the increasingly popular laser based optical mouse. The advantages of the laser based mouse over traditional LED mice include operation on a wider range of surfaces, higher resolution, and increased battery lifetime. What is the next application that will drive growth in VCSELs? This paper will offer a historical perspective on the emergence of VCSELs from the laboratory to reality, and the companies that have played key roles in VCSEL commercialization. Furthermore, a perspective on the market needs of future VCSEL development and applications is described.

  8. Advances and new functions of VCSEL photonics

    Science.gov (United States)

    Koyama, Fumio

    2014-11-01

    A vertical cavity surface emitting laser (VCSEL) was born in Japan. The 37 years' research and developments opened up various applications including datacom, sensors, optical interconnects, spectroscopy, optical storages, printers, laser displays, laser radar, atomic clock and high power sources. A lot of unique features have been already proven, such as low power consumption, a wafer level testing and so on. The market of VCSELs has been growing up rapidly and they are now key devices in local area networks based on multi-mode optical fibers. Optical interconnections in data centers and supercomputers are attracting much interest. In this paper, the advances on VCSEL photonics will be reviewed. We present the high-speed modulation of VCSELs based on a coupled cavity structure. For further increase in transmission capacity per fiber, the wavelength engineering of VCSEL arrays is discussed, which includes the wavelength stabilization and wavelength tuning based on a micro-machined cantilever structure. We also address a lateral integration platform and new functions, including high-resolution beam scanner, vortex beam creation and large-port free space wavelength selective switch with a Bragg reflector waveguide.

  9. Characteristics of VCSELs and VCSEL arrays for optical data links

    Science.gov (United States)

    Gaw, Craig A.; Jiang, Wenbin; Lebby, Michael S.; Kiely, Philip A.; Claisse, Paul R.

    1997-05-01

    High performance, low cost, and highly reliable vertical cavity surface emitting lasers (VCSELs) have been developed and are currently being used in both parallel and serial optical interconnect applications. For example, Motorola's OPTOBUSTM parallel optical interconnect relies heavily on the unique characteristics of arrays of GaAs based VCSELs emitting at 850 nm to achieve its stringent performance goals at low cost. Representative parametric results of discrete VCSELs and VCSEL arrays will be compared, including `optical power output-current' and `current-voltage' curves, optical wall plug efficiencies, and modulation characteristics. The use of statistical parameter analysis across a wafer and subsequent parametric wafer maps has proven to be a valuable tool for maintaining control of the fabrication process. The consistency of VCSEL parameters across individual VCSEL arrays will be discussed. VCSELs are very robust devices. Life times at room ambient in excess of 3E6 hours have been reported by several groups. Degradation behavior of selected device parameters will be discussed. Failure analysis demonstrating the effect of proton implant depth on reliability will be presented. ESD damage at forward bias is shown to be process related, while ESD damage at reverse bias is shown to be material related. These VCSELs are ESD Class 1 devices.

  10. Numerical methods for modeling photonic-crystal VCSELs

    DEFF Research Database (Denmark)

    Dems, Maciej; Chung, Il-Sug; Nyakas, Peter

    2010-01-01

    We show comparison of four different numerical methods for simulating Photonic-Crystal (PC) VCSELs. We present the theoretical basis behind each method and analyze the differences by studying a benchmark VCSEL structure, where the PC structure penetrates all VCSEL layers, the entire top-mirror DBR...... to the effective index method. The simulation results elucidate the strength and weaknesses of the analyzed methods; and outline the limits of applicability of the different models....

  11. VCSEL Based Coherent PONs

    DEFF Research Database (Denmark)

    Jensen, Jesper Bevensee; Rodes, Roberto; Caballero Jambrina, Antonio

    2014-01-01

    We present a review of research performed in the area of coherent access technologies employing vertical cavity surface emitting lasers (VCSELs). Experimental demonstrations of optical transmission over a passive fiber link with coherent detection using VCSEL local oscillators and directly modula...

  12. Recent Advances of VCSEL Photonics

    Science.gov (United States)

    Koyama, Fumio

    2006-12-01

    A vertical-cavity surface emitting laser (VCSEL) was invented 30 years ago. A lot of unique features can be expected, such as low-power consumption, wafer-level testing, small packaging capability, and so on. The market of VCSELs has been growing up rapidly in recent years, and they are now key devices in local area networks using multimode optical fibers. Also, long wavelength VCSELs are currently attracting much interest for use in single-mode fiber metropolitan area and wide area network applications. In addition, a VCSEL-based disruptive technology enables various consumer applications such as a laser mouse and laser printers. In this paper, the recent advance of VCSEL photonics will be reviewed, which include the wavelength extension of single-mode VCSELs and their wavelength integration/control. Also, this paper explores the potential and challenges for new functions of VCSELs toward optical signal processing.

  13. MBE growth of VCSELs for high volume applications

    Science.gov (United States)

    Jäger, Roland; Riedl, Michael C.

    2011-05-01

    Mass market applications like laser computer mouse or optical data transmission based on vertical-cavity surface-emitting laser (VCSEL) chips need a high over all yield including epitaxy, processing, dicing, mounting and testing. One yield limitation for VCSEL structures is the emission wavelength variation of the substrate surface area leading to the fraction on laser chips which are below or above the specification limits. For most 850 nm VCSEL products a resonator wavelength variation of ±2 nm is common. This represents an average resonator thickness variation of much less than 1% which is quite challenging to be fulfilled on the entire processed wafer surface area. A high over all yield is demonstrated on MBE grown VCSEL structures.

  14. Transverse mode control in proton-implanted and oxide-confined VCSELs via patterned dielectric anti-phase filters

    Science.gov (United States)

    Kesler, Benjamin; O'Brien, Thomas; Dallesasse, John M.

    2017-02-01

    A novel method for controlling the transverse lasing modes in both proton implanted and oxide-confined vertical- cavity surface-emitting lasers (VCSELs) with a multi-layer, patterned, dielectric anti-phase (DAP) filter is pre- sented. Using a simple photolithographic liftoff process, dielectric layers are deposited and patterned on individual VCSELs to modify (increase or decrease) the mirror reflectivity across the emission aperture via anti-phase reflections, creating spatially-dependent threshold material gain. The shape of the dielectric pattern can be tailored to overlap with specific transverse VCSEL modes or subsets of transverse modes to either facilitate or inhibit lasing by decreasing or increasing, respectively, the threshold modal gain. A silicon dioxide (SiO2) and titanium dioxide (TiO2) anti-phase filter is used to achieve a single-fundamental-mode, continuous-wave output power greater than 4.0 mW in an oxide-confined VCSEL at a lasing wavelength of 850 nm. A filter consisting of SiO2 and TiO2 is used to facilitate injection-current-insensitive fundamental mode and lower order mode lasing in proton implanted VCSELs at a lasing wavelength of 850 nm. Higher refractive index dielectric materials such as amorphous silicon (a-Si) can be used to increase the effectiveness of the anti-phase filter on proton implanted devices by reducing the threshold modal gain of any spatially overlapping modes. This additive, non-destructive method allows for mode selection at any lasing wavelength and for any VCSEL layer structure without the need for semiconductor etching or epitaxial regrowth. It also offers the capability of designing a filter based upon available optical coating materials.

  15. InAs quantum wires on InP substrate for VCSEL applications

    OpenAIRE

    Lamy , Jean-Michel; Paranthoën , Cyril; Levallois , Christophe; Nakkar , Abdulhadi; Folliot , Hervé; Dehaese , Olivier; Le Corre , Alain; Loualiche , Slimane; Castany , Olivier; Dupont , Laurent

    2008-01-01

    International audience; Quantum dash based vertical cavity surface emitting lasers (VCSEL) on InP substrate are presented. Single and close stacking layers were successfully grown with molecular beam epitaxy. Optimized quantum dash layers exhibit a strong polarized 1.55 µm photoluminescence along the [1-10] crystallographic axis. Continuous wave laser emission is demonstrated at room temperature for the first time on a quantum dash VCSEL structure on InP susbtrate. The quantum dash VCSEL lase...

  16. High power VCSELs for miniature optical sensors

    Science.gov (United States)

    Geske, Jon; Wang, Chad; MacDougal, Michael; Stahl, Ron; Follman, David; Garrett, Henry; Meyrath, Todd; Snyder, Don; Golden, Eric; Wagener, Jeff; Foley, Jason

    2010-02-01

    Recent advances in Vertical-cavity Surface-emitting Laser (VCSEL) efficiency and packaging have opened up alternative applications for VCSELs that leverage their inherent advantages over light emitting diodes and edge-emitting lasers (EELs), such as low-divergence symmetric emission, wavelength stability, and inherent 2-D array fabrication. Improvements in reproducible highly efficient VCSELs have allowed VCSELs to be considered for high power and high brightness applications. In this talk, Aerius will discuss recent advances with Aerius' VCSELs and application of these VCSELs to miniature optical sensors such as rangefinders and illuminators.

  17. Characterization of InAs quantum wires on (001)InP: toward the realization of VCSEL structures with a stabilized polarization

    Energy Technology Data Exchange (ETDEWEB)

    Lamy, J.M.; Levallois, C.; Nakhar, A.; Caroff, P.; Paranthoen, C.; Piron, R.; Le Corre, A.; Loualiche, S. [UMR C6082 FOTON - INSA de Rennes, 20 Avenue des Buttes de Coesmes, 35043 Rennes (France); Ramdane, A. [Laboratoire de Photonique et Nanostructures, CNRS UPR20, Route de Nozay, 91460 Marcoussis (France)

    2007-06-15

    We propose a new type of long-wavelength vertical cavity surface emitting laser (VCSEL) which consists of quantum wires (QWires) layers of InAs/InGaAsP grown on InP(001) and dielectrics Bragg mirrors, in order to control the in plane polarization of output power. QWires and quantum wells growth are performed by molecular beam epitaxy. QWires present a strong photoluminescence dependence to the polarization in contrast to the quantum wells, a polarization rate of 33% is measured. The optically pumped VCSEL is fabricated by metallic bonding, which allows the deposition of two dielectrics Bragg mirrors. The VCSEL with an active region based on InGaAs/InGaAsP quantum wells exhibits a lasing emission at 1.578 {mu}m at room temperature under continuous wave operation. The VCSEL with an active region based on quantum wires shows a luminescence at 1.53 {mu}m strongly polarized along the direction [1 anti 10] which is promising for the stabilization of in plane polarization of VCSEL emission. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  18. Characterization of InAs quantum wires on (001)InP: toward the realization of VCSEL structures with a stabilized polarization

    International Nuclear Information System (INIS)

    Lamy, J.M.; Levallois, C.; Nakhar, A.; Caroff, P.; Paranthoen, C.; Piron, R.; Le Corre, A.; Loualiche, S.; Ramdane, A.

    2007-01-01

    We propose a new type of long-wavelength vertical cavity surface emitting laser (VCSEL) which consists of quantum wires (QWires) layers of InAs/InGaAsP grown on InP(001) and dielectrics Bragg mirrors, in order to control the in plane polarization of output power. QWires and quantum wells growth are performed by molecular beam epitaxy. QWires present a strong photoluminescence dependence to the polarization in contrast to the quantum wells, a polarization rate of 33% is measured. The optically pumped VCSEL is fabricated by metallic bonding, which allows the deposition of two dielectrics Bragg mirrors. The VCSEL with an active region based on InGaAs/InGaAsP quantum wells exhibits a lasing emission at 1.578 μm at room temperature under continuous wave operation. The VCSEL with an active region based on quantum wires shows a luminescence at 1.53 μm strongly polarized along the direction [1 anti 10] which is promising for the stabilization of in plane polarization of VCSEL emission. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  19. VCSELs and silicon light sources exploiting SOI grating mirrors

    DEFF Research Database (Denmark)

    Chung, Il-Sug; Mørk, Jesper

    2012-01-01

    In this talk, novel vertical-cavity laser structure consisting of a dielectric Bragg reflector, a III-V active region, and a high-index-contrast grating made in the Si layer of a silicon-on-insulator (SOI) wafer will be presented. In the Si light source version of this laser structure, the SOI...... the Bragg reflector. Numerical simulations show that both the silicon light source and the VCSEL exploiting SOI grating mirrors have superior performances, compared to existing silicon light sources and long wavelength VCSELs. These devices are highly adequate for chip-level optical interconnects as well...

  20. 130-nm tunable grating-mirror VCSEL

    DEFF Research Database (Denmark)

    Chung, Il-Sug; Mørk, Jesper

    2014-01-01

    configuration instead of the extended cavity configuration can bring 130-nm tuning range around 1330-nm wavelength. The air-coupled cavity is known to reduce the quantum confinement factor in VCSELs, increasing threshold. In our air-coupled cavity HCG VCSEL case, the very short power penetration length...... in the HCG minimizes this reduction of the quantum confinement factor, not as significant as in the air-coupled cavity DBR VCSEL....

  1. Growth of GaAs-based VCSEL/RCE Structures for Optoelectronic Applications via Molecular Beam Epitaxy

    Directory of Open Access Journals (Sweden)

    A. S. Somintac

    2003-06-01

    Full Text Available High intensity and sharp emission peaks, at light-hole (842 nm and heavy-hole (857 nm excitonic transitionsfor a 90 Å GaAs quantum well (QW were observed for vertical-cavity surface-emitting laser (VCSELstructure. Excellent wavelength selectivity and sensitivity were demonstrated by resonant cavity enhanced(RCE photodetector at 859 nm, corresponding to the energy level of a 95 Å GaAs quantum well.

  2. Characterization of InAs quantum wires on (001) InP: toward the realization of VCSEL structures with a stabilized polarization

    OpenAIRE

    Lamy , Jean-Michel; Levallois , Christophe; Nakkar , Abdulhadi; Caroff , Philippe; Paranthoen , Cyril; Dehaese , Olivier; Le Corre , Alain; Ramdane , Abderrahim; Loualiche , Slimane

    2006-01-01

    International audience; We propose a new type of long-wavelength vertical cavity surface emitting laser (VCSEL) which consists of quantum wires (QWires) layers of InAs/InGaAsP grown on InP(001) and dielectrics Bragg mirrors, in order to control the in plane polarization of output power. QWires and quantum wells growth are performed by molecular beam epitaxy. QWires present a strong photoluminescence dependence to the polarization in contrast to the quantum wells, a polarization rate of 33% is...

  3. Ultra-wideband WDM VCSEL arrays by lateral heterogeneous integration

    Science.gov (United States)

    Geske, Jon

    Advancements in heterogeneous integration are a driving factor in the development of evermore sophisticated and functional electronic and photonic devices. Such advancements will merge the optical and electronic capabilities of different material systems onto a common integrated device platform. This thesis presents a new lateral heterogeneous integration technology called nonplanar wafer bonding. The technique is capable of integrating multiple dissimilar semiconductor device structures on the surface of a substrate in a single wafer bond step, leaving different integrated device structures adjacent to each other on the wafer surface. Material characterization and numerical simulations confirm that the material quality is not compromised during the process. Nonplanar wafer bonding is used to fabricate ultra-wideband wavelength division multiplexed (WDM) vertical-cavity surface-emitting laser (VCSEL) arrays. The optically-pumped VCSEL arrays span 140 nm from 1470 to 1610 nm, a record wavelength span for devices operating in this wavelength range. The array uses eight wavelength channels to span the 140 nm with all channels separated by precisely 20 nm. All channels in the array operate single mode to at least 65°C with output power uniformity of +/- 1 dB. The ultra-wideband WDM VCSEL arrays are a significant first step toward the development of a single-chip source for optical networks based on coarse WDM (CWDM), a low-cost alternative to traditional dense WDM. The CWDM VCSEL arrays make use of fully-oxidized distributed Bragg reflectors (DBRs) to provide the wideband reflectivity required for optical feedback and lasing across 140 rim. In addition, a novel optically-pumped active region design is presented. It is demonstrated, with an analytical model and experimental results, that the new active-region design significantly improves the carrier uniformity in the quantum wells and results in a 50% lasing threshold reduction and a 20°C improvement in the peak

  4. High-efficiency VCSEL arrays for illumination and sensing in consumer applications

    Science.gov (United States)

    Seurin, Jean-Francois; Zhou, Delai; Xu, Guoyang; Miglo, Alexander; Li, Daizong; Chen, Tong; Guo, Baiming; Ghosh, Chuni

    2016-03-01

    There has been increased interest in vertical-cavity surface-emitting lasers (VCSELs) for illumination and sensing in the consumer market, especially for 3D sensing ("gesture recognition") and 3D image capture. For these applications, the typical wavelength range of interest is 830~950nm and power levels vary from a few milli-Watts to several Watts. The devices are operated in short pulse mode (a few nano-seconds) with fast rise and fall times for time-of-flight applications (ToF), or in CW/quasi-CW for structured light applications. In VCSELs, the narrow spectrum and its low temperature dependence allows the use of narrower filters and therefore better signal-to-noise performance, especially for outdoor applications. In portable devices (mobile devices, wearable devices, laptops etc.) the size of the illumination module (VCSEL and optics) is a primary consideration. VCSELs offer a unique benefit compared to other laser sources in that they are "surface-mountable" and can be easily integrated along with other electronics components on a printed circuit board (PCB). A critical concern is the power-conversion efficiency (PCE) of the illumination source operating at high temperatures (>50 deg C). We report on various VCSEL based devices and diffuser-integrated modules with high efficiency at high temperatures. Over 40% PCE was achieved in broad temperature range of 0-70 °C for either low power single devices or high power VCSEL arrays, with sub- nano-second rise and fall time. These high power VCSEL arrays show excellent reliability, with extracted mean-time-to-failure (MTTF) of over 500 years at 60 °C ambient temperature and 8W peak output.

  5. Selective structural source identification

    Science.gov (United States)

    Totaro, Nicolas

    2018-04-01

    In the field of acoustic source reconstruction, the inverse Patch Transfer Function (iPTF) has been recently proposed and has shown satisfactory results whatever the shape of the vibrating surface and whatever the acoustic environment. These two interesting features are due to the virtual acoustic volume concept underlying the iPTF methods. The aim of the present article is to show how this concept of virtual subsystem can be used in structures to reconstruct the applied force distribution. Some virtual boundary conditions can be applied on a part of the structure, called virtual testing structure, to identify the force distribution applied in that zone regardless of the presence of other sources outside the zone under consideration. In the present article, the applicability of the method is only demonstrated on planar structures. However, the final example show how the method can be applied to a complex shape planar structure with point welded stiffeners even in the tested zone. In that case, if the virtual testing structure includes the stiffeners the identified force distribution only exhibits the positions of external applied forces. If the virtual testing structure does not include the stiffeners, the identified force distribution permits to localize the forces due to the coupling between the structure and the stiffeners through the welded points as well as the ones due to the external forces. This is why this approach is considered here as a selective structural source identification method. It is demonstrated that this approach clearly falls in the same framework as the Force Analysis Technique, the Virtual Fields Method or the 2D spatial Fourier transform. Even if this approach has a lot in common with these latters, it has some interesting particularities like its low sensitivity to measurement noise.

  6. Modal gain and confinement factors in top- and bottom-emitting photonic-crystal VCSEL

    International Nuclear Information System (INIS)

    Czyszanowski, T; Thienpont, H; Panajotov, K; Dems, M

    2008-01-01

    We investigate the modal characteristics of a phosphide photonic-crystal vertical-cavity surface-emitting diode laser (VCSEL) by using the three-dimensional, full vectorial plane wave admittance method. A single-defect, photonic crystal is defined as a regular, hexagonal net of holes with varying depths. The modal gain and confinement factors are compared for two VCSEL structures: with emission either through the DBR with the photonic crystal or through the DBR free of photonic crystal. Significant improvement in the beam quality is demonstrated for the second design

  7. High-power VCSELs for smart munitions

    Science.gov (United States)

    Geske, Jon; MacDougal, Michael; Cole, Garrett; Snyder, Donald

    2006-08-01

    The next generation of low-cost smart munitions will be capable of autonomously detecting and identifying targets aided partly by the ability to image targets with compact and robust scanning rangefinder and LADAR capabilities. These imaging systems will utilize arrays of high performance, low-cost semiconductor diode lasers capable of achieving high peak powers in pulses ranging from 5 to 25 nanoseconds in duration. Aerius Photonics is developing high-power Vertical-Cavity Surface-Emitting Lasers (VCSELs) to meet the needs of these smart munitions applications. The authors will report the results of Aerius' development program in which peak pulsed powers exceeding 60 Watts were demonstrated from single VCSEL emitters. These compact packaged emitters achieved pulse energies in excess of 1.5 micro-joules with multi kilo-hertz pulse repetition frequencies. The progress of the ongoing effort toward extending this performance to arrays of VCSEL emitters and toward further improving laser slope efficiency will be reported.

  8. Comparison of single-/few-/multi-mode 850 nm VCSELs for optical OFDM transmission.

    Science.gov (United States)

    Kao, Hsuan-Yun; Tsai, Cheng-Ting; Leong, Shan-Fong; Peng, Chun-Yen; Chi, Yu-Chieh; Huang, Jian Jang; Kuo, Hao-Chung; Shih, Tien-Tsorng; Jou, Jau-Ji; Cheng, Wood-Hi; Wu, Chao-Hsin; Lin, Gong-Ru

    2017-07-10

    For high-speed optical OFDM transmission applications, a comprehensive comparison of the homemade multi-/few-/single-transverse mode (MM/FM/SM) vertical cavity surface emitting laser (VCSEL) chips is performed. With microwave probe, the direct encoding of pre-leveled 16-QAM OFDM data and transmission over 100-m-long OM4 multi-mode-fiber (MMF) are demonstrated for intra-datacenter applications. The MM VCSEL chip with the largest emission aperture of 11 μm reveals the highest differential quantum efficiency which provides the highest optical power of 8.67 mW but exhibits the lowest encodable bandwidth of 21 GHz. In contrast, the SM VCSEL chip fabricated with the smallest emission aperture of only 3 μm provides the highest 3-dB encoding bandwidth up to 23 GHz at a cost of slight heat accumulation. After optimization, with the trade-off set between the receiving signal-to-noise ratio (SNR) and bandwidth, the FM VCSEL chip guarantees the highest optical OFDM transmission bit rate of 96 Gbit/s under back-to-back case with its strongest throughput. Among three VCSEL chips, the SM VCSEL chip with nearly modal-dispersion free feature is treated as the best candidate for carrying the pre-leveled 16-QAM OFDM data over 100-m OM4-MMF with same material structure but exhibits different oxide-layer confined gain cross-sections with one another at 80-Gbit/s with the smallest receiving power penalty of 1.77 dB.

  9. Optical Characterizations of VCSEL for Emission at 850 nm with Al Oxide Confinement Layers

    Science.gov (United States)

    Mokhtari, Merwan; Pagnod-Rossiaux, Philippe; Laruelle, Francois; Landesman, Jean-Pierre; Moreac, Alain; Levallois, Christophe; Cassidy, Daniel T.

    2018-03-01

    In-plane micro-photoluminescence (μ-PL) and micro-reflectivity measurements have been performed at room temperature by optical excitation perpendicular to the surface of two different structures: a complete vertical surface-emitting laser (VCSEL) structure and a VCSEL without the upper p-type distributed Bragg reflector (P-DBR). The two structures were both laterally oxidized and measurements were made on the top of oxidized and unoxidized regions. We show that, since the photoluminescence (PL) spectra consist of the cumulative effect of InGaAs/AlGaAs multi-quantum wells (MQWs) luminescence and interferences in the DBR, the presence or not of the P-DBR and oxide layers can significantly modify the spectrum. μ-PL mapping performed on full VCSEL structures clearly shows oxidized and unoxidized regions that are not resolved with visible light optical microscopy. Finally, preliminary measurements of the degree of polarization (DOP) of the PL have been made on a complete VCSEL structure before and after an oxidation process. We obtain an image of DOP measured by polarization-resolved μ-PL. These measurements allow us to evaluate the main components of strain.

  10. Room temperature continuous wave mid-infrared VCSEL operating at 3.35 μm

    Science.gov (United States)

    Jayaraman, V.; Segal, S.; Lascola, K.; Burgner, C.; Towner, F.; Cazabat, A.; Cole, G. D.; Follman, D.; Heu, P.; Deutsch, C.

    2018-02-01

    Tunable vertical cavity surface emitting lasers (VCSELs) offer a potentially low cost tunable optical source in the 3-5 μm range that will enable commercial spectroscopic sensing of numerous environmentally and industrially important gases including methane, ethane, nitrous oxide, and carbon monoxide. Thus far, achieving room temperature continuous wave (RTCW) VCSEL operation at wavelengths beyond 3 μm has remained an elusive goal. In this paper, we introduce a new device structure that has enabled RTCW VCSEL operation near the methane absorption lines at 3.35 μm. This device structure employs two GaAs/AlGaAs mirrors wafer-bonded to an optically pumped active region comprising compressively strained type-I InGaAsSb quantum wells grown on a GaSb substrate. This substrate is removed in processing, as is one of the GaAs mirror substrates. The VCSEL structure is optically pumped at room temperature with a CW 1550 nm laser through the GaAs substrate, while the emitted 3.3 μm light is captured out of the top of the device. Power and spectrum shape measured as a function of pump power exhibit clear threshold behavior and robust singlemode spectra.

  11. Wavelength tunable MEMS VCSELs for OCT imaging

    DEFF Research Database (Denmark)

    Sahoo, Hitesh Kumar; Ansbæk, Thor; Ottaviano, Luisa

    2018-01-01

    MEMS VCSELs are one of the most promising swept source (SS) lasers for optical coherence tomography (OCT) and one of the best candidates for future integration with endoscopes, surgical probes and achieving an integrated OCT system. However, the current MEMS-based SS are processed on the III...

  12. Toward more efficient fabrication of high-density 2-D VCSEL arrays for spatial redundancy and/or multi-level signal communication

    Science.gov (United States)

    Roscher, Hendrik; Gerlach, Philipp; Khan, Faisal Nadeem; Kroner, Andrea; Stach, Martin; Weigl, Alexander; Michalzik, Rainer

    2006-04-01

    We present flip-chip attached high-speed VCSELs in 2-D arrays with record-high intra-cell packing densities. The advances of VCSEL array technology toward improved thermal performance and more efficient fabrication are reviewed, and the introduction of self-aligned features to these devices is pointed out. The structure of close-spaced wedge-shaped VCSELs is discussed and their static and dynamic characteristics are presented including an examination of the modal structure by near-field measurements. The lasers flip-chip bonded to a silicon-based test platform exhibit 3-dB and 10-dB bandwidths of 7.7 GHz and 9.8 GHz, respectively. Open 12.5 Gbit/s two-level eye patterns are demonstrated. We discuss the uses of high packing densities for the increase of the total amount of data throughput an array can deliver in the course of its life. One such approach is to provide up to two backup VCSELs per fiber channel that can extend the lifetimes of parallel transmitters through redundancy of light sources. Another is to increase the information density by using multiple VCSELs per 50 μm core diameter multimode fiber to generate more complex signals. A novel scheme using three butt-coupled VCSELs per fiber for the generation of four-level signals in the optical domain is proposed. First experiments are demonstrated using two VCSELs butt-coupled to the same standard glass fiber, each modulated with two-level signals to produce four-level signals at the photoreceiver. A four-level direct modulation of one VCSEL within a triple of devices produced first 20.6 Gbit/s (10.3 Gsymbols/s) four-level eyes, leaving two VCSELs as backup sources.

  13. Selected topics in nuclear structure

    International Nuclear Information System (INIS)

    1994-01-01

    The collection of abstracts on selected topics in nuclear structure are given. Special attention pays to collective excitations and high-spin states of nuclei, giant resonance structure, nuclear reaction mechanisms and so on

  14. High-speed VCSEL-based optical interconnects

    Science.gov (United States)

    Ishak, Waguih S.

    2001-11-01

    Vertical Cavity Surface Emitting Lasers (VCSEL) have made significant inroads into commercial realization especially in the area of data communications. Single VCSEL devices are key components in Gb Ethernet Transceivers. A multi-element VCSEL array is the key enabling technology for high-speed multi Gb/s parallel optical interconnect modules. In 1996, several companies introduced a new generation of fiber optic products based VCSEL technology such as multimode fiber transceivers for the ANSI Fiber Channel and Gigabit Ethernet IEEE 802.3 standards. VCSELs offer unique advantages over its edge-emitting counterparts in several areas. These include low-cost (LED-like) manufacturability, low current operation and array integrability. As data rates continue to increase, VCSELs offer the advantage of being able to provide the highest modulation bandwidth per milliamp of modulation current. Currently, most of the VCSEL-based products use short (780 - 980 nm) wavelength lasers. However, significant research efforts are taking place at universities and industrial research labs around the world to develop reliable, manufacturable and high-power long (1300 - 1550 nm) wavelength VCSELs. These lasers will allow longer (several km) transmission distances and will help alleviate some of the eye-safety issues. Perhaps, the most important advantage of VCSELs is the ability to form two-dimensional arrays much easier than in the case of edge-emitting lasers. These arrays (single and two-dimensional) will allow a whole new family of applications, specifically in very high-speed computer and switch interconnects.

  15. Selected topics in nuclear structure

    International Nuclear Information System (INIS)

    Solov'ev, V.G.; Gromov, K.Ya.; Malov, L.A.; Shilov, V.M.

    1994-01-01

    The Fourth International Conference on selected topics in nuclear structure was held at Dubna in July 1994 on recent experimental and theoretical investigations in nuclear structure. Topics discussed were the following: nuclear structure at low-energy excitations (collective quasiparticle phenomena, proton-neutron interactions, microscopic and phenomenological theories of nuclear structure; nuclear structure studies with charged particles. heavy ions, neutrons and photons; nuclei at high angular momenta and superdeformation, structure and decay properties of giant resonances, charge-exchange resonances and β-decay; semiclassical approach of large amplitude collective motion and structure of hot nuclei

  16. Selected topics in nuclear structure

    Energy Technology Data Exchange (ETDEWEB)

    Solov` ev, V G; Gromov, K Ya; Malov, L A; Shilov, V M

    1994-12-31

    The Fourth International Conference on selected topics in nuclear structure was held at Dubna in July 1994 on recent experimental and theoretical investigations in nuclear structure. Topics discussed were the following: nuclear structure at low-energy excitations (collective quasiparticle phenomena, proton-neutron interactions, microscopic and phenomenological theories of nuclear structure; nuclear structure studies with charged particles). heavy ions, neutrons and photons; nuclei at high angular momenta and superdeformation, structure and decay properties of giant resonances, charge-exchange resonances and {beta}-decay; semiclassical approach of large amplitude collective motion and structure of hot nuclei.

  17. Opportunity structures for selective exposure

    DEFF Research Database (Denmark)

    Skovsgaard, Morten; Shehata, Adam; Strömbäck, Jesper

    2016-01-01

    Abstract The transition from low-choice to high-choice media environments has raised new concerns about selective exposure. In this context, two types of selective media exposure are relevant. One is selectivity based on political ideological preferences, the other selectivity based on political...... interest. Evidence for both has been found primarily in an American context, while there is less research on European countries. This is problematic, as the opportunity structures for different forms of selectivity vary across media environments. Against this background, the purpose of this study...

  18. Compactly packaged monolithic four-wavelength VCSEL array with 100-GHz wavelength spacing for future-proof mobile fronthaul transport.

    Science.gov (United States)

    Lee, Eun-Gu; Mun, Sil-Gu; Lee, Sang Soo; Lee, Jyung Chan; Lee, Jong Hyun

    2015-01-12

    We report a cost-effective transmitter optical sub-assembly using a monolithic four-wavelength vertical-cavity surface-emitting laser (VCSEL) array with 100-GHz wavelength spacing for future-proof mobile fronthaul transport using the data rate of common public radio interface option 6. The wavelength spacing is achieved using selectively etched cavity control layers and fine current adjustment. The differences in operating current and output power for maintaining the wavelength spacing of four VCSELs are fiber without any dispersion-compensation techniques.

  19. Temperature dependence of 1.55 μm VCSELs

    Science.gov (United States)

    Masum, J.; Balkan, N.; Adams, M. J.

    1998-08-01

    The temperature for minimum threshold carrier concentration in 1.55 μm VCSELs can be significantly lower than that at which the peak gain matches the cavity resonance. A simple model is implemented to investigate the magnitude of this temperature difference and to aid the design of VCSELs for room temperature operation.

  20. 3D finite element simulation of optical modes in VCSELs

    OpenAIRE

    Rozova, M.; Pomplun, J.; Zschiedrich, L.; Schmidt, F.; Burger, S.

    2011-01-01

    We present a finite element method (FEM) solver for computation of optical resonance modes in VCSELs. We perform a convergence study and demonstrate that high accuracies for 3D setups can be attained on standard computers. We also demonstrate simulations of thermo-optical effects in VCSELs.

  1. 100 Gb/s single VCSEL data transmission link

    DEFF Research Database (Denmark)

    Rodes Lopez, Roberto; Estaran Tolosa, Jose Manuel; Li, Bomin

    2012-01-01

    100 Gb/s optical fiber transmission link with a single 1.5 um VCSEL has been experimentally demonstrated using 4-level pulse amplitude modulation.......100 Gb/s optical fiber transmission link with a single 1.5 um VCSEL has been experimentally demonstrated using 4-level pulse amplitude modulation....

  2. Commercialized VCSEL components fabricated at TrueLight Corporation

    Science.gov (United States)

    Pan, Jin-Shan; Lin, Yung-Sen; Li, Chao-Fang A.; Chang, C. H.; Wu, Jack; Lee, Bor-Lin; Chuang, Y. H.; Tu, S. L.; Wu, Calvin; Huang, Kai-Feng

    2001-05-01

    TrueLight Corporation was found in 1997 and it is the pioneer of VCSEL components supplier in Taiwan. We specialize in the production and distribution of VCSEL (Vertical Cavity Surface Emitting Laser) and other high-speed PIN-detector devices and components. Our core technology is developed to meet blooming demand of fiber optic transmission. Our intention is to diverse the device application into data communication, telecommunication and industrial markets. One mission is to provide the high performance, highly reliable and low-cost VCSEL components for data communication and sensing applications. For the past three years, TrueLight Corporation has entered successfully into the Gigabit Ethernet and the Fiber Channel data communication area. In this paper, we will focus on the fabrication of VCSEL components. We will present you the evolution of implanted and oxide-confined VCSEL process, device characterization, also performance in Gigabit data communication and the most important reliability issue

  3. Émission spontanée amplifiée (ÉSA) dans une structure à double cavité verticale (Bi-VCSEL)

    Science.gov (United States)

    Boucher, Y.; Gayraud, L.

    2004-11-01

    Nous présentons une étude théorique de l'Émission Spontanée Amplifiée dans une structure verticale à double cavité, décrite en termes de couplage d'ondes. Chaque cavité y est représentée par un saut de phase, tandis que les puits quantiques sont assimilés à des singularités de Dirac de la permittivité. Les sources sont prises en compte dans le cadre du formalisme des matrices de transfert étendues (3 × 3), qui inclut la saturation des zones actives sous l'effet du champ interne. Dans le plan spectral, celui-ci apparaît, au même titre que le champ émis, filtré par la fonction de transfert bimode de la structure.

  4. Selected topics in nuclear structure

    International Nuclear Information System (INIS)

    Stachura, Z.

    1984-09-01

    19. winter school in Zakopane was devoted to selected topics in nuclear structure such as: production of spin resonances, heavy ions reactions and their applications to the investigation of high spin states, octupole deformations, excited states and production of new elements etc. The experimental data are ofen compared with theoretical predictions. Report contains 28 papers. (M.F.W.)

  5. Self-aligned BCB planarization method for high-frequency signal injection in a VCSEL with an integrated modulator

    Science.gov (United States)

    Marigo-Lombart, Ludovic; Doucet, Jean-Baptiste; Lecestre, Aurélie; Reig, Benjamin; Rousset, Bernard; Thienpont, Hugo; Panajotov, Krassimir; Almuneau, Guilhem

    2016-04-01

    The huge increase of datacom capacities requires lasers sources with more and more bandwidth performances. Vertical-Cavity Surface-Emitting Lasers (VCSEL) in direct modulation is a good candidate, already widely used for short communication links such as in datacenters. Recently several different approaches have been proposed to further extend the direct modulation bandwidth of these devices, by improving the VCSEL structure, or by combining the VCSEL with another high speed element such as lateral slow light modulator or transistor/laser based structure (TVCSEL). We propose to increase the modulation bandwidth by vertically integrating a continuous-wave VCSEL with a high-speed electro-modulator. This vertical structure implies multiple electrodes with sufficiently good electrical separation between the different input electrical signals. This high frequency modulation requires both good electrical insulation between metal electrodes and an optimized design of the coplanar lines. BenzoCyclobutene (BCB) thanks to its low dielectric constant, low losses, low moisture absorption and good thermal stability, is often used as insulating layer. Also, BCB planarization offers the advantages of simpler and more reliable technological process flow in such integrated VCSEL/modulator structures with important reliefs. As described by Burdeaux et al. a degree of planarization (DOP) of about 95% can be achieved by simple spin coating whatever the device thickness. In most of the cases, the BCB planarization process requires an additional photolithography step in order to open an access to the mesa surface, thus involving a tight mask alignment and resulting in a degraded planarization. In this paper, we propose a self-aligned process with improved BCB planarization by combining a hot isostatic pressing derived from nanoimprint techniques with a dry plasma etching step.

  6. Proton Irradiation Effects in Oxide-Confined Vertical Cavity Surface Emitting Laser (VCSEL) Diodes

    International Nuclear Information System (INIS)

    Armendariz, M.G.; Barnes, C.E.; Choquette, K.D.; Guertin, S.; Hash, G.L.; Schwank, J.R.; Swift, G.M.

    1999-01-01

    Recent space experience has shown that the use of commercial optocouplers can be problematic in spacecraft, such as TOPEX/Poseidon, that must operate in significant radiation environments. Radiation--induced failures of these devices have been observed in space and have been further documented at similar radiation doses in the laboratory. The ubiquitous use of optocouplers in spacecraft systems for a variety of applications, such as electrical isolation, switching and power transfer, is indicative of the need for optocouplers that can withstand the space radiation environment. In addition, the distributed nature of their use implies that it is not particularly desirable to shield optocouplers for use in radiation environments. Thus, it will be important for the space community to have access to radiation hardened/tolerant optocouplers. For many microelectronic and photonic devices, it is difficult to achieve radiation hardness without sacrificing performance. However, in the case of optocouplers, one should be able to achieve both superior radiation hardness and performance for such characteristics as switching speed, current transfer ratio (CTR), minimum power usage and array power transfer, if standard light emitting diodes (LEDs), such as those in the commercial optocouplers mentioned above, are avoided, and VCSELs are employed as the emitter portion of the optocoupler. The physical configuration of VCSELs allows one to achieve parallel use of an array of devices and construct a multichannel optocoupler in the standard fashion with the emitters and detectors looking at each other. In addition, detectors similar in structure to the VCSELs can be fabricated which allows bidirectional functionality of the optocoupler. Recent discussions suggest that VCSELs will enjoy widespread applications in the telecommunications and data transfer fields

  7. Bidirectional uncompressed HD video distribution over fiber employing VCSELs

    DEFF Research Database (Denmark)

    Estaran Tolosa, Jose Manuel; Vegas Olmos, Juan José; Rodes, G. A.

    2012-01-01

    We report on a bidirectional system in which VCSELs are simultaneously modulated with two uncompressed HD video signals. The results show a large power budget and a negligible penalty over 10 km long transmission links.......We report on a bidirectional system in which VCSELs are simultaneously modulated with two uncompressed HD video signals. The results show a large power budget and a negligible penalty over 10 km long transmission links....

  8. VCSEL-based sensors for distance and velocity

    Science.gov (United States)

    Moench, Holger; Carpaij, Mark; Gerlach, Philipp; Gronenborn, Stephan; Gudde, Ralph; Hellmig, Jochen; Kolb, Johanna; van der Lee, Alexander

    2016-03-01

    VCSEL based sensors can measure distance and velocity in three dimensional space and are already produced in high quantities for professional and consumer applications. Several physical principles are used: VCSELs are applied as infrared illumination for surveillance cameras. High power arrays combined with imaging optics provide a uniform illumination of scenes up to a distance of several hundred meters. Time-of-flight methods use a pulsed VCSEL as light source, either with strong single pulses at low duty cycle or with pulse trains. Because of the sensitivity to background light and the strong decrease of the signal with distance several Watts of laser power are needed at a distance of up to 100m. VCSEL arrays enable power scaling and can provide very short pulses at higher power density. Applications range from extended functions in a smartphone over industrial sensors up to automotive LIDAR for driver assistance and autonomous driving. Self-mixing interference works with coherent laser photons scattered back into the cavity. It is therefore insensitive to environmental light. The method is used to measure target velocity and distance with very high accuracy at distances up to one meter. Single-mode VCSELs with integrated photodiode and grating stabilized polarization enable very compact and cost effective products. Besides the well know application as computer input device new applications with even higher accuracy or for speed over ground measurement in automobiles and up to 250km/h are investigated. All measurement methods exploit the known VCSEL properties like robustness, stability over temperature and the potential for packages with integrated optics and electronics. This makes VCSEL sensors ideally suited for new mass applications in consumer and automotive markets.

  9. VCSELs Fundamentals, Technology and Applications of Vertical-Cavity Surface-Emitting Lasers

    CERN Document Server

    2013-01-01

    The huge progress which has been achieved in the field is covered here, in the first comprehensive monograph on vertical-cavity surface-emitting lasers (VCSELs) since eight years. Apart from chapters reviewing the research field and the laser fundamentals, there are comprehensive updates on red and blue emitting VCSELs, telecommunication VCSELs, optical transceivers, and parallel-optical links for computer interconnects. Entirely new contributions are made to the fields of vectorial three-dimensional optical modeling, single-mode VCSELs, polarization control, polarization dynamics, very-high-speed design, high-power emission, use of high-contrast gratings, GaInNAsSb long-wavelength VCSELs, optical video links, VCSELs for optical mice and sensing, as well as VCSEL-based laser printing. The book appeals to researchers, optical engineers and graduate students.

  10. An iterative model for the steady state current distribution in oxide-confined vertical-cavity surface-emitting lasers (VCSELs)

    Science.gov (United States)

    Chuang, Hsueh-Hua

    The purpose of this dissertation is to develop an iterative model for the analysis of the current distribution in vertical-cavity surface-emitting lasers (VCSELs) using a circuit network modeling approach. This iterative model divides the VCSEL structure into numerous annular elements and uses a circuit network consisting of resistors and diodes. The measured sheet resistance of the p-distributed Bragg reflector (DBR), the measured sheet resistance of the layers under the oxide layer, and two empirical adjustable parameters are used as inputs to the iterative model to determine the resistance of each resistor. The two empirical values are related to the anisotropy of the resistivity of the p-DBR structure. The spontaneous current, stimulated current, and surface recombination current are accounted for by the diodes. The lateral carrier transport in the quantum well region is analyzed using drift and diffusion currents. The optical gain is calculated as a function of wavelength and carrier density from fundamental principles. The predicted threshold current densities for these VCSELs match the experimentally measured current densities over the wavelength range of 0.83 mum to 0.86 mum with an error of less than 5%. This model includes the effects of the resistance of the p-DBR mirrors, the oxide current-confining layer and spatial hole burning. Our model shows that higher sheet resistance under the oxide layer reduces the threshold current, but also reduces the current range over which single transverse mode operation occurs. The spatial hole burning profile depends on the lateral drift and diffusion of carriers in the quantum wells but is dominated by the voltage drop across the p-DBR region. To my knowledge, for the first time, the drift current and the diffusion current are treated separately. Previous work uses an ambipolar approach, which underestimates the total charge transferred in the quantum well region, especially under the oxide region. However, the total

  11. Active inductor shunt peaking in high-speed VCSEL driver design

    CERN Document Server

    Liang, Futian; Hou, Suen; Liu, Chonghan; Liu, Tiankuan; Su, Da-Shung; Teng, Ping-Kun; Xiang, Annie; Ye, Jingbo; Jin, Ge

    2013-01-01

    An all transistor active inductor shunt peaking structure has been used in a prototype of 8-Gbps high-speed VCSEL driver which is designed for the optical link in ATLAS liquid Argon calorimeter upgrade. The VCSEL driver is fabricated in a commercial 0.25-um Silicon-on-Sapphire (SoS) CMOS process for radiation tolerant purpose. The all transistor active inductor shunt peaking is used to overcome the bandwidth limitation from the CMOS process. The peaking structure has the same peaking effect as the passive one, but takes a small area, does not need linear resistors and can overcome the process variation by adjust the peaking strength via an external control. The design has been tapped out, and the prototype has been proofed by the preliminary electrical test results and bit error ratio test results. The driver achieves 8-Gbps data rate as simulated with the peaking. We present the all transistor active inductor shunt peaking structure, simulation and test results in this paper.

  12. VCSEL-based radiation tolerant optical data links

    CERN Document Server

    Gregor, I M; Dowell, J; Jovanovic, P; Kootz, A; Mahout, G; Mandic, I; Weidberg, T

    2000-01-01

    The Large Hadron Collider (LHC) will become operational in 2005 at The European Laboratory for Particle Physics (CERN). The LHC will be the highest energy proton-proton collider in the world. One of the electronic particle detectors which will operate at the LHC is called ATLAS. The environment for electronics placed within ATLAS is extremely hostile due to the high levels of radiation and the general lack of access to components during the expected 10 year lifetime of the experiment. It is planned to use custom radiation tolerant VCSEL- based optical links to transfer data from the ATLAS inner detector to remote data acquisition electronics. A low mass, non-magnetic and radiation tolerant VCSEL packaging has been developed for the most hostile region in the center of ATLAS where the inner detector is located. The performance of the package is reported on. Qualification tests of commercial VCSELs are also described. The VCSELs were irradiated with neutrons (up to 8.10/sup 14/ n(1 MeV)/cm/sup 2/) and annealing...

  13. 1060-nm Tunable Monolithic High Index Contrast Subwavelength Grating VCSEL

    DEFF Research Database (Denmark)

    Ansbæk, Thor; Chung, Il-Sug; Semenova, Elizaveta

    2013-01-01

    We present the first tunable vertical-cavity surface-emitting laser (VCSEL) where the top distributed Bragg reflector has been completely substituted by an air-cladded high-index-contrast subwavelength grating (HCG) mirror. In this way, an extended cavity design can be realized by reducing...

  14. Optimization of VCSELs for Self-Mixing Sensing

    DEFF Research Database (Denmark)

    Larsson, David; Yvind, Kresten; Chung, Il-Sug

    2010-01-01

    We have simulated the variations in optical output power from a vertical-cavity surface-emitting laser (VCSEL) subject to self-mixing feedback, which is very important for applications in sensing. In order to maximize the self-mixing signal for a given feedback we have optimized the epitaxial...

  15. Selected topics in nuclear structure

    International Nuclear Information System (INIS)

    Faessler, A.

    1990-01-01

    Today's dream of nuclear structure physics is to calculate the properties of nuclei starting from Quantum-Chromodynamics (QCD). However, we are definitely not able to do that today and may be even in the future one would wish only to show in principle that this is possible. It probably will never be a daily approach to study excitation energies, transitions probabilities and other properties of nuclei. This paper discusses the possibility of coming from the shore of QCD to the other side of the river, to nuclear structure, not in one great arch buy like medieval bridges in several arches grounded each solidly on pillars going down to the river floor and by that connecting theory with the solid ground of experiments. The first arch is meant to connect QCD and the nucleon-nucleon phase shifts with the help to the nucleon-nucleon phase shifts with the experimentally fitted effective interactions for the final model spaces used in nuclear structure calculations. This is at the moment still by far the weakest arch although a large amount of work and ideas have been invested since about the middle of the 60's to derive a theory of effective interactions and to establish the connection of the effective interaction fitted to nuclear structure data with the bare interaction between nucleons in the vacuum. The last arch is connecting the effective nucleon-nucleon interaction with nuclear structure properties

  16. Towards Automatic Decentralized Control Structure Selection

    DEFF Research Database (Denmark)

    for decentralized control is determined automatically, and the resulting decentralized control structure is automatically tuned using standard techniques. Dynamic simulation of the resulting process system gives immediate feedback to the process design engineer regarding practical operability of the process......A subtask in integration of design and control of chemical processes is the selection of a control structure. Automating the selection of the control structure enables sequential integration of process and controld esign. As soon as the process is specified or computed, a structure....... The control structure selection problem is formulated as a special MILP employing cost coefficients which are computed using Parseval's theorem combined with RGA and IMC concepts. This approach enables selection and tuning of large-scale plant-wide decentralized controllers through efficient combination...

  17. Towards Automatic Decentralized Control Structure Selection

    DEFF Research Database (Denmark)

    Jørgensen, John Bagterp; Jørgensen, Sten Bay

    2000-01-01

    for decentralized control is determined automatically, and the resulting decentralized control structure is automatically tuned using standard techniques. Dynamic simulation of the resulting process system gives immediate feedback to the process design engineer regarding practical operability of the process......A subtask in integration of design and control of chemical processes is the selection of a control structure. Automating the selection of the control structure enables sequential integration of process and control design. As soon as the process is specified or computed, a structure....... The control structure selection problem is formulated as a special MILP employing cost coefficients which are computed using Parseval's theorem combined with RGA and IMC concepts. This approach enables selection and tuning of large-scale plant-wide decentralized controllers through efficient combination...

  18. Study of the Radiation-Hardness of VCSEL and PIN

    CERN Document Server

    Gan, K K; Fernando, W; Kagan, H P; Kass, R D; Lebbai, M R M; Merritt, H; Moore, J R; Nagarkar, A; Rizatdinova, F; Skubic, P L; Smith, D S; Strang, M

    2009-01-01

    The silicon trackers of the ATLAS experiment at the Large Hadron Collider (LHC) at CERN (Geneva) use optical links for data transmission. An upgrade of the trackers is planned for the Super LHC (SLHC), an upgraded LHC with ten times higher luminosity. We study the radiation-hardness of VCSELs (Vertical-Cavity Surface-Emitting Laser) and GaAs and silicon PINs using 24 GeV/c protons at CERN for possible application in the data transmission upgrade. The optical power of VCSEL arrays decreases significantly after the irradiation but can be partially annealed with high drive currents. The responsivities of the PIN diodes also decrease significantly after irradiation, but can be recovered by operating at higher bias voltage. This provides a simple mechanism to recover from the radiation damage.

  19. Free-Space Optical Interconnect Employing VCSEL Diodes

    Science.gov (United States)

    Simons, Rainee N.; Savich, Gregory R.; Torres, Heidi

    2009-01-01

    Sensor signal processing is widely used on aircraft and spacecraft. The scheme employs multiple input/output nodes for data acquisition and CPU (central processing unit) nodes for data processing. To connect 110 nodes and CPU nodes, scalable interconnections such as backplanes are desired because the number of nodes depends on requirements of each mission. An optical backplane consisting of vertical-cavity surface-emitting lasers (VCSELs), VCSEL drivers, photodetectors, and transimpedance amplifiers is the preferred approach since it can handle several hundred megabits per second data throughput.The next generation of satellite-borne systems will require transceivers and processors that can handle several Gb/s of data. Optical interconnects have been praised for both their speed and functionality with hopes that light can relieve the electrical bottleneck predicted for the near future. Optoelectronic interconnects provide a factor of ten improvement over electrical interconnects.

  20. VCSEL Scaling, Laser Integration on Silicon, and Bit Energy

    Science.gov (United States)

    2017-03-01

    especially the laser. Highly compact directly modulated lasers ( DMLs ) have been researched to meet this goal. The most favored technology will likely be...question of which achieves lower bit energy, a DML or a continuous-wave (CW) laser coupled to an integrated modulator. Transceiver suppliers are also...development that can utilize high efficiency DMLs that reach very high modulation speed. Oxide-VCSELs [1] do not yet take full advantage of the

  1. 850-nm Zn-diffusion vertical-cavity surface-emitting lasers with with oxide-relief structure for high-speed and energy-efficient optical interconnects from very-short to medium (2km) reaches

    Science.gov (United States)

    Shi, Jin-Wei; Wei, Chia-Chien; Chen, Jason (Jyehong); Yang, Ying-Jay

    2015-03-01

    High-speed and "green" ~850 nm vertical-cavity surface-emitting lasers (VCSELs) have lately attracted lots of attention due to their suitability for applications in optical interconnects (OIs). To further enhance the speed and its maximum allowable linking distance of VCSELs are two major trends to meet the requirement of OI in next generation data centers. Recently, by use of the advanced 850 nm VCSEL technique, data rate as high as 64 Gbit/sec over 57m and 20 Gbit/sec over 2km MMF transmission have been demonstrated, respectively. Here, we will review our recent work about 850 nm Zn-diffusion VCSELs with oxide-relief apertures to further enhance the above-mentioned performances. By using Zn-diffusion, we can not only reduce the device resistance but also manipulate the number of optical modes to benefit transmission. Combing such device, which has excellent single-mode (SMSR >30 dB) and high-power (~7mW) performance, with advanced modulation format (OFDM), record-high bit-rate-distance-product through MMF (2.3 km×28 Gbit/sec) has been demonstrated. Furthermore, by selective etching away the oxide aperture inside Zn-diffusion VCSEL, significant enhancement of device speed, D-factor, and reliability can be observed. With such unique VCSEL structure, >40 Gbit/sec energy-efficient transmission over 100m MMF under extremely low-driving current density (<10kA/cm2) has been successfully demonstrated.

  2. Study on differences between high contrast grating reflectors for TM and TE polarizations and their impact on VCSEL designs

    DEFF Research Database (Denmark)

    Chung, Il-Sug

    2015-01-01

    -refractive-index media surrounding the HCG. This enables to achieve a very short effective cavity length for VCSELs, which is essential for ultrahigh speed VCSELs and MEMS-tunable VCSELs. The obtained understandings on polarization dependences will be able to serve as important design guidelines for various HCG...

  3. Towards 100 Gbps over 100m MMF using a 850nm VCSEL

    DEFF Research Database (Denmark)

    Iglesias Olmedo, Miguel; Tatarczak, Anna; Zuo, Tianjian

    2014-01-01

    Employing MultiCAP signaling, successful 70.4 Gbps transmission over 100m of OM3 MMF using off-the-shelf 850 nm VCSEL with 10.1 GHz 3-dB bandwidth is experimentally demonstrated indicating the feasibility of achieving 100 Gbps with a single 25 GHz VCSEL. © 2014 OSA....

  4. All-VCSEL Transmitters With Remote Optical Injection for WDM-OFDM-PON

    DEFF Research Database (Denmark)

    Deng, Lei; Zhao, Ying; Pang, Xiaodan

    2014-01-01

    We report on a novel scheme that uses vertical cavity surface emitting lasers (VCSELs) and remote optical injection technique in the hybrid wavelength division multiplexing orthogonal frequency division multiplexing (OFDM) passive optical network. In the proposed scheme, 1.55-$\\mu{\\rm m}$ VCSELs ...

  5. Full 3D FDTD analysis of Electromagnetic Field in Photonic Crystal VCSEL

    International Nuclear Information System (INIS)

    Liu Fa; Xu Chen; Xie Yiyang; Zhao Zhenbo; Zhou Kang; Wang Baoqiang; Liu Yingming; Shen Guangdi

    2011-01-01

    The effect of etch damage to the mode characteristics of photonic crystal vertical cavity surface emitting lasers was simulated in this paper. The devices simulated in this paper are 850-nm GaAs-based VCSELs with photonic crystal. And the devices were simulated by using finite difference time domain (FDTD) method. Limited to the computer resource, the top DBR was simulated only, and the traverse size was smaller than the real size. In order to highlight the impact of the etch damage, several kinds of light sources and photonic crystal structures were simulated separately, and each situation is calculated in the condition of ideal photonic crystal and photonic crystal with etch damage respectively. All parameters of device and light feature are referred to the real condition.

  6. Full 3D FDTD analysis of Electromagnetic Field in Photonic Crystal VCSEL

    Energy Technology Data Exchange (ETDEWEB)

    Liu Fa; Xu Chen; Xie Yiyang; Zhao Zhenbo; Zhou Kang; Wang Baoqiang; Liu Yingming; Shen Guangdi, E-mail: liufa20719@126.com [Key Laboratory of Opto-electronics Technology (Beijing University of Technology), Ministry of Education, Beijing University of Technology, 100 Ping Le Yuan, Chaoyang District, Beijing 100124 (China)

    2011-02-01

    The effect of etch damage to the mode characteristics of photonic crystal vertical cavity surface emitting lasers was simulated in this paper. The devices simulated in this paper are 850-nm GaAs-based VCSELs with photonic crystal. And the devices were simulated by using finite difference time domain (FDTD) method. Limited to the computer resource, the top DBR was simulated only, and the traverse size was smaller than the real size. In order to highlight the impact of the etch damage, several kinds of light sources and photonic crystal structures were simulated separately, and each situation is calculated in the condition of ideal photonic crystal and photonic crystal with etch damage respectively. All parameters of device and light feature are referred to the real condition.

  7. Thermal wave interference with high-power VCSEL arrays for locating vertically oriented subsurface defects

    Science.gov (United States)

    Thiel, Erik; Kreutzbruck, Marc; Studemund, Taarna; Ziegler, Mathias

    2018-04-01

    Among the photothermal methods, full-field thermal imaging is used to characterize materials, to determine thicknesses of layers, or to find inhomogeneities such as voids or cracks. The use of classical light sources such as flash lamps (impulse heating) or halogen lamps (modulated heating) led to a variety of nondestructive testing methods, in particular, lock-in and flash-thermography. In vertical-cavity surface-emitting lasers (VCSELs), laser light is emitted perpendicularly to the surface with a symmetrical beam profile. Due to the vertical structure, they can be arranged in large arrays of many thousands of individual lasers, which allows power scaling into the kilowatt range. Recently, a high-power yet very compact version of such a VCSEL-array became available that offers both the fast timing behavior of a laser as well as the large illumination area of a lamp. Moreover, it allows a spatial and temporal control of the heating because individual parts of the array can be controlled arbitrarily in frequency, amplitude, and phase. In conjunction with a fast infrared camera, such structured heating opens up a field of novel thermal imaging and testing methods. As a first demonstration of this approach, we chose a testing problem very challenging to conventional thermal infrared testing: The detection of very thin subsurface defects perpendicularly oriented to the surface of metallic samples. First, we generate destructively interfering thermal wave fields, which are then affected by the presence of defects within their reach. It turned out that this technique allows highly sensitive detection of subsurface defects down to depths in excess of the usual thermographic rule of thumb, with no need for a reference or surface preparation.

  8. Structuring AHP-based maintenance policy selection

    NARCIS (Netherlands)

    Goossens, Adriaan; Basten, Robertus Johannes Ida; Hummel, J. Marjan; van der Wegen, Leonardus L.M.

    2015-01-01

    We aim to structure the maintenance policy selection process for ships, using the Analytic Hierarchy Process (AHP). Maintenance is an important contributor to reach the intended life-time of capital technical assets, and it is gaining increasing interest and relevance. A maintenance policy is a

  9. Final report on LDRD project : narrow-linewidth VCSELs for atomic microsystems.

    Energy Technology Data Exchange (ETDEWEB)

    Chow, Weng Wah; Geib, Kent Martin; Peake, Gregory Merwin; Serkland, Darwin Keith

    2011-09-01

    Vertical-cavity surface-emitting lasers (VCSELs) are well suited for emerging photonic microsystems due to their low power consumption, ease of integration with other optical components, and single frequency operation. However, the typical VCSEL linewidth of 100 MHz is approximately ten times wider than the natural linewidth of atoms used in atomic beam clocks and trapped atom research, which degrades or completely destroys performance in those systems. This report documents our efforts to reduce VCSEL linewidths below 10 MHz to meet the needs of advanced sub-Doppler atomic microsystems, such as cold-atom traps. We have investigated two complementary approaches to reduce VCSEL linewidth: (A) increasing the laser-cavity quality factor, and (B) decreasing the linewidth enhancement factor (alpha) of the optical gain medium. We have developed two new VCSEL devices that achieved increased cavity quality factors: (1) all-semiconductor extended-cavity VCSELs, and (2) micro-external-cavity surface-emitting lasers (MECSELs). These new VCSEL devices have demonstrated linewidths below 10 MHz, and linewidths below 1 MHz seem feasible with further optimization.

  10. Vectorial analysis of dielectric photonic crystal VCSEL

    DEFF Research Database (Denmark)

    Chung, Il-Sug; Mørk, Jesper

    2009-01-01

    A new vertical-cavity surface-emitting laser structure employing a dielectric photonic crystal mirror has been suggested and been numerically investigated. The new structure has a smaller threshold gain, a moderate strength of single-transverse-mode operation, a high quality of emission beam free...

  11. Direction selective structural-acoustic coupled radiator

    Science.gov (United States)

    Seo, Hee-Seon; Kim, Yang-Hann

    2005-04-01

    This paper presents a method of designing a structural-acoustic coupled radiator that can emit sound in the desired direction. The structural-acoustic coupled system is consisted of acoustic spaces and wall. The wall composes two plates and an opening, and the wall separates one space that is highly reverberant and the other that is unbounded without any reflection. An equation is developed that predicts energy distribution and energy flow in the two spaces separated by the wall, and its computational examples are presented including near field acoustic characteristics. To design the directional coupled radiator, Pareto optimization method is adapted. An objective is selected to maximize radiation power on a main axis and minimize a side lobe level and a subjective is selected direction of the main axis and dimensions of the walls geometry. Pressure and intensity distribution of the designed radiator is also presented.

  12. Selective optical transmission in anisotropic multilayers structure

    International Nuclear Information System (INIS)

    Ouchani, N.; Bria, D.; Nougaoui, A.; Merad, A.E.

    2007-08-01

    We developed a Green's function method to study theoretically a single-defect photonic crystal composed of anisotropic dielectric materials. This structure can trap light of a given frequency range and filter only a certain frequency light with a very high quality. It is shown that the defect modes appear as peaks in the transmission spectrum. Their intensities and frequency positions depend on the incidence angle and the orientation of the principal axes of layers consisting of the superlattice and the layer defect. Our structure offers a great variety of possibilities for creating and controlling the number and transmitted intensities of defect modes. It can be a good candidate for realizing a selective electromagnetic filter. In addition to this filtration process, the defective anisotropic photonic crystal can be used to switch the modes when appropriate geometry is selected. (author)

  13. Compliant heterogeneous assemblies of micro-VCSELs as a new materials platform for integrated optoelectronics

    Science.gov (United States)

    Kang, Dongseok; Lee, Sung-Min; Kwong, Anthony; Yoon, Jongseung

    2015-03-01

    Despite many unique advantages, vertical cavity surface emitting lasers (VCSELs) have been available mostly on rigid, planar wafers over restricted areas, thereby limiting their usage for applications that can benefit from large-scale, programmable assemblies, hybrid integration with dissimilar materials and devices, or mechanically flexible constructions. Here, materials design and fabrication strategies that address these limitations of conventional VCSELs are presented. Specialized design of epitaxial materials and etching processes, together with printing-based deterministic assemblies and substrate thermal engineering, enabled defect-free release of microscale VCSELs and their device- and circuit-level implementation on non-native, flexible substrates with performance comparable to devices on the growth substrate.

  14. Frequency Selective Surface for Structural Health Monitoring

    Science.gov (United States)

    Norlyana Azemi, Saidatul; Mustaffa, Farzana Hazira Wan; Faizal Jamlos, Mohd; Abdullah Al-Hadi, Azremi; Soh, Ping Jack

    2018-03-01

    Structural health monitoring (SHM) technologies have attained attention to monitor civil structures. SHM sensor systems have been used in various civil structures such as bridges, buildings, tunnels and so on. However the previous sensor for SHM is wired and encounter with problem to cover large areas. Therefore, wireless sensor was introduced for SHM to reduce network connecting problem. Wireless sensors for Structural Health monitoring are new technology and have many advantages to overcome the drawback of conventional and wired sensor. This project proposed passive wireless SHM sensor using frequency selective surface (FSS) as an alternative to conventional sensors. The electromagnetic wave characteristic of FSS will change by geometrical changes of FSS due to mechanical strain or structural failure. The changes feature is used as a sensing function without any connecting wires. Two type of design which are circular ring and square loop along with the transmission and reflection characteristics of SHM using FSS were discussed in this project. A simulation process has shown that incident angle characteristics can be use as a data for SHM application.

  15. Reliability and degradation of oxide VCSELs due to reaction to atmospheric water vapor

    Science.gov (United States)

    Dafinca, Alexandru; Weidberg, Anthony R.; McMahon, Steven J.; Grillo, Alexander A.; Farthouat, Philippe; Ziolkowski, Michael; Herrick, Robert W.

    2013-03-01

    850nm oxide-aperture VCSELs are susceptible to premature failure if operated while exposed to atmospheric water vapor, and not protected by hermetic packaging. The ATLAS detector in CERN's Large Hadron Collider (LHC) has had approximately 6000 channels of Parallel Optic VCSELs fielded under well-documented ambient conditions. Exact time-to-failure data has been collected on this large sample, providing for the first time actual failure data at use conditions. In addition, the same VCSELs were tested under a variety of accelerated conditions to allow us to construct a more accurate acceleration model. Failure analysis information will also be presented to show what we believe causes corrosion-related failure for such VCSELs.

  16. Real time algorithm temperature compensation in tunable laser / VCSEL based WDM-PON system

    DEFF Research Database (Denmark)

    Iglesias Olmedo, Miguel; Rodes Lopez, Roberto; Pham, Tien Thang

    2012-01-01

    We report on a real time experimental validation of a centralized algorithm for temperature compensation of tunable laser/VCSEL at ONU and OLT, respectively. Locking to a chosen WDM channel is shown for temperature changes over 40°C.......We report on a real time experimental validation of a centralized algorithm for temperature compensation of tunable laser/VCSEL at ONU and OLT, respectively. Locking to a chosen WDM channel is shown for temperature changes over 40°C....

  17. Amplitude Noise Suppression and Orthogonal Multiplexing Using Injection-Locked Single-Mode VCSEL

    DEFF Research Database (Denmark)

    Lyubopytov, Vladimir; von Lerber, Tuomo; Lassas, Matti

    2017-01-01

    We experimentally demonstrate BER reduction and orthogonal modulation using an injection locked single-mode VCSEL. It allows us suppressing an amplitude noise of optical signal and/or double the capacity of an information channel.......We experimentally demonstrate BER reduction and orthogonal modulation using an injection locked single-mode VCSEL. It allows us suppressing an amplitude noise of optical signal and/or double the capacity of an information channel....

  18. VCSELs in short-pulse operation for time-of-flight applications

    Science.gov (United States)

    Moench, Holger; Gronenborn, Stephan; Gu, Xi; Gudde, Ralph; Herper, Markus; Kolb, Johanna; Miller, Michael; Smeets, Michael; Weigl, Alexander

    2018-02-01

    VCSEL arrays are the ideal light source for 3D imaging applications. The narrow emission spectrum and the ability for short pulses make them superior to LEDs. Combined with fast photodiodes or special camera chips spatial information can be obtained which is needed in diverse applications like camera autofocus, indoor navigation, 3D-object recognition, augmented reality or autonomously driving vehicles. Pulse operation at the ns scale and at low duty cycle can work with significantly higher current than traditionally used for VCSELs in continuous wave operation. With reduced thermal limitations at low average heat dissipation very high currents become feasible and tens of Watts output power have been realized with small VCSEL chips. The optical emission pattern of VCSELs can be tailored to the desired field of view using beam shaping elements. Such optical elements also enable laser safe class 1 products. A detailed analysis of the complete system and the operation mode is required to calculate the maximum permitted power for a safe system. The good VCSEL properties like robustness, stability over temperature and the potential for integrated solutions open a huge potential for VCSELs in new mass applications in the consumer and automotive markets.

  19. Semi-automatic characterization and simulation of VCSEL devices for high speed VSR communications

    Science.gov (United States)

    Pellevrault, S.; Toffano, Z.; Destrez, A.; Pez, M.; Quentel, F.

    2006-04-01

    Very short range (VSR) high bit rate optical fiber communications are an emerging market dedicated to local area networks, digital displays or board to board interconnects within real time calculators. In this technology, a very fast way to exchange data with high noise immunity and low-cost is needed. Optical multimode graded index fibers are used here because they have electrical noise immunity and are easier to handle than monomode fibers. 850 nm VCSEL are used in VSR communications because of their low cost, direct on-wafer tests, and the possibility of manufacturing VCSEL arrays very easily compared to classical optical transceivers using edge-emitting laser diodes. Although much research has been carried out in temperature modeling on VCSEL emitters, few studies have been devoted to characterizations over a very broad range of temperatures. Nowadays, VCSEL VSR communications tend to be used in severe environments such as space, avionics and military equipments. Therefore, a simple way to characterize VCSEL emitters over a broad range of temperature is required. In this paper, we propose a complete characterization of the emitter part of 2.5 Gb/s opto-electrical transceiver modules operating from -40°C to +120°C using 850 nm VCSELs. Our method uses simple and semi-automatic measurements of a given set of chosen device parameters in order to make fast and efficient simulations.

  20. Direct high-frequency modulation of VCSELs and applications in fibre optic RF and microwave links

    International Nuclear Information System (INIS)

    Larsson, Anders; Carlsson, Christina; Gustavsson, Johan; Haglund, Asa; Modh, Peter; Bengtsson, Joergen

    2004-01-01

    With the rapid development of wireless communication networks there is an increasing demand for efficient and cost-effective transmission and distribution of RF signals. Fibre optic RF links, employing directly modulated semiconductor lasers, provide many of the desired characteristics for such distribution systems and in the search for cost-effective solutions, the vertical cavity surface emitting laser (VCSEL) is of interest. It has therefore been the purpose of this work to investigate whether 850 nm VCSELs fulfil basic performance requirements for fibre optic RF links operating in the low-GHz range. The performance of single- and multimode oxide confined VCSELs has been compared, in order to pin-point limitations and to find the optimum design. Fibre optic RF links using VCSELs and multimode fibres have been assembled and evaluated with respect to performance characteristics of importance for wireless communication systems. We have found that optimized single-mode VCSELs provide the highest performance and that links using such VCSELs and high-bandwidth multimode fibres satisfy the requirements in a number of applications, including cellular systems for mobile communication and wireless local area networks

  1. 20 Gbit/s error free transmission with ~850 nm GaAs-based vertical cavity surface emitting lasers (VCSELs) containing InAs-GaAs submonolayer quantum dot insertions

    Science.gov (United States)

    Lott, J. A.; Shchukin, V. A.; Ledentsov, N. N.; Stinz, A.; Hopfer, F.; Mutig, A.; Fiol, G.; Bimberg, D.; Blokhin, S. A.; Karachinsky, L. Y.; Novikov, I. I.; Maximov, M. V.; Zakharov, N. D.; Werner, P.

    2009-02-01

    We report on the modeling, epitaxial growth, fabrication, and characterization of 830-845 nm vertical cavity surface emitting lasers (VCSELs) that employ InAs-GaAs quantum dot (QD) gain elements. The GaAs-based VCSELs are essentially conventional in design, grown by solid-source molecular beam epitaxy, and include top and bottom gradedheterointerface AlGaAs distributed Bragg reflectors, a single selectively-oxidized AlAs waveguiding/current funneling aperture layer, and a quasi-antiwaveguiding microcavity. The active region consists of three sheets of InAs-GaAs submonolayer insertions separated by AlGaAs matrix layers. Compared to QWs the InAs-GaAs insertions are expected to offer higher exciton-dominated modal gain and improved carrier capture and retention, thus resulting in superior temperature stability and resilience to degradation caused by operating at the larger switching currents commonly employed to increase the data rates of modern optical communication systems. We investigate the robustness and temperature performance of our QD VCSEL design by fabricating prototype devices in a high-frequency ground-sourceground contact pad configuration suitable for on-wafer probing. Arrays of VCSELs are produced with precise variations in top mesa diameter from 24 to 36 μm and oxide aperture diameter from 1 to 12 μm resulting in VCSELs that operate in full single-mode, single-mode to multi-mode, and full multi-mode regimes. The single-mode QD VCSELs have room temperature threshold currents below 0.5 mA and peak output powers near 1 mW, whereas the corresponding values for full multi-mode devices range from about 0.5 to 1.5 mA and 2.5 to 5 mW. At 20°C we observe optical transmission at 20 Gb/s through 150 m of OM3 fiber with a bit error ratio better than 10-12, thus demonstrating the great potential of our QD VCSELs for applications in next-generation short-distance optical data communications and interconnect systems.

  2. All-VCSEL based digital coherent detection link for multi Gbit/s WDM passive optical networks

    DEFF Research Database (Denmark)

    Rodes Lopez, Roberto; Jensen, Jesper Bevensee; Zibar, Darko

    2010-01-01

    with record receiver sensitivity of -36 dBm after transmission over 40 km standard single mode fiber. Digital signal processing compensates for frequency offset between the transmitter and the local oscillator VCSELs, and for chromatic dispersion. This system allows for uncooled VCSEL operation and fully...

  3. Comparing 52 Gbps Duobinary and 4-PAM Transmission Over 100m OM-3 Fiber With 25GHz Class VCSELs

    DEFF Research Database (Denmark)

    Suhr, Lau Frejstrup; Lyubomirsky, Ilya; Daghighian, Henry M.

    This paper compares VCSEL based transmission of 52 Gbps duobinary-NRZ and 4-PAM over 100m OM-3 fiber employing a linear equalizer in the receiver.......This paper compares VCSEL based transmission of 52 Gbps duobinary-NRZ and 4-PAM over 100m OM-3 fiber employing a linear equalizer in the receiver....

  4. Modeling and characterization of VCSEL-based avionics full-duplex ethernet (AFDX) gigabit links

    Science.gov (United States)

    Ly, Khadijetou S.; Rissons, A.; Gambardella, E.; Bajon, D.; Mollier, J.-C.

    2008-02-01

    Low cost and intrinsic performances of 850 nm Vertical Cavity Surface Emitting Lasers (VCSELs) compared to Light Emitting Diodes make them very attractive for high speed and short distances data communication links through optical fibers. Weight saving and Electromagnetic Interference withstanding requirements have led to the need of a reliable solution to improve existing avionics high speed buses (e.g. AFDX) up to 1Gbps over 100m. To predict and optimize the performance of the link, the physical behavior of the VCSEL must be well understood. First, a theoretical study is performed through the rate equations adapted to VCSEL in large signal modulation. Averaged turn-on delays and oscillation effects are analytically computed and analyzed for different values of the on- and off state currents. This will affect the eye pattern, timing jitter and Bit Error Rate (BER) of the signal that must remain within IEEE 802.3 standard limits. In particular, the off-state current is minimized below the threshold to allow the highest possible Extinction Ratio. At this level, the spontaneous emission is dominating and leads to significant turn-on delay, turn-on jitter and bit pattern effects. Also, the transverse multimode behavior of VCSELs, caused by Spatial Hole Burning leads to some dispersion in the fiber and degradation of BER. VCSEL to Multimode Fiber coupling model is provided for prediction and optimization of modal dispersion. Lastly, turn-on delay measurements are performed on a real mock-up and results are compared with calculations.

  5. Demonstration of Raman-based, dispersion-managed VCSEL technology for fibre-to-the-hut application

    Science.gov (United States)

    Rotich Kipnoo, E. K.; Kiboi Boiyo, D.; Isoe, G. M.; Chabata, T. V.; Gamatham, R. R. G.; Leitch, A. W. R.; Gibbon, T. B.

    2017-03-01

    For the first time, we experimentally investigate the use of vertical cavity surface emitting lasers (VCSELs) in the fibre-to-the-home (FTTH) flavour for Africa, known as fibre-to-the-hut. Fibre-to-the-hut is a VCSEL based passive optical network technology designed and optimized for African continent. VCSELs have attracted attention in optical communication due to its vast advantages; low power consumption, relatively cheap costs among others. A 4.25 Gb/s uncooled VCSEL is used in a dispersion managed, Raman assisted network achieving beyond 100 km of error free transmission suited for FTTHut scenario. Energy-efficient high performance VCSEL is modulated using a 27-1 PRBS pattern and the signal transmitted on a G.655 fibre utilizing the minimum attenuation window.

  6. VCSELs based on arrays of sub-monolayer InGaAs quantum dots

    International Nuclear Information System (INIS)

    Blokhin, S. A.; Maleev, N. A.; Kuz'menkov, A. G.; Shernyakov, Yu. M.; Novikov, I. I.; Gordeev, N. Yu.; Dyudelev, V. V.; Sokolovskii, G. S.; Kuchinskii, V. I.; Kulagina, M. M.; Maximov, M. V.; Ustinov, V. M.; Kovsh, A. R.; Mikhrin, S. S.; Ledentsov, N. N.

    2006-01-01

    Vertical-cavity surface-emitting lasers (VCSELs) with an active region based on sub-monolayer InGaAs quantum dots and doped AlGaAs/GaAs distributed Bragg reflectors were grown by MBE. VCSELs with current aperture of 3 μm in diameter demonstrate single-mode lasing in 980-nm range with the threshold current of 0.6 mA, maximum output power up to 4 mW, and external differential efficiency of 68%. Multimode VCSELs with a (10-12)-μm aperture demonstrate ultralow internal optical loss of 0.09% per pass, which compares favorably with the best results obtained in similar lasers with undoped distributed Bragg reflectors

  7. Selective Mutism Questionnaire: Measurement Structure and Validity

    Science.gov (United States)

    Letamendi, Andrea M.; Chavira, Denise A.; Hitchcock, Carla A.; Roesch, Scott C.; Shipon-Blum, Elisa; Stein, Murray B.

    2008-01-01

    The psychometric properties of the Selective Mutism Questionnaire (SMQ) are evaluated using a clinical sample of children with selective mutism (SM). The study shows that SMQ is useful in determining the severity of a child's nonspeaking behaviors, the scope of these behaviors and necessary follow up assessment.

  8. Improvement of kink characteristic of proton-implanted VCSEL with ITO overcoating

    Science.gov (United States)

    Lai, Fang-I.; Chang, Ya-Hsien; Laih, Li-Hong; Kuo, Hao-chung; Wang, S. C.

    2004-06-01

    Proton implanted VCSEL has been demonstrated with good reliability and decent modulation speed up to 1.25 Gb/s. However, kinks in current vs light output (L-I) has been always an issue in the gain-guided proton implant VCSEL. The kink related jitter and noise performance made it difficult to meet 2.5 Gb/s (OC-48) requirement. The kinks in L-I curve can be attributed to non-uniform carrier distribution induced non-uniform gain distribution within emission area. In this paper, the effects of a Ti/ITO transparent over-coating on the proton-implanted AlGaAs/GaAs VCSELs (15um diameter aperture) are investigated. The kinks distribution in L-I characteristics from a 2 inch wafer is greatly improved compared to conventional process. These VCSELs exhibit nearly kink-free L-I output performance with threshold currents ~3 mA, and the slope efficiencies ~ 0.25 W/A. The near-field emission patterns suggest the Ti/ITO over-coating facilitates the current spreading and uniform carrier distribution of the top VCSEL contact thus enhancing the laser performance. Finally, we performed high speed modulation measurement. The eye diagram of proton-implanted VCSELs with Ti/ITO transparent over-coating operating at 2.125 Gb/s with 10mA bias and 9dB extinction ratio shows very clean eye with jitter less than 35 ps.

  9. Real time 1.55 μm VCSEL-based coherent detection link

    DEFF Research Database (Denmark)

    Rodes Lopez, Roberto; Parekh, D.; Jensen, Jesper Bevensee

    2012-01-01

    This paper presents an experimental demonstration of VCSEL-based PON with simplified real-time coherent receiver at 2.5 Gbps. Receiver sensitivity of −37 dBm is achieved proving splitting ratio up to 2048 after 17 km fiber transmission.......This paper presents an experimental demonstration of VCSEL-based PON with simplified real-time coherent receiver at 2.5 Gbps. Receiver sensitivity of −37 dBm is achieved proving splitting ratio up to 2048 after 17 km fiber transmission....

  10. Coherent Detection for 1550 nm, 5 Gbit/s VCSEL Based 40 km Bidirectional PON Transmission

    DEFF Research Database (Denmark)

    Jensen, Jesper Bevensee; Rodes Lopez, Roberto; Zibar, Darko

    2011-01-01

    Coherent detection of directly modulated 1550nm VCSELs in 5Gbit/s bidirectional 40km SSMF PON-links is presented. Receiver sensitivity of –37.3dBm after transmission is achieved with 30dB system margin, corresponding to 1:1024 passive powersplitting.......Coherent detection of directly modulated 1550nm VCSELs in 5Gbit/s bidirectional 40km SSMF PON-links is presented. Receiver sensitivity of –37.3dBm after transmission is achieved with 30dB system margin, corresponding to 1:1024 passive powersplitting....

  11. Injection-locked single-mode VCSEL for orthogonal multiplexing and amplitude noise suppression

    DEFF Research Database (Denmark)

    Chipouline, Arkadi; Lyubopytov, Vladimir S.; Malekizandi, Mohammadreza

    2017-01-01

    It has been shown earlier, that the injection locked semiconductor lasers enable effective amplitude noise suppression [1] and makes possible an extra level of signal multiplexing-orthogonal modulation [2], where DPSK and ASK NRZ channels propagate at the same wavelength [3]. In our work we use...... an injection-locked 1550 nm VCSEL as a slave laser providing separation of amplitude and phase modulations, carrying independent information flows. To validate the possibility of phase modulation extraction by an injection-locked VCSEL, an experimental setup shown in Fig. 1 has been built....

  12. Half-cycle QAM modulation for VCSEL-based optical links

    DEFF Research Database (Denmark)

    Pham, Tien Thang; Rodes Lopez, Roberto; Jensen, Jesper Bevensee

    2012-01-01

    Abstract (40-Word Limit): Novel spectrally efficient half-cycle QAM modulation is experimentally demonstrated. 10 Gbps 4-QAM signal in 7.5-GHz bandwidth was successfully transmitted over 20 km SMF using an un-cooled 1.5 µm VCSEL with no equalization applied.......Abstract (40-Word Limit): Novel spectrally efficient half-cycle QAM modulation is experimentally demonstrated. 10 Gbps 4-QAM signal in 7.5-GHz bandwidth was successfully transmitted over 20 km SMF using an un-cooled 1.5 µm VCSEL with no equalization applied....

  13. VCSEL sources for optical fiber-wireless composite data links at 60GHz

    DEFF Research Database (Denmark)

    Vegas Olmos, Juan José; Pang, Xiaodan; Lebedev, Alexander

    2013-01-01

    This paper presents a performance assessment of 60-GHz mm-wave signal generation using photonic upconversion employing a VCSEL as source. The system reaches 10−9 BER over a variety of optical fibers for data rates of 1.25-Gbit/s.......This paper presents a performance assessment of 60-GHz mm-wave signal generation using photonic upconversion employing a VCSEL as source. The system reaches 10−9 BER over a variety of optical fibers for data rates of 1.25-Gbit/s....

  14. A 1550-nm all-optical VCSEL-to-VCSEL wavelength conversion of a 8.5-Gb/s data signal and transmission over a 24.7-km fibre

    Science.gov (United States)

    Boiyo, D. Kiboi; Isoe, G. M.; Gamatham, R. R. G.; Leitch, A. W. R.; Gibbon, T. B.

    2016-02-01

    For the first time, we demonstrate, VCSEL-to-VCSEL wavelength conversion within the low attenuation 1550 nm window, including transmission over fibre and bit error rate (BER) performance characterization. We experimentally demonstrate a low injection power optical wavelength conversion by injecting an optical beam from a signal carrier master vertical cavity surface-emitting laser (VCSEL) into the side-mode of the slave VCSEL. This technique solves the challenge of wavelength collisions and also provides wavelength re-use in typical wavelength division multiplexed (WDM) systems. This paper, for the first time, uses two 1550 nm VCSELs with tunability range of 3 nm for a 5-9.8 mA bias current. The master VCSEL is modulated with a non-return-to-zero (NRZ) pseudo-random binary sequence (PRBS_27-1) 8.5 Gb/s data. A data conversion penalty of 1.1 dB is realized when a 15 dBm injection beam is used. The transmission performance of the converted wavelength from the slave VCSEL is evaluated using BER measurement at a 10-9 threshold. A 0.5 dB transmission penalty of the converted wavelength data is realized in an 8.5 Gb/s transmission over 24.7 km. This work is vital for optical fibre systems that may require wavelength switching for transmission of data signals.

  15. Future Contract Selection by Term Structure Analysis

    Directory of Open Access Journals (Sweden)

    Vasco Grossmann

    2017-07-01

    Full Text Available In futures markets, a single asset is generally represented by several contracts with different maturities. The selection of specific contracts is an inevitable task that also creates new opportunities, especially in terms of speculative trading. Evaluating immediate and upcoming trading costs for all considered contracts might lead to a significantly improved performance. Among that, even possible market inefficiencies might be taken into consideration. This research introduces and evaluates a new algorithm for the contract selection. The results are benchmarked and compared with established methods using a Monte Carlo simulation on different commodity and index futures.

  16. Structural Implications for Selective Targeting of PARPs.

    Science.gov (United States)

    Steffen, Jamin D; Brody, Jonathan R; Armen, Roger S; Pascal, John M

    2013-12-20

    Poly(ADP-ribose) polymerases (PARPs) are a family of enzymes that use NAD(+) as a substrate to synthesize polymers of ADP-ribose (PAR) as post-translational modifications of proteins. PARPs have important cellular roles that include preserving genomic integrity, telomere maintenance, transcriptional regulation, and cell fate determination. The diverse biological roles of PARPs have made them attractive therapeutic targets, which have fueled the pursuit of small molecule PARP inhibitors. The design of PARP inhibitors has matured over the past several years resulting in several lead candidates in clinical trials. PARP inhibitors are mainly used in clinical trials to treat cancer, particularly as sensitizing agents in combination with traditional chemotherapy to reduce side effects. An exciting aspect of PARP inhibitors is that they are also used to selectivity kill tumors with deficiencies in DNA repair proteins (e.g., BRCA1/2) through an approach termed "synthetic lethality." In the midst of the tremendous efforts that have brought PARP inhibitors to the forefront of modern chemotherapy, most clinically used PARP inhibitors bind to conserved regions that permits cross-selectivity with other PARPs containing homologous catalytic domains. Thus, the differences between therapeutic effects and adverse effects stemming from pan-PARP inhibition compared to selective inhibition are not well understood. In this review, we discuss current literature that has found ways to gain selectivity for one PARP over another. We furthermore provide insights into targeting other domains that make up PARPs, and how new classes of drugs that target these domains could provide a high degree of selectivity by affecting specific cellular functions. A clear understanding of the inhibition profiles of PARP inhibitors will not only enhance our understanding of the biology of individual PARPs, but may provide improved therapeutic options for patients.

  17. Selected topic in nuclear structure. V. 1

    International Nuclear Information System (INIS)

    Broda, R.; Stachura, Z.; Styczen, J.

    1985-01-01

    A report of recent experiments performed in different laboratories and a review of fundamental problems of nuclear physics connected with study of nuclear structure, that had just been solved are presented. The proceedings contain 33 articles. (M.F.-W.)

  18. Selection of power market structure using the analytic hierarchy process

    International Nuclear Information System (INIS)

    Subhes Bhattacharyya; Prasanta Kumar Dey

    2003-01-01

    Selection of a power market structure from the available alternatives is an important activity within an overall power sector reform program. The evaluation criteria for selection are both subjective as well as objective in nature and the selection of alternatives is characterised by their conflicting nature. This study demonstrates a methodology for power market structure selection using the analytic hierarchy process, a multiple attribute decision- making technique, to model the selection methodology with the active participation of relevant stakeholders in a workshop environment. The methodology is applied to a hypothetical case of a State Electricity Board reform in India. (author)

  19. SC-FDE for MMF short reach optical interconnects using directly modulated 850 nm VCSELs

    DEFF Research Database (Denmark)

    Teichmann, Victor S. C.; Barreto, Andre N.; Pham, Tien Thang

    2012-01-01

    We propose the use of single-carrier frequency-domain equalization (SC-FDE) for the compensation of modal dispersion in short distance optical links using multimode fibers and 850 nm VCSELs. By post-processing of experimental data, we demonstrate, at 7.9% overhead, the error-free transmission (ov...

  20. Reach Extension and Capacity Enhancement of VCSEL-Based Transmission Over Single-Lane MMF Links

    DEFF Research Database (Denmark)

    Tatarczak, Anna; Motaghiannezam, S. M. Reza; Kocot, Chris

    2017-01-01

    This paper reviews and examines several techniques for expanding the carrying capacity of multimode fiber (MMF) using vertical cavity surface emitting lasers (VCSELs). The first approach utilizes short wavelength division multiplexing in combination with MMF optimized for operation between 850 an...

  1. Diagnostic and characterization of the VCSEL diodes based on GaSb

    Czech Academy of Sciences Publication Activity Database

    Matulková, Irena; Cihelka, Jaroslav; Vyskočil, Jan; Zelinger, Zdeněk; Hulicius, Eduard; Šimeček, Tomislav; Civiš, Svatopluk

    2010-01-01

    Roč. 99, 1-2 (2010), s. 333-338 ISSN 0946-2171 R&D Projects: GA AV ČR IAA400400705 Institutional research plan: CEZ:AV0Z40400503; CEZ:AV0Z10100521 Keywords : VCSEL diode s * FTIR * GaSb Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.239, year: 2010

  2. MIMO-OFDM WDM PON with DM-VCSEL for femtocells application

    DEFF Research Database (Denmark)

    Binti Othman, Maisara; Deng, Lei; Pang, Xiaodan

    2011-01-01

    We report on experimental demonstration of 2x2 MIMO-OFDM 5.6-GHz radio over fiber signaling over 20 km WDM-PON with directly modulated (DM) VCSELs for femtocells application. MIMO-OFDM algorithms effectively compensate for impairments in the wireless link. Error-free signal demodulation of 64...

  3. 10 Gb/s Real-Time All-VCSEL Low Complexity Coherent scheme for PONs

    DEFF Research Database (Denmark)

    Rodes Lopez, Roberto; Cheng, Ning; Jensen, Jesper Bevensee

    2012-01-01

    Real time demodulation of a 10 Gb/s all-VCSEL based coherent PON link with a simplified coherent receiver scheme is demonstrated. Receiver sensitivity of −33 dBm is achieved providing high splitting ratio and link reach....

  4. Optimization of self-mixing modulation in VCSELs for sensing applications

    DEFF Research Database (Denmark)

    Larsson, David; Yvind, Kresten; Hvam, Jørn Märcher

    2009-01-01

    Ga1-xAs). The calculations are based on matrix multiplication for calculating effective reflectivity and transmission with external feedback, combined with a logarithmic gain model and standard laser rate equations. To improve the sensitivity towards self-mixing interference in VCSELs by simple...... epitaxial means and this should enable us to e.g. measure smaller bending deflections of cantilever sensors...

  5. Study on VCSEL laser heating chip in nuclear magnetic resonance gyroscope

    Science.gov (United States)

    Liang, Xiaoyang; Zhou, Binquan; Wu, Wenfeng; Jia, Yuchen; Wang, Jing

    2017-10-01

    In recent years, atomic gyroscope has become an important direction of inertial navigation. Nuclear magnetic resonance gyroscope has a stronger advantage in the miniaturization of the size. In atomic gyroscope, the lasers are indispensable devices which has an important effect on the improvement of the gyroscope performance. The frequency stability of the VCSEL lasers requires high precision control of temperature. However, the heating current of the laser will definitely bring in the magnetic field, and the sensitive device, alkali vapor cell, is very sensitive to the magnetic field, so that the metal pattern of the heating chip should be designed ingeniously to eliminate the magnetic field introduced by the heating current. In this paper, a heating chip was fabricated by MEMS process, i.e. depositing platinum on semiconductor substrates. Platinum has long been considered as a good resistance material used for measuring temperature The VCSEL laser chip is fixed in the center of the heating chip. The thermometer resistor measures the temperature of the heating chip, which can be considered as the same temperature of the VCSEL laser chip, by turning the temperature signal into voltage signal. The FPGA chip is used as a micro controller, and combined with PID control algorithm constitute a closed loop control circuit. The voltage applied to the heating resistor wire is modified to achieve the temperature control of the VCSEL laser. In this way, the laser frequency can be controlled stably and easily. Ultimately, the temperature stability can be achieved better than 100mK.

  6. Modelling verb selection within argument structure constructions

    NARCIS (Netherlands)

    Matusevych, Yevgen; Alishahi, Afra; Backus, Albert

    2017-01-01

    This article looks into the nature of cognitive associations between verbs and argument structure constructions (ASCs). Existing research has shown that distributional and semantic factors affect speakers' choice of verbs in ASCs. A formal account of this theory has been proposed by Ellis,

  7. Animal behaviour and algal camouflage jointly structure predation and selection.

    Science.gov (United States)

    Start, Denon

    2018-05-01

    Trait variation can structure interactions between individuals, thus shaping selection. Although antipredator strategies are an important component of many aquatic systems, how multiple antipredator traits interact to influence consumption and selection remains contentious. Here, I use a common larval dragonfly (Epitheca canis) and its predator (Anax junius) to test for the joint effects of activity rate and algal camouflage on predation and survival selection. I found that active and poorly camouflaged Epitheca were more likely to be consumed, and thus, survival selection favoured inactive and well-camouflaged individuals. Notably, camouflage dampened selection on activity rate, likely by reducing attack rates when Epitheca encountered a predator. Correlational selection is therefore conferred by the ecological interaction of traits, rather than by opposing selection acting on linked traits. I suggest that antipredator traits with different adaptive functions can jointly structure patterns of consumption and selection. © 2018 European Society For Evolutionary Biology. Journal of Evolutionary Biology © 2018 European Society For Evolutionary Biology.

  8. Model structure selection in convolutive mixtures

    DEFF Research Database (Denmark)

    Dyrholm, Mads; Makeig, S.; Hansen, Lars Kai

    2006-01-01

    The CICAAR algorithm (convolutive independent component analysis with an auto-regressive inverse model) allows separation of white (i.i.d) source signals from convolutive mixtures. We introduce a source color model as a simple extension to the CICAAR which allows for a more parsimonious represent......The CICAAR algorithm (convolutive independent component analysis with an auto-regressive inverse model) allows separation of white (i.i.d) source signals from convolutive mixtures. We introduce a source color model as a simple extension to the CICAAR which allows for a more parsimonious...... representation in many practical mixtures. The new filter-CICAAR allows Bayesian model selection and can help answer questions like: ’Are we actually dealing with a convolutive mixture?’. We try to answer this question for EEG data....

  9. A 4×8-Gbps VCSEL array driver ASIC and integration with a custom array transmitter module for the LHC front-end transmission

    International Nuclear Information System (INIS)

    Guo, Di; Liu, Chonghan; Chen, Jinghong; Chramowicz, John; Gong, Datao; He, Huiqin; Hou, Suen; Liu, Tiankuan; Prosser, Alan; Teng, Ping-Kun; Xiang, Annie C.; Xiao, Le; Ye, Jingbo

    2016-01-01

    This paper describes the design, fabrication and experiment results of a 4×8-Gbps Vertical-Cavity Surface-Emitting Laser (VCSEL) array driver ASIC with the adjustable active-shunt peaking technique and the novel balanced output structure under the Silicon-on-Sapphire (SOS) process, and a custom array optical transmitter module, featuring a compact size of 10 mm×15 mm×5.3 mm. Both the array driver ASIC and the module have been fully tested after integration as a complete parallel transmitter. Optical eye diagram of each channel passes the eye mask at 8 Gbps/ch with adjacent channel working simultaneously with a power consumption of 150 mW/ch. The optical transmission of Bit-Error Rate (BER) less than 10E-12 is achieved at an aggregated data rate of 4×8-Gbps. - Highlights: • An anode-driven VCSEL Array driver ASIC with the configurable active-shunt peaking technique in pre-driving stages. • A novel full-differential balanced output structure is used to minimize the noise and crosstalk from the power. • A custom array optical transmitter module with custom low-cost reliable alignment method.

  10. A 4×8-Gbps VCSEL array driver ASIC and integration with a custom array transmitter module for the LHC front-end transmission

    Energy Technology Data Exchange (ETDEWEB)

    Guo, Di [Department of Physics, Southern Methodist University, Dallas, TX 75275 (United States); State Key Laboratory of Particle Detection and Electronics, University of Science and Technology of China, Hefei Anhui 230026 (China); Liu, Chonghan [Department of Physics, Southern Methodist University, Dallas, TX 75275 (United States); Chen, Jinghong [Department of Electrical and Computer Engineering, University of Houston, Houston, TX 77004 (United States); Chramowicz, John [Real-Time Systems Engineering Department, Fermi National Laboratory, Batavia, IL 60510 (United States); Gong, Datao [Department of Physics, Southern Methodist University, Dallas, TX 75275 (United States); He, Huiqin [Department of Physics, Southern Methodist University, Dallas, TX 75275 (United States); Shenzhen Polytechnic, Shenzhen 518055 (China); Hou, Suen [Institute of Physics, Academia Sinica, Nangang 11529, Taipei, Taiwan (China); Liu, Tiankuan [Department of Physics, Southern Methodist University, Dallas, TX 75275 (United States); Prosser, Alan [Real-Time Systems Engineering Department, Fermi National Laboratory, Batavia, IL 60510 (United States); Teng, Ping-Kun [Institute of Physics, Academia Sinica, Nangang 11529, Taipei, Taiwan (China); Xiang, Annie C. [Department of Physics, Southern Methodist University, Dallas, TX 75275 (United States); Xiao, Le [Department of Physics, Southern Methodist University, Dallas, TX 75275 (United States); Department of Physics, Central China Normal University, Wuhan, Hubei 430079 (China); Ye, Jingbo [Department of Physics, Southern Methodist University, Dallas, TX 75275 (United States)

    2016-09-21

    This paper describes the design, fabrication and experiment results of a 4×8-Gbps Vertical-Cavity Surface-Emitting Laser (VCSEL) array driver ASIC with the adjustable active-shunt peaking technique and the novel balanced output structure under the Silicon-on-Sapphire (SOS) process, and a custom array optical transmitter module, featuring a compact size of 10 mm×15 mm×5.3 mm. Both the array driver ASIC and the module have been fully tested after integration as a complete parallel transmitter. Optical eye diagram of each channel passes the eye mask at 8 Gbps/ch with adjacent channel working simultaneously with a power consumption of 150 mW/ch. The optical transmission of Bit-Error Rate (BER) less than 10E-12 is achieved at an aggregated data rate of 4×8-Gbps. - Highlights: • An anode-driven VCSEL Array driver ASIC with the configurable active-shunt peaking technique in pre-driving stages. • A novel full-differential balanced output structure is used to minimize the noise and crosstalk from the power. • A custom array optical transmitter module with custom low-cost reliable alignment method.

  11. Spectrally-Selective Photonic Structures for PV Applications

    Directory of Open Access Journals (Sweden)

    Benedikt Bläsi

    2010-01-01

    Full Text Available We review several examples of how spectrally-selective photonic structures may be used to improve solar cell systems. Firstly, we introduce different spectrally-selective structures that are based on interference effects. Examples shown include Rugate filter, edge filter and 3D photonic crystals such as artificial opals. In the second part, we discuss several examples of photovoltaic (PV concepts that utilize spectral selectivity such as fluorescence collectors, upconversion systems, spectrum splitting concepts and the intermediate reflector concept. The potential of spectrally selective filters in the context of solar cells is discussed.

  12. Energy-efficient VCSEL-based multiGigabit IR-UWB over Fiber with Airlink Transmission System

    DEFF Research Database (Denmark)

    Rodes Lopez, Roberto; Pham, Tien Thang; Jensen, Jesper Bevensee

    2010-01-01

    We propose VCSEL based impulse-radio ultrawideband technology for energy efficient high-speed wireless networks; with full passive signal distribution, from the central office to the home with high-speed wireless connection to the final user.......We propose VCSEL based impulse-radio ultrawideband technology for energy efficient high-speed wireless networks; with full passive signal distribution, from the central office to the home with high-speed wireless connection to the final user....

  13. 8-dimensional lattice optimized formats in 25-GBaud/s VCSEL based IM/DD optical interconnections

    DEFF Research Database (Denmark)

    Lu, Xiaofeng; Tafur Monroy, Idelfonso

    2015-01-01

    Temporally combined 4- and 8-dimensional lattice grids optimized modulation formats for VCSEL based IM/DD short-reach optical inter-connections has been proposed and investigated numerically together with its conventional counterpart PAM-4. © 2015 OSA.......Temporally combined 4- and 8-dimensional lattice grids optimized modulation formats for VCSEL based IM/DD short-reach optical inter-connections has been proposed and investigated numerically together with its conventional counterpart PAM-4. © 2015 OSA....

  14. Full C-band Tunable MEMS-VCSEL for Next Generation G.metro Mobile Front- and Backhauling

    DEFF Research Database (Denmark)

    Wagner, Christoph; Zou, Shihuan Jim; Ortsiefer, Markus

    2017-01-01

    We report full C-band tunable, 10 Gbit/s capability, directly modulated MEMS-VCSEL for next generation converged mobile fronthaul and backhaul applications. Bit error rates below 10(-9) were achieved over up to 40 km SSMF.......We report full C-band tunable, 10 Gbit/s capability, directly modulated MEMS-VCSEL for next generation converged mobile fronthaul and backhaul applications. Bit error rates below 10(-9) were achieved over up to 40 km SSMF....

  15. Reconfigurable high-speed optical fibre networks: Optical wavelength conversion and switching using VCSELs to eliminate channel collisions

    Science.gov (United States)

    Boiyo, Duncan Kiboi; Chabata, T. V.; Kipnoo, E. K. Rotich; Gamatham, R. R. G.; Leitch, A. W. R.; Gibbon, T. B.

    2017-01-01

    We experimentally provide an alternative solution to channel collisions through up-wavelength conversion and switching by using vertical cavity surface-emitting lasers (VCSELs). This has been achieved by utilizing purely optical wavelength conversion on VCSELs at the low attenuation, 1550 nm transmission window. The corresponding transmission and bit error-rate (BER) performance evaluation is also presented. In this paper, two 1550 nm VCSELs with 50-150 GHz channel spacing are modulated with a 10 Gb/s NRZ PRBS 27-1 data and their interferences investigated. A channel interference penalty range of 0.15-1.63 dB is incurred for 150-50 GHz channel spacing without transmission. To avoid channel collisions and to minimize high interference penalties, the transmitting VCSEL with data is injected into the side-mode of a slave VCSEL to obtain a new up converted wavelength. A 16 dB extinction ratio of the incoming wavelength is achieved when a 15 dBm transmitting beam is injected into the side-mode of a -4.5 dBm slave VCSEL. At 8.5 Gb/s, a 1.1 dB conversion and a 0.5 dB transmission penalties are realized when the converted wavelength is transmitted over a 24.7 km G.655 fibre. This work offers a low-cost, effective wavelength conversion and channel switching to reduce channel collision probability by reconfiguring channels at the node of networks.

  16. Single-mode electrically pumped GaSb-based VCSELs emitting continuous-wave at 2.4 and 2.6 μm

    International Nuclear Information System (INIS)

    Bachmann, Alexander; Arafin, Shamsul; Kashani-Shirazi, Kaveh

    2009-01-01

    Vertical-cavity surface-emitting lasers (VCSELs) are perfect light sources for spectroscopic applications, where properties such as continuous-wave (cw) operation, single-mode emission, high lifetime and often low power consumption are crucial. For applications such as tunable diode laser absorption spectroscopy (TDLAS), there is a growing interest in laser devices emitting in the near- to mid-infrared wavelength range, where many environmentally and technologically important gases show strong absorption lines. The (AlGaIn)(AsSb) material system based on GaSb is the material of choice for covering the 2.0-3.3 μm range. In this paper, we report on electrically pumped single-mode VCSELs with emission wavelengths of 2.4 and 2.6 μm, operating cw at room temperature and beyond. By (electro-) thermal tuning, the emission wavelength can be tuned mode-hop free over a range of several nanometers. In addition, low threshold currents of several milliamperes promise mobile application. In the devices, a structured buried tunnel junction with subsequent overgrowth has been used in order to achieve efficient current confinement, reduced optical losses and increased electrical conductivity. Furthermore, strong optical confinement is introduced in the lasers due to laterally differing cavity lengths.

  17. 107.5 Gb/s 850 nm multi- and single-mode VCSEL transmission over 10 and 100 m of multi-mode fiber

    DEFF Research Database (Denmark)

    Puerta Ramírez, Rafael; Agustin, M.; Chorchos, L.

    2016-01-01

    First time successful 107.5 Gb/s MultiCAP 850 nm OM4 MMF transmissions over 10 m with multi-mode VCSEL and up to 100 m with single-mode VCSEL are demonstrated, with BER below 7% overhead FEC limit measured for each case.......First time successful 107.5 Gb/s MultiCAP 850 nm OM4 MMF transmissions over 10 m with multi-mode VCSEL and up to 100 m with single-mode VCSEL are demonstrated, with BER below 7% overhead FEC limit measured for each case....

  18. Criteria for the selection of PEC primary circuit structural material

    International Nuclear Information System (INIS)

    Antoni, R.; Brunori, G.; Maesa, S.; Scibona, G.; Tomassetti, G.

    1977-01-01

    The choice of the structural materials is generally a compromise between the project requirements, the characteristics (mechanical and environmental) of the materials and the available technology to construct the various parts of the components. The criteria of selection of structural materials for the primary circuit of fast reactor are reported. The criteria concern both general and utilization aspects

  19. Five Novel Selection Policies for N2R Network Structures

    DEFF Research Database (Denmark)

    Pedersen, Jens Myrup; Riaz, Muhammad Tahir; Madsen, Ole Brun

    2006-01-01

    This paper shows how 5 new selection policies can be applied to N2R structures. For each number of nodes, a selection policy determines which topology is chosen. Compared to approaches taken previously, the policies proposed in this paper allow us to choose structures which are significantly easi...... to implement, while having only slightly longer distances. The 5 policies reflect different trade-offs between distances and ease of implementation, and two of them explore the potentials of using N2R(p; q; r) instead of N2R(p; q) structures....

  20. Large-area high-power VCSEL pump arrays optimized for high-energy lasers

    Science.gov (United States)

    Wang, Chad; Geske, Jonathan; Garrett, Henry; Cardellino, Terri; Talantov, Fedor; Berdin, Glen; Millenheft, David; Renner, Daniel; Klemer, Daniel

    2012-06-01

    Practical, large-area, high-power diode pumps for one micron (Nd, Yb) as well as eye-safer wavelengths (Er, Tm, Ho) are critical to the success of any high energy diode pumped solid state laser. Diode efficiency, brightness, availability and cost will determine how realizable a fielded high energy diode pumped solid state laser will be. 2-D Vertical-Cavity Surface-Emitting Laser (VCSEL) arrays are uniquely positioned to meet these requirements because of their unique properties, such as low divergence circular output beams, reduced wavelength drift with temperature, scalability to large 2-D arrays through low-cost and high-volume semiconductor photolithographic processes, high reliability, no catastrophic optical damage failure, and radiation and vacuum operation tolerance. Data will be presented on the status of FLIR-EOC's VCSEL pump arrays. Analysis of the key aspects of electrical, thermal and mechanical design that are critical to the design of a VCSEL pump array to achieve high power efficient array performance will be presented.

  1. Proton irradiation effects in oxide-confined vertical cavity surface emitting laser (VCSEL) diodes

    International Nuclear Information System (INIS)

    Barnes, C.E.; Swift, G.M.; Guertin, S.; Schwank, J.R.; Armendariz, M.G.; Hash, G.L.; Choquette, K.D.

    1999-01-01

    Vertical cavity surface emitting laser (VCSEL) diodes are employed as the emitter portion of opto-couplers that are used in space applications. Proton irradiation studies on VCSELs were performed at the Indiana University cyclotron facility. The beam energy was set at 192 MeV, the beam current was 200 nA that is equivalent to a flux of approximately 1*10 11 protons/cm 2 .s. We conclude that the oxide confined VCSELs examined in this study show more than sufficient radiation hardness for nearly all space applications. The observed proton-induced decreases in light output and the corresponding increases in laser threshold current can be explained in terms of proton-induced displacement damage which introduces non-radiative recombination centers in the active region of the lasers and causes a decrease in laser efficiency. These radiation effects accentuate the detrimental thermal effects observed at high currents. We also note that forward bias annealing is effective in these devices in producing at least partial recovery of the light output, and that this may be a viable hardness assurance technique during a flight mission. (A.C.)

  2. Optical interconnects based on VCSELs and low-loss silicon photonics

    Science.gov (United States)

    Aalto, Timo; Harjanne, Mikko; Karppinen, Mikko; Cherchi, Matteo; Sitomaniemi, Aila; Ollila, Jyrki; Malacarne, Antonio; Neumeyr, Christian

    2018-02-01

    Silicon photonics with micron-scale Si waveguides offers most of the benefits of submicron SOI technology while avoiding most of its limitations. In particular, thick silicon-on-insulator (SOI) waveguides offer 0.1 dB/cm propagation loss, polarization independency, broadband single-mode (SM) operation from 1.2 to >4 µm wavelength and ability to transmit high optical powers (>1 W). Here we describe the feasibility of Thick-SOI technology for advanced optical interconnects. With 12 μm SOI waveguides we demonstrate efficient coupling between standard single-mode fibers, vertical-cavity surface-emitting lasers (VCSELs) and photodetectors (PDs), as well as wavelength multiplexing in small footprint. Discrete VCSELs and PDs already support 28 Gb/s on-off keying (OOK), which shows a path towards 50-100 Gb/s bandwidth per wavelength by using more advanced modulation formats like PAM4. Directly modulated VCSELs enable very power-efficient optical interconnects for up to 40 km distance. Furthermore, with 3 μm SOI waveguides we demonstrate extremely dense and low-loss integration of numerous optical functions, such as multiplexers, filters, switches and delay lines. Also polarization independent and athermal operation is demonstrated. The latter is achieved by using short polymer waveguides to compensate for the thermo-optic effect in silicon. New concepts for isolator integration and polarization rotation are also explained.

  3. Optical power of VCSELs stabilized to 35 ppm/°C without a TEC

    Science.gov (United States)

    Downing, John

    2015-03-01

    This paper reports a method and system comprising a light source, an electronic method, and a calibration procedure for stabilizing the optical power of vertical-cavity surface-emitting lasers (VCSELs) and laser diodes (LDs) without the use thermoelectric coolers (TECs). The system eliminates the needs for custom interference coatings, polarization adjustments, and the exact alignment required by the optical method reported in 2013 [1]. It can precisely compensate for the effects of temperature and wavelength drift on photodiode responsivity as well as changes in VCSEL beam quality and polarization angle over a 50°C temperature range. Data obtained from light sources built with single-mode polarization-locked VCSELs demonstrate that 30 ppm/°C stability can be readily obtained. The system has advantages over TECstabilized laser modules that include: 1) 90% lower relative RMS optical power and temperature sensitivity, 2) a five-fold enhancement of wall-plug efficiency, 3) less component testing and sorting, 4) lower manufacturing costs, and 5) automated calibration in batches at time of manufacture is practical. The system is ideally suited for battery-powered environmental and in-home medical monitoring applications.

  4. New VCSEL technology with scalability for single mode operation and densely integrated arrays

    Science.gov (United States)

    Zhao, Guowei; Demir, Abdullah; Freisem, Sabine; Zhang, Yu; Liu, Xiaohang; Deppe, Dennis G.

    2011-06-01

    Data are presented demonstrating a new lithographic vertical-cavity surface-emitting laser (VCSEL) technology, which produces simultaneous mode- and current-confinement only by lithography and epitaxial crystal growth. The devices are grown by solid source molecular beam epitaxy, and have lithographically defined sizes that vary from 3 μm to 20 μm. The lithographic process allows the devices to have high uniformity throughout the wafer and scalability to very small size. The 3 μm device shows a threshold current of 310 μA, the slope efficiency of 0.81 W/A, and the maximum output power of more than 5 mW. The 3 μm device also shows single-mode single-polarization operation without the use of surface grating, and has over 25 dB side-mode-suppression-ratio up to 1 mW of output power. The devices have low thermal resistance due to the elimination of oxide aperture. High reliability is achieved by removal of internal strain caused by the oxide, stress test shows no degradation for the 3 μm device operating at very high injection current level of 142 kA/cm2 for 1000 hours, while at this dive level commercial VCSELs fail rapidly. The lithographic VCSEL technology can lead to manufacture of reliable small size laser diode, which will have application in large area 2-D arrays and low power sensors.

  5. Selective maintenance of multi-state systems with structural dependence

    International Nuclear Information System (INIS)

    Dao, Cuong D.; Zuo, Ming J.

    2017-01-01

    This paper studies the selective maintenance problem for multi-state systems with structural dependence. Each component can be in one of multiple working levels and several maintenance actions are possible to a component in a maintenance break. The components structurally form multiple hierarchical levels and dependence groups. A directed graph is used to represent the precedence relations of components in the system. A selective maintenance optimization model is developed to maximize the system reliability in the next mission under time and cost constraints. A backward search algorithm is used to determine the assembly sequence for a selective maintenance scenario. The maintenance model helps maintenance managers in determining the best combination of maintenance activities to maximize the probability of successfully completing the next mission. Examples showing the use of the proposed method are presented. - Highlights: • A selective maintenance model for multi-state systems is proposed considering both economic and structural dependence. • Structural dependence is modeled as precedence relationship when disassembling components for maintenance. • Resources for disassembly and maintenance are evaluated using a backward search algorithm. • Maintenance strategies with and without structural dependence are analyzed. • Ignoring structural dependence may lead to over-estimation of system reliability.

  6. New Insight into Carbon Nanotube Electronic Structure Selectivity

    Energy Technology Data Exchange (ETDEWEB)

    Sumpter, Bobby G [ORNL; Meunier, Vincent [ORNL; Jiang, Deen [ORNL

    2009-01-01

    The fundamental role of aryl diazonium salts for post synthesis selectivity of carbon nanotubes is investigated using extensive electronic structure calculations. The resulting understanding for diazonium salt based selective separation of conducting and semiconducting carbon nanotubes shows how the primary contributions come from the interplay between the intrinsic electronic structure of the carbon nanotubes and that of the anion of the salt. We demonstrate how the electronic transport properties change upon the formation of charge transfer complexes and upon their conversion into covalently attached functional groups. Our results are found to correlate well with experiments and provide for the first time an atomistic description for diazonium salt based chemical separation of carbon nanotubes

  7. Selective small-molecule inhibition of an RNA structural element

    Energy Technology Data Exchange (ETDEWEB)

    Howe, John A.; Wang, Hao; Fischmann, Thierry O.; Balibar, Carl J.; Xiao, Li; Galgoci, Andrew M.; Malinverni, Juliana C.; Mayhood, Todd; Villafania, Artjohn; Nahvi, Ali; Murgolo, Nicholas; Barbieri, Christopher M.; Mann, Paul A.; Carr, Donna; Xia, Ellen; Zuck, Paul; Riley, Dan; Painter, Ronald E.; Walker, Scott S.; Sherborne, Brad; de Jesus, Reynalda; Pan, Weidong; Plotkin, Michael A.; Wu, Jin; Rindgen, Diane; Cummings, John; Garlisi, Charles G.; Zhang, Rumin; Sheth, Payal R.; Gill, Charles J.; Tang, Haifeng; Roemer , Terry (Merck)

    2015-09-30

    Riboswitches are non-coding RNA structures located in messenger RNAs that bind endogenous ligands, such as a specific metabolite or ion, to regulate gene expression. As such, riboswitches serve as a novel, yet largely unexploited, class of emerging drug targets. Demonstrating this potential, however, has proven difficult and is restricted to structurally similar antimetabolites and semi-synthetic analogues of their cognate ligand, thus greatly restricting the chemical space and selectivity sought for such inhibitors. Here we report the discovery and characterization of ribocil, a highly selective chemical modulator of bacterial riboflavin riboswitches, which was identified in a phenotypic screen and acts as a structurally distinct synthetic mimic of the natural ligand, flavin mononucleotide, to repress riboswitch-mediated ribB gene expression and inhibit bacterial cell growth. Our findings indicate that non-coding RNA structural elements may be more broadly targeted by synthetic small molecules than previously expected.

  8. Training set optimization under population structure in genomic selection.

    Science.gov (United States)

    Isidro, Julio; Jannink, Jean-Luc; Akdemir, Deniz; Poland, Jesse; Heslot, Nicolas; Sorrells, Mark E

    2015-01-01

    Population structure must be evaluated before optimization of the training set population. Maximizing the phenotypic variance captured by the training set is important for optimal performance. The optimization of the training set (TRS) in genomic selection has received much interest in both animal and plant breeding, because it is critical to the accuracy of the prediction models. In this study, five different TRS sampling algorithms, stratified sampling, mean of the coefficient of determination (CDmean), mean of predictor error variance (PEVmean), stratified CDmean (StratCDmean) and random sampling, were evaluated for prediction accuracy in the presence of different levels of population structure. In the presence of population structure, the most phenotypic variation captured by a sampling method in the TRS is desirable. The wheat dataset showed mild population structure, and CDmean and stratified CDmean methods showed the highest accuracies for all the traits except for test weight and heading date. The rice dataset had strong population structure and the approach based on stratified sampling showed the highest accuracies for all traits. In general, CDmean minimized the relationship between genotypes in the TRS, maximizing the relationship between TRS and the test set. This makes it suitable as an optimization criterion for long-term selection. Our results indicated that the best selection criterion used to optimize the TRS seems to depend on the interaction of trait architecture and population structure.

  9. Road Network Selection Based on Road Hierarchical Structure Control

    Directory of Open Access Journals (Sweden)

    HE Haiwei

    2015-04-01

    Full Text Available A new road network selection method based on hierarchical structure is studied. Firstly, road network is built as strokes which are then classified into hierarchical collections according to the criteria of betweenness centrality value (BC value. Secondly, the hierarchical structure of the strokes is enhanced using structural characteristic identification technique. Thirdly, the importance calculation model was established according to the relationships among the hierarchical structure of the strokes. Finally, the importance values of strokes are got supported with the model's hierarchical calculation, and with which the road network is selected. Tests are done to verify the advantage of this method by comparing it with other common stroke-oriented methods using three kinds of typical road network data. Comparision of the results show that this method had few need to semantic data, and could eliminate the negative influence of edge strokes caused by the criteria of BC value well. So, it is better to maintain the global hierarchical structure of road network, and suitable to meet with the selection of various kinds of road network at the same time.

  10. Discourse, Paragraph, and Sentence Structure in Selected Philippine Languages. Final Report. Volume II, Sentence Structure.

    Science.gov (United States)

    Longacre, Robert E.

    Volume II of "Discourse, Paragraph, and Sentence Structure in Selected Philippine Languages" begins with an explanation of certain assumptions and postulates regarding sentence structure. A detailed treatment of systems of sentence structure and the parameters of such systems follows. Data in the various indigenous languages are…

  11. Scope and selection of structures subject to aging management review

    International Nuclear Information System (INIS)

    Mendoza, G.; Diaz, A.; Viais, J.; Carmona, M.; Santander, L.

    2014-10-01

    The purpose of this work is to determine the structures included within the scope of license renewal based on the performance of the functions and select those intended for aging management review; one purpose is to show the methodology used to establish the structure and structural components that are subject to a review of aging management, within the framework of license renewal rule. This is through the application of different types of structures and structural components related and unrelated to safety located in the rooms of the reactor building where there are components of the reactor core isolation cooling system (Rcic), these structures are poured concrete, concrete block, structural steel, shielding walls, attached metal, pile foundations, etc.; other non- security related , such as: 1) inherent characteristics not related to security that protect the equipment related to the safety of the missiles, that is, walls, low walls, dikes, doors, etc., which also provide flood barriers to structures, systems and components related to safety, 2 ) whipping restrictions on non- security, shields mitigation jet, vent panels , etc. that are designed and installed to protect equipment related with the safety of the effects of a broken line of high energy. Only rooms where there are components of the Rcic 68 structures within the scope were identified. (Author)

  12. Performance of structured lipids incorporating selected phenolic and ascorbic acids.

    Science.gov (United States)

    Gruczynska, Eliza; Przybylski, Roman; Aladedunye, Felix

    2015-04-15

    Conditions applied during frying require antioxidant which is stable at these conditions and provides protection for frying oil and fried food. Novel structured lipids containing nutraceuticals and antioxidants were formed by enzymatic transesterification, exploring canola oil and naturally occurring antioxidants such as ascorbic and selected phenolic acids as substrates. Lipozyme RM IM lipase from Rhizomucor miehei was used as biocatalyst. Frying performance and oxidative stability of the final transesterification products were evaluated. The novel lipids showed significantly improved frying performance compared to canola oil. Oxidative stability assessment of the structured lipids showed significant improvement in resistance to oxidative deterioration compared to original canola oil. Interestingly, the presence of ascorbic acid in an acylglycerol structure protected α-tocopherol against thermal degradation, which was not observed for the phenolic acids. Developed structured lipids containing nutraceuticals and antioxidants may directly affect nutritional properties of lipids also offering nutraceutical ingredients for food formulation. Copyright © 2014 Elsevier Ltd. All rights reserved.

  13. Grüne oberflächenemittierende Halbleiterlaser (VCSEL) auf Basis von II-VI-Verbindungen

    OpenAIRE

    Kruse, Carsten

    2004-01-01

    Semiconductor-based laser diodes represent a key technology, which is used e.g. for optical data storage, data transmission and metrology purposes. However, the usual edge-emitting device design has some drawbacks concerning the properties of the emitted laser beam. This can be overcome by a more sophisticated approach called vertical-cavity surface emitting laser (VCSEL). The aim of the research within this thesis was the realization of a green fully-epitaxial VCSEL based on the II-VI materi...

  14. Control structure selection for energy integrated distillation column

    DEFF Research Database (Denmark)

    Hansen, J.E.; Jørgensen, Sten Bay

    1998-01-01

    This paper treats a case study on control structure selection for an almost binary distillation column. The column is energy integrated with a heat pump in order to transfer heat from the condenser to the reboiler. This integrated plant configuration renders the possible control structures somewhat...... different from what is usual for binary distillation columns. Further the heat pump enables disturbances to propagate faster through the system. The plant has six possible actuators of which three must be used to stabilize the system. Hereby three actuators are left for product purity control. An MILP...

  15. Structural features of subtype-selective EP receptor modulators.

    Science.gov (United States)

    Markovič, Tijana; Jakopin, Žiga; Dolenc, Marija Sollner; Mlinarič-Raščan, Irena

    2017-01-01

    Prostaglandin E2 is a potent endogenous molecule that binds to four different G-protein-coupled receptors: EP1-4. Each of these receptors is a valuable drug target, with distinct tissue localisation and signalling pathways. We review the structural features of EP modulators required for subtype-selective activity, as well as the structural requirements for improved pharmacokinetic parameters. Novel EP receptor subtype selective agonists and antagonists appear to be valuable drug candidates in the therapy of many pathophysiological states, including ulcerative colitis, glaucoma, bone healing, B cell lymphoma, neurological diseases, among others, which have been studied in vitro, in vivo and in early phase clinical trials. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

  16. Sub-cycle QAM modulation for VCSEL-based optical fiber links

    DEFF Research Database (Denmark)

    Pham, Tien-Thang; Rodes Lopez, Roberto; Jensen, Jesper Bevensee

    2013-01-01

    QAM modulation utilizing subcarrier frequency lower than the symbol rate is both theoretically and experimentally investigated. High spectral efficiency and concentration of power in low frequencies make sub-cycle QAM signals attractive for optical fiber links with direct modulated light sources....... Real-time generated 10-Gbps 4-level QAM signal in a 7.5-GHz bandwidth utilizing subcarrier frequency at a half symbol rate was successfully transmitted over 20-km SMF using an un-cooled 1.5-μm VCSEL. Only 2.5-dB fiber transmission power penalty was observed with no equalization applied....

  17. Calibration and Field Deployment of the NSF G-V VCSEL Hygrometer

    Science.gov (United States)

    DiGangi, J. P.; O'Brien, A.; Diao, M.; Hamm, C.; Zhang, Q.; Beaton, S. P.; Zondlo, M. A.

    2012-12-01

    Cloud formation and dynamics have a significant influence on the Earth's radiative forcing budget, which illustrates the importance of clouds with respect to global climate. Therefore, an accurate understanding of the microscale processes dictating cloud formation is crucial for accurate computer modeling of global climate change. A critical tool for understanding these processes from an airborne platform is an instrument capable of measuring water vapor with both high accuracy and time, thus spatial, resolution. Our work focuses on an open-path, compact, vertical-cavity surface-emitting laser (VCSEL) absorption-based hygrometer, capable of 25 Hz temporal resolution, deployed on the NSF/NCAR Gulfstream-V aircraft platform. The open path nature of our instrument also helps to minimize sampling artifacts. We will discuss our efforts toward achieving within 5% accuracy over 5 orders of magnitude of water vapor concentrations. This involves an intercomparison of five independent calibration methods: ice surface saturators using an oil temperature bath, solvent slush baths (e.g. chloroform/LN2, water/ice), a research-grade frost point hygrometer, static pressure experiments, and Pt catalyzed hydrogen gas. This wide variety of available tools allows us to accurately constrain the calibrant water vapor concentrations both before and after the VCSEL hygrometer sampling chamber. For example, the mixing ratio as measured by research-grade frost point hygrometer after the VCSEL hygrometer agreed within 2% of the mixing ration expected from the water/ice bubbler source before the VCSEL over the temperature range -50°C to 20°C. Finally, due to the compact nature of our instrument, we are able to perform these calibrations simultaneously at the same temperatures (-80°C to 30°C) and pressures (150 mbar to 760 mbar) as sampled ambient air during a flight. This higher accuracy can significantly influence the science utilizing this data, which we will illustrate using

  18. Quantification of Structural Isomers via Mode-Selective Irmpd

    Science.gov (United States)

    Polfer, Nicolas C.

    2016-06-01

    Mixtures of structural isomers can pose a challenge for vibrational ion spectroscopy. In cases where particular structures display diagnostic vibrations, these structures can be selectively "burned away". In ion traps, the ion population can be subjected to multiple laser shots, in order to fully deplete a particular structure, in effect allowing a quantification of this structure. Protonated para-amino benzoic acid (PABA) serves as an illustrative example. PABA is known to preferentially exist in the N-protonated (N-prot) form in solution, but in the gas phase it is energetically favorable in the O-protonated (O-prot) form. As shown in Figure 1, the N-prot structure can be kinetically trapped in the gas phase when sprayed from non-protic solvent, whereas the O-prot structure is obtained when sprayed from protic solvents, analogous to results by others [1,2]. y parking the light source on the diagnostic 3440 wn mode, the percentage of the O-prot structure can be determined, and by default the remainder is assumed to adopt the N-prot structure. It will be shown that the relative percentages of O-prot vs N-prot are highly dependent on the solvent mixture, going from close to 0% O-prot in non-protic solvents, to 99% in protic solvents. Surprisingly, water behaves much more like a non-protic solvent than methanol. It is observed that the capillary temperature, which aids droplet desolvation by black-body radiation in the ESI source, is critical to promote the appearance of O-prot structures. These results are consistent with the picture that a protic bridge mechanism is at play to facilitate proton transfer, and thus allow conversion from N-prot to O-prot, but that this mechanism is subject to appreciable kinetic barriers on the timescale of solvent evaporation. 1. J. Phys. Chem. A 2011, 115, 7625. 2. Anal. Chem. 2012, 84, 7857.

  19. The Selective Mutism Questionnaire: Measurement Structure and Validity

    Science.gov (United States)

    Letamendi, Andrea M.; Chavira, Denise A.; Hitchcock, Carla A.; Roesch, Scott C.; Shipon-Blum, Elisa; Stein, Murray B.; Roesch, Scott C.

    2010-01-01

    Objective To evaluate the factor structure, reliability, and validity of the 17-item Selective Mutism Questionnaire. Method Diagnostic interviews were administered via telephone to 102 parents of children identified with selective mutism (SM) and 43 parents of children without SM from varying U.S. geographic regions. Children were between the ages of 3 and 11 inclusive and comprised 58% girls and 42% boys. SM diagnoses were determined using the Anxiety Disorders Interview Schedule for Children - Parent Version (ADIS-C/P); SM severity was assessed using the 17-item Selective Mutism Questionnaire (SMQ); and behavioral and affective symptoms were assessed using the Child Behavior Checklist (CBCL). An exploratory factor analysis (EFA) was conducted to investigate the dimensionality of the SMQ and a modified parallel analysis procedure was used to confirm EFA results. Internal consistency, construct validity, and incremental validity were also examined. Results The EFA yielded a 13-item solution consisting of three factors: a) Social Situations Outside of School, b) School Situations, and c) Home and Family Situations. Internal consistency of SMQ factors and total scale ranged from moderate to high. Convergent and incremental validity were also well supported. Conclusions Measure structure findings are consistent with the 3-factor solution found in a previous psychometric evaluation of the SMQ. Results also suggest that the SMQ provides useful and unique information in the prediction of SM phenomenon beyond other child anxiety measures. PMID:18698268

  20. Structure coefficients and strategy selection in multiplayer games.

    Science.gov (United States)

    McAvoy, Alex; Hauert, Christoph

    2016-01-01

    Evolutionary processes based on two-player games such as the Prisoner's Dilemma or Snowdrift Game are abundant in evolutionary game theory. These processes, including those based on games with more than two strategies, have been studied extensively under the assumption that selection is weak. However, games involving more than two players have not received the same level of attention. To address this issue, and to relate two-player games to multiplayer games, we introduce a notion of reducibility for multiplayer games that captures what it means to break down a multiplayer game into a sequence of interactions with fewer players. We discuss the role of reducibility in structured populations, and we give examples of games that are irreducible in any population structure. Since the known conditions for strategy selection, otherwise known as [Formula: see text]-rules, have been established only for two-player games with multiple strategies and for multiplayer games with two strategies, we extend these rules to multiplayer games with many strategies to account for irreducible games that cannot be reduced to those simpler types of games. In particular, we show that the number of structure coefficients required for a symmetric game with [Formula: see text]-player interactions and [Formula: see text] strategies grows in [Formula: see text] like [Formula: see text]. Our results also cover a type of ecologically asymmetric game based on payoff values that are derived not only from the strategies of the players, but also from their spatial positions within the population.

  1. ASH structure alignment package: Sensitivity and selectivity in domain classification

    Directory of Open Access Journals (Sweden)

    Toh Hiroyuki

    2007-04-01

    Full Text Available Abstract Background Structure alignment methods offer the possibility of measuring distant evolutionary relationships between proteins that are not visible by sequence-based analysis. However, the question of how structural differences and similarities ought to be quantified in this regard remains open. In this study we construct a training set of sequence-unique CATH and SCOP domains, from which we develop a scoring function that can reliably identify domains with the same CATH topology and SCOP fold classification. The score is implemented in the ASH structure alignment package, for which the source code and a web service are freely available from the PDBj website http://www.pdbj.org/ASH/. Results The new ASH score shows increased selectivity and sensitivity compared with values reported for several popular programs using the same test set of 4,298,905 structure pairs, yielding an area of .96 under the receiver operating characteristic (ROC curve. In addition, weak sequence homologies between similar domains are revealed that could not be detected by BLAST sequence alignment. Also, a subset of domain pairs is identified that exhibit high similarity, even though their CATH and SCOP classification differs. Finally, we show that the ranking of alignment programs based solely on geometric measures depends on the choice of the quality measure. Conclusion ASH shows high selectivity and sensitivity with regard to domain classification, an important step in defining distantly related protein sequence families. Moreover, the CPU cost per alignment is competitive with the fastest programs, making ASH a practical option for large-scale structure classification studies.

  2. A top-down design methodology and its implementation for VCSEL-based optical links design

    Science.gov (United States)

    Li, Jiguang; Cao, Mingcui; Cai, Zilong

    2005-01-01

    In order to find the optimal design for a given specification of an optical communication link, an integrated simulation of electronic, optoelectronic, and optical components of a complete system is required. It is very important to be able to simulate at both system level and detailed model level. This kind of model is feasible due to the high potential of Verilog-AMS language. In this paper, we propose an effective top-down design methodology and employ it in the development of a complete VCSEL-based optical links simulation. The principle of top-down methodology is that the development would proceed from the system to device level. To design a hierarchical model for VCSEL based optical links, the design framework is organized in three levels of hierarchy. The models are developed, and implemented in Verilog-AMS. Therefore, the model parameters are fitted to measured data. A sample transient simulation demonstrates the functioning of our implementation. Suggestions for future directions in top-down methodology used for optoelectronic systems technology are also presented.

  3. Ultrahigh speed endoscopic optical coherence tomography using micromotor imaging catheter and VCSEL technology.

    Science.gov (United States)

    Tsai, Tsung-Han; Potsaid, Benjamin; Tao, Yuankai K; Jayaraman, Vijaysekhar; Jiang, James; Heim, Peter J S; Kraus, Martin F; Zhou, Chao; Hornegger, Joachim; Mashimo, Hiroshi; Cable, Alex E; Fujimoto, James G

    2013-07-01

    We developed a micromotor based miniature catheter with an outer diameter of 3.2 mm for ultrahigh speed endoscopic swept source optical coherence tomography (OCT) using a vertical cavity surface-emitting laser (VCSEL) at a 1 MHz axial scan rate. The micromotor can rotate a micro-prism at several hundred frames per second with less than 5 V drive voltage to provide fast and stable scanning, which is not sensitive to the bending of the catheter. The side-viewing probe can be pulled back to acquire a three-dimensional (3D) data set covering a large area on the specimen. The VCSEL provides a high axial scan rate to support dense sampling under high frame rate operation. Using a high speed data acquisition system, in vivo 3D-OCT imaging in the rabbit GI tract and ex vivo imaging of a human colon specimen with 8 μm axial resolution, 8 μm lateral resolution and 1.2 mm depth range in tissue at a frame rate of 400 fps was demonstrated.

  4. VCSEL-based gigabit impulse radio UWB for converged wireless sensor and communication in-building networks

    DEFF Research Database (Denmark)

    Gibbon, Timothy Braidwood; Pham, Tien Thang; Neumeyr, C.

    2010-01-01

    A 1550nm VCSEL-generated UWB signal is used for simultaneous 2Gb/s wireless data transfer and to measuring the rotational speed of a blade spinning between 18-29Hz, with up to 50km distribution over single mode fibre....

  5. Eight dimensional optimized modulation for IM-DD 56 Gbit/s optical interconnections using 850 nm vcsels

    DEFF Research Database (Denmark)

    Lu, Xiaofeng; Tatarczak, Anna; Tafur Monroy, Idelfonso

    2016-01-01

    A novel 8-dimensional optimized modulation format is designed and compared with PAM-n in a 28-GBd 850 nm VCSEL based IM-DD system, enabling the transmission on 100GBASE-SR4 FEC threshold over various 100 m MMF links....

  6. In-building Unlicensed WiFi Band OFDM Signal Distribution over MMF&BIF Using VCSEL

    DEFF Research Database (Denmark)

    Deng, Lei; Jensen, Jesper Bevensee; Yu, Xianbin

    2011-01-01

    For in-building applications, an OFDM-VCSEL RoF system operating in unlicensed WiFi band is experimentally tested using MMF and bend insensitive fiber (BIF). A spectral efficiency of 4.32 bit/s/Hz with 0.9 Gbps data rate is achieved....

  7. Structural basis for AMPA receptor activation and ligand selectivity

    DEFF Research Database (Denmark)

    Hogner, A; Kastrup, Jette Sandholm Jensen; Jin, R

    2002-01-01

    Glutamate is the principal excitatory neurotransmitter within the mammalian CNS, playing an important role in many different functions in the brain such as learning and memory. In this study, a combination of molecular biology, X-ray structure determinations, as well as electrophysiology...... with Br-HIBO and ACPA have allowed us to explain the molecular mechanism behind this selectivity and to identify key residues for ligand recognition. The agonists induce the same degree of domain closure as AMPA, except for Br-HIBO, which shows a slightly lower degree of domain closure. An excellent...

  8. Structural adaptations to diverse fighting styles in sexually selected weapons.

    Science.gov (United States)

    McCullough, Erin L; Tobalske, Bret W; Emlen, Douglas J

    2014-10-07

    The shapes of sexually selected weapons differ widely among species, but the drivers of this diversity remain poorly understood. Existing explanations suggest weapon shapes reflect structural adaptations to different fighting styles, yet explicit tests of this hypothesis are lacking. We constructed finite element models of the horns of different rhinoceros beetle species to test whether functional specializations for increased performance under species-specific fighting styles could have contributed to the diversification of weapon form. We find that horns are both stronger and stiffer in response to species-typical fighting loads and that they perform more poorly under atypical fighting loads, which suggests weapons are structurally adapted to meet the functional demands of fighting. Our research establishes a critical link between weapon form and function, revealing one way male-male competition can drive the diversification of animal weapons.

  9. NegGOA: negative GO annotations selection using ontology structure.

    Science.gov (United States)

    Fu, Guangyuan; Wang, Jun; Yang, Bo; Yu, Guoxian

    2016-10-01

    Predicting the biological functions of proteins is one of the key challenges in the post-genomic era. Computational models have demonstrated the utility of applying machine learning methods to predict protein function. Most prediction methods explicitly require a set of negative examples-proteins that are known not carrying out a particular function. However, Gene Ontology (GO) almost always only provides the knowledge that proteins carry out a particular function, and functional annotations of proteins are incomplete. GO structurally organizes more than tens of thousands GO terms and a protein is annotated with several (or dozens) of these terms. For these reasons, the negative examples of a protein can greatly help distinguishing true positive examples of the protein from such a large candidate GO space. In this paper, we present a novel approach (called NegGOA) to select negative examples. Specifically, NegGOA takes advantage of the ontology structure, available annotations and potentiality of additional annotations of a protein to choose negative examples of the protein. We compare NegGOA with other negative examples selection algorithms and find that NegGOA produces much fewer false negatives than them. We incorporate the selected negative examples into an efficient function prediction model to predict the functions of proteins in Yeast, Human, Mouse and Fly. NegGOA also demonstrates improved accuracy than these comparing algorithms across various evaluation metrics. In addition, NegGOA is less suffered from incomplete annotations of proteins than these comparing methods. The Matlab and R codes are available at https://sites.google.com/site/guoxian85/neggoa gxyu@swu.edu.cn Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  10. The age structure of selected countries in the ESCAP region.

    Science.gov (United States)

    Hong, S

    1982-01-01

    The study objective was to examine the age structure of selected countries in the Economic and Social Commission for Asia and the Pacific (ESCAP) region, using available data and frequently applied indices such as the population pyramid, aged-child ratio, and median age. Based on the overall picture of the age structure thus obtained, age trends and their implication for the near future were arrived at. Countries are grouped into 4 types based on the fertility and mortality levels. Except for Japan, Hong Kong, and Singapore, the age structure in the 18 ESCAP region countries changed comparatively little over the 1950-80 period. The largest structural change occurred in Singapore, where the proportion of children under age 15 in the population declined significantly from 41-27%, while that of persons 65 years and older more than doubled. This was due primarily to the marked decline in fertility from a total fertility rate (TFR) of 6.7-1.8 during the period. Hong Kong also had a similar major transformation during the same period: the proportion of the old age population increased 2 1/2 times, from 2.5-6.3%. The age structures of the 18 ESCAP countries varied greatly by country. 10 countries of the 2 high fertility and mortality types showed a similar young age structural pattern, i.e., they have higher dependency ratios, a higher proportion of children under 15 years, a lower proportion of population 65 years and older, lower aged-child ratios, and younger median ages than the average countries in the less developed regions of the world. With minimal changes over the 1950-80 period, the gap between these countries and the average of the less developed regions widened. Unlike these 10 (mostly South Asian) countries, moderately low fertility and mortality countries (China, Korea, and Sri Lanka) are located between the world average and the less developed region in most of the indices, particularly during the last decade. Although their rate of population aging is not

  11. Structural analysis under the Blanket Comparison and Selection Study

    International Nuclear Information System (INIS)

    Majumdar, S.

    1985-01-01

    Structural design procedures followed in the Blanket Comparison and Selection Study are briefly reviewed. The American Society of Mechanical Engineers Boilers and Pressure Vessels Code, Section III, Code Case N47 has been used as a design guide. Its relevance to fusion reactor applications, however, is open to question and needs to be evaluated in the future. The primary structural problem encountered in tokamak blanket designs is the high thermal stress due to surface heat flux, with fatigue being an additional concern for pulsed systems. The conflicting requirements of long erosion life and high surface heat flux capability imply that some form of stress relief in the first-wall region will be necessary. Simplified stress and fatigue crack growth analyses are presented to show that the use of orthogonally grooved first wall may be a potential solution for mitigating the thermal stress problem. A comparison of three structural alloys on the basis of both grooved and nongrooved first-wall designs is also presented. Other structural problems encountered in tokamak designs include stresses due to plasma disruptions, and magnetohydrodynamic (MHD) pressure drop in liquid-metal-cooled systems. In particular, it is shown that the maximum stress in the side wall of a uniform duct generated by MHD pressure drop cannot be reduced by increasing the wall thickness or by decreasing the span. In contract to tokamak blankets, tandem mirror blankets are far less severely stressed because of a much lower surface heat flux, coolant pressure, and also because of their axisymmetric geometry. Both blankets, however, will require detailed structural dynamics analysis to verify their ability to withstand seismic loadings if the heavy 17Li-83Pb is used as a coolant

  12. Probing of RNA structures in a positive sense RNA virus reveals selection pressures for structural elements

    Science.gov (United States)

    Watters, Kyle E; Choudhary, Krishna; Aviran, Sharon; Perry, Keith L

    2018-01-01

    Abstract In single stranded (+)-sense RNA viruses, RNA structural elements (SEs) play essential roles in the infection process from replication to encapsidation. Using selective 2′-hydroxyl acylation analyzed by primer extension sequencing (SHAPE-Seq) and covariation analysis, we explore the structural features of the third genome segment of cucumber mosaic virus (CMV), RNA3 (2216 nt), both in vitro and in plant cell lysates. Comparing SHAPE-Seq and covariation analysis results revealed multiple SEs in the coat protein open reading frame and 3′ untranslated region. Four of these SEs were mutated and serially passaged in Nicotiana tabacum plants to identify biologically selected changes to the original mutated sequences. After passaging, loop mutants showed partial reversion to their wild-type sequence and SEs that were structurally disrupted by mutations were restored to wild-type-like structures via synonymous mutations in planta. These results support the existence and selection of virus open reading frame SEs in the host organism and provide a framework for further studies on the role of RNA structure in viral infection. Additionally, this work demonstrates the applicability of high-throughput chemical probing in plant cell lysates and presents a new method for calculating SHAPE reactivities from overlapping reverse transcriptase priming sites. PMID:29294088

  13. Population structure, migration, and diversifying selection in the Netherlands

    Science.gov (United States)

    Abdellaoui, Abdel; Hottenga, Jouke-Jan; Knijff, Peter de; Nivard, Michel G; Xiao, Xiangjun; Scheet, Paul; Brooks, Andrew; Ehli, Erik A; Hu, Yueshan; Davies, Gareth E; Hudziak, James J; Sullivan, Patrick F; van Beijsterveldt, Toos; Willemsen, Gonneke; de Geus, Eco J; Penninx, Brenda W J H; Boomsma, Dorret I

    2013-01-01

    Genetic variation in a population can be summarized through principal component analysis (PCA) on genome-wide data. PCs derived from such analyses are valuable for genetic association studies, where they can correct for population stratification. We investigated how to capture the genetic population structure in a well-characterized sample from the Netherlands and in a worldwide data set and examined whether (1) removing long-range linkage disequilibrium (LD) regions and LD-based SNP pruning significantly improves correlations between PCs and geography and (2) whether genetic differentiation may have been influenced by migration and/or selection. In the Netherlands, three PCs showed significant correlations with geography, distinguishing between: (1) North and South; (2) East and West; and (3) the middle-band and the rest of the country. The third PC only emerged with minimized LD, which also significantly increased correlations with geography for the other two PCs. In addition to geography, the Dutch North–South PC showed correlations with genome-wide homozygosity (r=0.245), which may reflect a serial-founder effect due to northwards migration, and also with height (♂: r=0.142, ♀: r=0.153). The divergence between subpopulations identified by PCs is partly driven by selection pressures. The first three PCs showed significant signals for diversifying selection (545 SNPs - the majority within 184 genes). The strongest signal was observed between North and South for the functional SNP in HERC2 that determines human blue/brown eye color. Thus, this study demonstrates how to increase ancestry signals in a relatively homogeneous population and how those signals can reveal evolutionary history. PMID:23531865

  14. High-speed highly temperature stable 980 nm VCSELs operating at 25 Gb/s at up to 85 °C for short reach optical interconnects

    Science.gov (United States)

    Mutig, Alex; Lott, James A.; Blokhin, Sergey A.; Moser, Philip; Wolf, Philip; Hofmann, Werner; Nadtochiy, Alexey M.; Bimberg, Dieter

    2011-03-01

    The progressive penetration of optical communication links into traditional copper interconnect markets greatly expands the applications of vertical cavity surface emitting lasers (VCSELs) for the next-generation of board-to-board, moduleto- module, chip-to-chip, and on-chip optical interconnects. Stability of the VCSEL parameters at high temperatures is indispensable for such applications, since these lasers typically reside directly on or near integrated circuit chips. Here we present 980 nm oxide-confined VCSELs operating error-free at bit rates up to 25 Gbit/s at temperatures as high as 85 °C without adjustment of the drive current and peak-to-peak modulation voltage. The driver design is therefore simplified and the power consumption of the driver electronics is lowered, reducing the production and operational costs. Small and large signal modulation experiments at various temperatures from 20 up to 85 °C for lasers with different oxide aperture diameters are presented in order to analyze the physical processes controlling the performance of the VCSELs. Temperature insensitive maximum -3 dB bandwidths of around 13-15 GHz for VCSELs with aperture diameters of 10 μm and corresponding parasitic cut-off frequencies exceeding 22 GHz are observed. Presented results demonstrate the suitability of our VCSELs for practical high speed and high temperature stable short-reach optical links.

  15. A Lightweight Structure Redesign Method Based on Selective Laser Melting

    Directory of Open Access Journals (Sweden)

    Li Tang

    2016-11-01

    Full Text Available The purpose of this paper is to present a new design method of lightweight parts fabricated by selective laser melting (SLM based on the “Skin-Frame” and to explore the influence of fabrication defects on SLM parts with different sizes. Some standard lattice parts were designed according to the Chinese GB/T 1452-2005 standard and manufactured by SLM. Then these samples were tested in an MTS Insight 30 compression testing machine to study the trends of the yield process with different structure sizes. A set of standard cylinder samples were also designed according to the Chinese GB/T 228-2010 standard. These samples, which were made of iron-nickel alloy (IN718, were also processed by SLM, and then tested in the universal material testing machine INSTRON 1346 to obtain their tensile strength. Furthermore, a lightweight redesigned method was researched. Then some common parts such as a stopper and connecting plate were redesigned using this method. These redesigned parts were fabricated and some application tests have already been performed. The compression testing results show that when the minimum structure size is larger than 1.5 mm, the mechanical characteristics will hardly be affected by process defects. The cylinder parts were fractured by the universal material testing machine at about 1069.6 MPa. These redesigned parts worked well in application tests, with both the weight and fabrication time of these parts reduced more than 20%.

  16. Structure-specific selection of earthquake ground motions for the reliable design and assessment of structures

    DEFF Research Database (Denmark)

    Katsanos, E. I.; Sextos, A. G.

    2018-01-01

    A decision support process is presented to accommodate selecting and scaling of earthquake motions as required for the time domain analysis of structures. Code-compatible suites of seismic motions are provided being, at the same time, prequalified through a multi-criterion approach to induce...... was subjected to numerous suites of motions that were highly ranked according to both the proposed approach (δsv–sc) and the conventional one (δconv), that is commonly used for earthquake records selection and scaling. The findings from numerous linear response history analyses reveal the superiority...

  17. Generalized structural equations improve sexual-selection analyses.

    Directory of Open Access Journals (Sweden)

    Sonia Lombardi

    Full Text Available Sexual selection is an intense evolutionary force, which operates through competition for the access to breeding resources. There are many cases where male copulatory success is highly asymmetric, and few males are able to sire most females. Two main hypotheses were proposed to explain this asymmetry: "female choice" and "male dominance". The literature reports contrasting results. This variability may reflect actual differences among studied populations, but it may also be generated by methodological differences and statistical shortcomings in data analysis. A review of the statistical methods used so far in lek studies, shows a prevalence of Linear Models (LM and Generalized Linear Models (GLM which may be affected by problems in inferring cause-effect relationships; multi-collinearity among explanatory variables and erroneous handling of non-normal and non-continuous distributions of the response variable. In lek breeding, selective pressure is maximal, because large numbers of males and females congregate in small arenas. We used a dataset on lekking fallow deer (Dama dama, to contrast the methods and procedures employed so far, and we propose a novel approach based on Generalized Structural Equations Models (GSEMs. GSEMs combine the power and flexibility of both SEM and GLM in a unified modeling framework. We showed that LMs fail to identify several important predictors of male copulatory success and yields very imprecise parameter estimates. Minor variations in data transformation yield wide changes in results and the method appears unreliable. GLMs improved the analysis, but GSEMs provided better results, because the use of latent variables decreases the impact of measurement errors. Using GSEMs, we were able to test contrasting hypotheses and calculate both direct and indirect effects, and we reached a high precision of the estimates, which implies a high predictive ability. In synthesis, we recommend the use of GSEMs in studies on

  18. Comparative study on stained InGaAs quantum wells for high-speed optical-interconnect VCSELs

    Science.gov (United States)

    Li, Hui; Jia, Xiaowei

    2018-05-01

    The gain-carrier characteristics of InGaAs quantum well for 980 nm high-speed, energy-efficient vertical-cavity surface-emitting lasers are investigated. We specially studied the potentially InGaAs quantum well designs can be used for the active region of energy-efficient, temperature-stable 980-nm VCSEL, which introduced a quantum well gain peak wavelength-to-cavity resonance wavelength offset to improve the dynamic performance at high operation temperature. Several candidate quantum wells are being compared in theory and measurement. We found that ∼5 nm InGaAs QW with ∼6 nm barrier thickness is suitable for the active region of high-speed optical interconnect 980 nm VCSELs, and no significant improvement in the 20% range of In content of InGaAs QWs. The results are useful for next generation green photonic device design.

  19. Electronic structure and physicochemical properties of selected penicillins

    Science.gov (United States)

    Soriano-Correa, Catalina; Ruiz, Juan F. Sánchez; Raya, A.; Esquivel, Rodolfo O.

    Traditionally, penicillins have been used as antibacterial agents due to their characteristics and widespread applications with few collateral effects, which have motivated several theoretical and experimental studies. Despite the latter, their mechanism of biological action has not been completely elucidated. We present a theoretical study at the Hartree-Fock and density functional theory (DFT) levels of theory of a selected group of penicillins such as the penicillin-G, amoxicillin, ampicillin, dicloxacillin, and carbenicillin molecules, to systematically determine the electron structure of full ?-lactam antibiotics. Our results allow us to analyze the electronic properties of the pharmacophore group, the aminoacyl side-chain, and the influence of the substituents (R and X) attached to the aminoacyl side-chain at 6? (in contrast with previous studies focused at the 3? substituents), and to corroborate the results of previous studies performed at the semiempirical level, solely on the ?-lactam ring of penicillins. Besides, several density descriptors are determined with the purpose of analyzing their link to the antibacterial activity of these penicillin compounds. Our results for the atomic charges (fitted to the electrostatic potential), the bond orders, and several global reactivity descriptors, such as the dipole moments, ionization potential, hardness, and the electrophilicity index, led us to characterize: the active sites, the effect of the electron-attracting substituent properties and their physicochemical features, which altogether, might be important to understand the biological activity of these type of molecules.

  20. Degeneracy-driven self-structuring dynamics in selective repertoires.

    Science.gov (United States)

    Atamas, Sergei P; Bell, Jonathan

    2009-08-01

    Numerous biological interactions, such as interactions between T cell receptors or antibodies with antigens, interactions between enzymes and substrates, or interactions between predators and prey are often not strictly specific. In such less specific, or "sloppy," systems, referred to here as degenerate systems, a given unit of a diverse resource (antigens, enzymatic substrates, prey) is at risk of being recognized and consumed by multiple consumers (lymphocytes, enzymes, predators). In this study, we model generalized degenerate consumer-resource systems of Lotka-Volterra and Verhulst types. In the degenerate systems of Lotka-Volterra, there is a continuum of types of consumer and resource based on variation of a single trait (characteristic, or preference). The consumers experience competition for a continuum of resource types. This non-local interaction system is modeled with partial differential-integral equations and shows spontaneous self-structuring of the consumer population that depends on the degree of interaction degeneracy between resource and consumer, but does not mirror the distribution of resource. We also show that the classical Verhulst (i.e. logistic) single population model can be generalized to a degenerate model, which shows qualitative behavior similar to that in the degenerate Lotka-Volterra model. These results provide better insight into the dynamics of selective systems in biology, suggesting that adaptation of degenerate repertoires is not a simple "mirroring" of the environment by the "fittest" elements of population.

  1. Experimental Analysis of 60-GHz VCSEL and ECL Photonic Generation and Transmission of Impulse-Radio Ultra-Wideband Signals

    DEFF Research Database (Denmark)

    Beltran, Marta; Jensen, Jesper Bevensee; Llorente, Roberto

    2011-01-01

    for comparison purposes. Real-time bit-error-rate (BER) performance of generated signals at 3.125 Gb/s is evaluated combining fiber and 2-m wireless transmission. Different optical fiber types including 1-km bend-insensitive single-mode fiber and 20-km nonzero dispersion-shifted fiber is evaluated. $\\hbox......{BER} for the ECL and $\\hbox{BER} for the VCSEL requiring higher received optical power than the ECL is demonstrated employing electrical power detection....

  2. Highly strained InGaAs oxide confined VCSELs emitting in 1.25 μm

    International Nuclear Information System (INIS)

    Chang, S.J.; Yu, H.C.; Su, Y.K.; Chen, I.L.; Lee, T.D.; Lu, C.M.; Chiou, C.H.; Lee, Z.H.; Yang, H.P.; Sung, C.P.

    2005-01-01

    Highly strained GaAs-based all-epitaxial oxide confined vertical cavity surface emitting lasers (VCSELs) emitting in 1.25 μm were fabricated. Compared with the designed cavity resonance, it was found that lasing wavelength blue shifted by 29 nm when the driving current was small. The observation of such oxide mode is attributed to the effective optical thickness shrinkage of the oxide layer, and large detuning between the gain peak and cavity resonance

  3. Radiation hardness and lifetime studies of LEDs and VCSELs for the optical readout of the ATLAS SCT

    CERN Document Server

    Beringer, J; Mommsen, R K; Nickerson, R B; Weidberg, A R; Monnier, E; Hou, H Q; Lear, K L

    1999-01-01

    We study the radiation hardness and the lifetime of Light Emitting Diodes (LEDs) and Vertical Cavity Surface Emitting Laser diodes (VCSELs) in the context of the development of the optical readout for the ATLAS SemiConductor Tracker (SCT) at LHC. About 170 LEDs from two different manufacturers and about 130 VCSELs were irradiated with neutron and proton fluences equivalent to (and in some cases more than twice as high as) the combined neutral and charged particle fluence of about 5x10 sup 1 sup 4 n (1 MeV eq. in GaAs)/cm sup 2 expected in the ATLAS inner detector. We report on the radiation damage and the conditions required for its partial annealing under forward bias, we calculate radiation damage constants, and we present post-irradiation failure rates for LEDs and VCSELs. The lifetime after irradiation was investigated by operating the diodes at an elevated temperature of 50 degree sign C for several months, resulting in operating times corresponding to up to 70 years of operation in the ATLAS SCT. From o...

  4. Real-time multi-target ranging based on chaotic polarization laser radars in the drive-response VCSELs.

    Science.gov (United States)

    Zhong, Dongzhou; Xu, Geliang; Luo, Wei; Xiao, Zhenzhen

    2017-09-04

    According to the principle of complete chaos synchronization and the theory of Hilbert phase transformation, we propose a novel real-time multi-target ranging scheme by using chaotic polarization laser radar in the drive-response vertical-cavity surface-emitting lasers (VCSELs). In the scheme, to ensure each polarization component (PC) of the master VCSEL (MVCSEL) to be synchronized steadily with that of the slave VCSEL, the output x-PC and y-PC from the MVCSEL in the drive system and those in the response system are modulated by the linear electro-optic effect simultaneously. Under this condition, by simulating the influences of some key parameters of the system on the synchronization quality and the relative errors of the two-target ranging, related operating parameters can be optimized. The x-PC and the y-PC, as two chaotic radar sources, are used to implement the real-time ranging for two targets. It is found that the measured distances of the two targets at arbitrary position exhibit strong real-time stability and only slight jitter. Their resolutions are up to millimeters, and their relative errors are very small and less than 2.7%.

  5. VCSEL-based gigabit IR-UWB link for converged communication and sensing applications in optical metro-access networks

    DEFF Research Database (Denmark)

    Pham, Tien Thang; Gibbon, Timothy Braidwood; Tafur Monroy, Idelfonso

    2012-01-01

    We report on experimental demonstration of an impulse radio ultrawideband (IR-UWB) based converged communication and sensing system. A 1550-nm VCSEL-generated IR-UWB signal is used for 2-Gbps wireless data distribution over 800-m and 50-km single mode fiber links which present short-range in-buil...... application, paving the way forward for the development and deployment of converged UWB VCSEL-based technologies in access and in-building networks of the future.......We report on experimental demonstration of an impulse radio ultrawideband (IR-UWB) based converged communication and sensing system. A 1550-nm VCSEL-generated IR-UWB signal is used for 2-Gbps wireless data distribution over 800-m and 50-km single mode fiber links which present short-range in......-building and long-reach access network applications. The IR-UWB signal is also used to simultaneously measure the rotational speed of a blade spinning between 18 and 30 Hz. To the best of our knowledge, this is the very first demonstration of a simultaneous gigabit UWB telecommunication and wireless UWB sensing...

  6. Average and local structure of selected metal deuterides

    Energy Technology Data Exchange (ETDEWEB)

    Soerby, Magnus H.

    2005-07-01

    The main topic of this thesis is improved understanding of site preference and mutual interactions of deuterium (D) atoms in selected metallic metal deuterides. The work was partly motivated by reports of abnormally short D-D distances in RENiInD1.33 compounds (RE = rear-earth element; D-D {upsilon} square root 1.6 Aa) which show that the so-called Switendick criterion that demands a D-D separation of at least 2 Aa, is not a universal rule. The work is experimental and heavily based on scattering measurements using x-rays (lab and synchrotron) and neutrons. In order to enhance data quality, deuterium is almost exclusively used instead of natural hydrogen in sample preparations. The data-analyses are in some cases taken beyond ''conventional'' analysis of the Bragg scattering, as the diffuse scattering contains important information on D-D distances in disordered deuterides (Paper 3 and 4). A considerable part of this work is devoted to determination of the crystal structure of saturated Zr2Ni deuteride, Zr2NiD-4.8. The structure remained unsolved when only a few months remained of the scholarship. The route to the correct structure was found in the last moment. In Chapter II this winding road towards the structure determination is described; an interesting exercise in how to cope with triclinic superstructures of metal hydrides. The solution emerged by combining data from synchrotron radiation powder x-ray diffraction (SR-PXD), powder neutron diffraction (PND) and electron diffraction (ED). The triclinic crystal structure, described in space group P1 , is fully ordered with composition Zr4Ni2D9 (Zr2NiD4.5). The unit cell is doubled as compared to lower Zr2Ni deuterides due to a deuterium superstructure: asuper = a, bsuper = b - c, csuper = b + c. The deviation from higher symmetry is very small. The metal lattice is pseudo-I-centred tetragonal and the deuterium lattice is pseudo-C-centred monoclinic. The deuterium site preference in Zr2Ni

  7. Average and local structure of selected metal deuterides

    International Nuclear Information System (INIS)

    Soerby, Magnus H.

    2004-01-01

    The main topic of this thesis is improved understanding of site preference and mutual interactions of deuterium (D) atoms in selected metallic metal deuterides. The work was partly motivated by reports of abnormally short D-D distances in RENiInD1.33 compounds (RE = rear-earth element; D-D Υ square root 1.6 Aa) which show that the so-called Switendick criterion that demands a D-D separation of at least 2 Aa, is not a universal rule. The work is experimental and heavily based on scattering measurements using x-rays (lab and synchrotron) and neutrons. In order to enhance data quality, deuterium is almost exclusively used instead of natural hydrogen in sample preparations. The data-analyses are in some cases taken beyond ''conventional'' analysis of the Bragg scattering, as the diffuse scattering contains important information on D-D distances in disordered deuterides (Paper 3 and 4). A considerable part of this work is devoted to determination of the crystal structure of saturated Zr2Ni deuteride, Zr2NiD-4.8. The structure remained unsolved when only a few months remained of the scholarship. The route to the correct structure was found in the last moment. In Chapter II this winding road towards the structure determination is described; an interesting exercise in how to cope with triclinic superstructures of metal hydrides. The solution emerged by combining data from synchrotron radiation powder x-ray diffraction (SR-PXD), powder neutron diffraction (PND) and electron diffraction (ED). The triclinic crystal structure, described in space group P1 , is fully ordered with composition Zr4Ni2D9 (Zr2NiD4.5). The unit cell is doubled as compared to lower Zr2Ni deuterides due to a deuterium superstructure: asuper = a, bsuper = b - c, csuper = b + c. The deviation from higher symmetry is very small. The metal lattice is pseudo-I-centred tetragonal and the deuterium lattice is pseudo-C-centred monoclinic. The deuterium site preference in Zr2Ni deuterides at 1 bar D2 and

  8. Simultaneous 10 Gbps data and polarization-based pulse-per-second clock transmission using a single VCSEL for high-speed optical fibre access networks

    Science.gov (United States)

    Isoe, G. M.; Wassin, S.; Gamatham, R. R. G.; Leitch, A. W. R.; Gibbon, T. B.

    2017-01-01

    Access networks based on vertical cavity surface emitting laser (VCSEL) transmitters offer alternative solution in delivering different high bandwidth, cost effective services to the customer premises. Clock and reference frequency distribution is critical for applications such as Coordinated Universal Time (UTC), GPS, banking and big data science projects. Simultaneous distribution of both data and timing signals over shared infrastructure is thus desirable. In this paper, we propose and experimentally demonstrate a novel, cost-effective technique for multi-signal modulation on a single VCSEL transmitter. Two signal types, an intensity modulated 10 Gbps data signal and a polarization-based pulse per second (PPS) clock signal are directly modulated onto a single VCSEL carrier at 1310 nm. Spectral efficiency is maximized by exploiting inherent orthogonal polarization switching of the VCSEL with changing bias in transmission of the PPS signal. A 10 Gbps VCSEL transmission with PPS over 11 km of G.652 fibre introduced a transmission penalty of 0.52 dB. The contribution of PPS to this penalty was found to be 0.08 dB.

  9. A model of Piron's preparation-question structures in Ludwig's selection structures

    Science.gov (United States)

    Cattaneo, Gianpiero; Nisticò, Giuseppe

    1993-03-01

    We give a model of the basic Jauch-Piron (JP) approach to quantum physics, i.e., of “preparation-question structure” (with four basic axioms and without axioms C, P, A), in terms of Ludwig's “selection structure”; in the latter structure the primitive notion of “individual sample” of a physical entity is formally described (without making reference to any probability concept). Once we interpret Piron's concept of “question” in Ludwig's context of a selection structure, we find that there is no difficulty in formalizing notions such as “performable together questions”; moreover, results such as “ α ˜˜= α” or “( αδ Β)˜= α ˜▽ Β˜” can be formally proved. We develop the theory along the lines of the JP approach; the set of JP propositions is derived and it turns out to be a complete lattice, as happens in Piron's theory, but with a different physical interpretation of the lattice operations. Finally, we study some connections between the standard Ludwig foundation and our approach.

  10. Interface Pattern Selection Criterion for Cellular Structures in Directional Solidification

    Science.gov (United States)

    Trivedi, R.; Tewari, S. N.; Kurtze, D.

    1999-01-01

    The aim of this investigation is to establish key scientific concepts that govern the selection of cellular and dendritic patterns during the directional solidification of alloys. We shall first address scientific concepts that are crucial in the selection of interface patterns. Next, the results of ground-based experimental studies in the Al-4.0 wt % Cu system will be described. Both experimental studies and theoretical calculations will be presented to establish the need for microgravity experiments.

  11. Ultrahigh speed endoscopic swept source optical coherence tomography using a VCSEL light source and micromotor catheter

    Science.gov (United States)

    Tsai, Tsung-Han; Ahsen, Osman O.; Lee, Hsiang-Chieh; Liang, Kaicheng; Giacomelli, Michael G.; Potsaid, Benjamin M.; Tao, Yuankai K.; Jayaraman, Vijaysekhar; Kraus, Martin F.; Hornegger, Joachim; Figueiredo, Marisa; Huang, Qin; Mashimo, Hiroshi; Cable, Alex E.; Fujimoto, James G.

    2014-03-01

    We developed an ultrahigh speed endoscopic swept source optical coherence tomography (OCT) system for clinical gastroenterology using a vertical-cavity surface-emitting laser (VCSEL) and micromotor based imaging catheter, which provided an imaging speed of 600 kHz axial scan rate and 8 μm axial resolution in tissue. The micromotor catheter was 3.2 mm in diameter and could be introduced through the 3.7 mm accessory port of an endoscope. Imaging was performed at 400 frames per second with an 8 μm spot size using a pullback to generate volumetric data over 16 mm with a pixel spacing of 5 μm in the longitudinal direction. Three-dimensional OCT (3D-OCT) imaging was performed in patients with a cross section of pathologies undergoing standard upper and lower endoscopy at the Veterans Affairs Boston Healthcare System (VABHS). Patients with Barrett's esophagus, dysplasia, and inflammatory bowel disease were imaged. The use of distally actuated imaging catheters allowed OCT imaging with more flexibility such as volumetric imaging in the terminal ileum and the assessment of the hiatal hernia using retroflex imaging. The high rotational stability of the micromotor enabled 3D volumetric imaging with micron scale volumetric accuracy for both en face and cross-sectional imaging. The ability to perform 3D OCT imaging in the GI tract with microscopic accuracy should enable a wide range of studies to investigate the ability of OCT to detect pathology as well as assess treatment response.

  12. Oxide-confined 2D VCSEL arrays for high-density inter/intra-chip interconnects

    Science.gov (United States)

    King, Roger; Michalzik, Rainer; Jung, Christian; Grabherr, Martin; Eberhard, Franz; Jaeger, Roland; Schnitzer, Peter; Ebeling, Karl J.

    1998-04-01

    We have designed and fabricated 4 X 8 vertical-cavity surface-emitting laser (VCSEL) arrays intended to be used as transmitters in short-distance parallel optical interconnects. In order to meet the requirements of 2D, high-speed optical links, each of the 32 laser diodes is supplied with two individual top contacts. The metallization scheme allows flip-chip mounting of the array modules junction-side down on silicon complementary metal oxide semiconductor (CMOS) chips. The optical and electrical characteristics across the arrays with device pitch of 250 micrometers are quite homogeneous. Arrays with 3 micrometers , 6 micrometers and 10 micrometers active diameter lasers have been investigated. The small devices show threshold currents of 600 (mu) A, single-mode output powers as high as 3 mW and maximum wavelength deviations of only 3 nm. The driving characteristics of all arrays are fully compatible to advanced 3.3 V CMOS technology. Using these arrays, we have measured small-signal modulation bandwidths exceeding 10 GHz and transmitted pseudo random data at 8 Gbit/s channel over 500 m graded index multimode fiber. This corresponds to a data transmission rate of 256 Gbit/s per array of 1 X 2 mm2 footprint area.

  13. Volumetric cutaneous microangiography of human skin in vivo by VCSEL swept-source optical coherence tomography

    Energy Technology Data Exchange (ETDEWEB)

    Woo June Choi; Wang, R K [University of Washington, Department of Bioengineering, Seattle, Washington 98195 (United States)

    2014-08-31

    We demonstrate volumetric cutaneous microangiography of the human skin in vivo that utilises 1.3-μm high-speed sweptsource optical coherence tomography (SS-OCT). The swept source is based on a micro-electro-mechanical (MEMS)-tunable vertical cavity surface emission laser (VCSEL) that is advantageous in terms of long coherence length over 50 mm and 100 nm spectral bandwidth, which enables the visualisation of microstructures within a few mm from the skin surface. We show that the skin microvasculature can be delineated in 3D SS-OCT images using ultrahigh-sensitive optical microangiography (UHS-OMAG) with a correlation mapping mask, providing a contrast enhanced blood perfusion map with capillary flow sensitivity. 3D microangiograms of a healthy human finger are shown with distinct cutaneous vessel architectures from different dermal layers and even within hypodermis. These findings suggest that the OCT microangiography could be a beneficial biomedical assay to assess cutaneous vascular functions in clinic. (laser biophotonics)

  14. Volumetric cutaneous microangiography of human skin in vivo by VCSEL swept-source optical coherence tomography

    International Nuclear Information System (INIS)

    Woo June Choi; Wang, R K

    2014-01-01

    We demonstrate volumetric cutaneous microangiography of the human skin in vivo that utilises 1.3-μm high-speed sweptsource optical coherence tomography (SS-OCT). The swept source is based on a micro-electro-mechanical (MEMS)-tunable vertical cavity surface emission laser (VCSEL) that is advantageous in terms of long coherence length over 50 mm and 100 nm spectral bandwidth, which enables the visualisation of microstructures within a few mm from the skin surface. We show that the skin microvasculature can be delineated in 3D SS-OCT images using ultrahigh-sensitive optical microangiography (UHS-OMAG) with a correlation mapping mask, providing a contrast enhanced blood perfusion map with capillary flow sensitivity. 3D microangiograms of a healthy human finger are shown with distinct cutaneous vessel architectures from different dermal layers and even within hypodermis. These findings suggest that the OCT microangiography could be a beneficial biomedical assay to assess cutaneous vascular functions in clinic. (laser biophotonics)

  15. VCSEL Transmission at 10 Gb/s for 20 km Single Mode Fiber WDM-PON without Dispersion Compensation or Injection Locking

    DEFF Research Database (Denmark)

    Gibbon, Timothy Braidwood; Prince, Kamau; Pham, Tien Thang

    2011-01-01

    how off-center wavelength filtering of the VCSEL spectrum at an array waveguide grating can be used to mitigate the effect of chirp and the dispersion penalty. Transmission at 10Gb/s VCSEL over 23.6 km of single mode fiber is experimentally demonstrated, with a dispersion penalty of only 2.9 d......B. Simulated results are also presented which show that off-center wavelength filtering can extend the 10 Gb/s network reach from 11.7 km to 25.8 km for a 4 dB dispersion penalty. This allows for cheap and simple dispersion mitigation in next generation VCSEL based optical access networks....

  16. Comparison of 850-nm and 1550-nm VCSELs for low-cost short-reach IM/DD and OFDM SMF/MMF links

    DEFF Research Database (Denmark)

    Karinou, Fotini; Deng, Lei; Rodes Lopez, Roberto

    2013-01-01

    In this paper, we experimentally compare the suitability of two VCSEL designs of different wavelength and technology as inexpensive, off-the-shelf transmitter components to enable low-cost and energy-efficient optical interconnects employing conventional (NRZ IM/DD) and advanced (OFDM) modulation....... In particular, we assess the performance of a multimode (MM) 850-nm and a single-mode (SM) 1550-nm VCSEL over 100 m/1 km of 50.7-μm diameter OM-4 MMF links and 100 m/5 km SMF links. OFDM-QPSK is investigated in order to substitute IM/DD in order to increase the capacity in the aforementioned VCSEL-based, MMF...

  17. Protein structure and ionic selectivity in calcium channels: Selectivity filter size, not shape, matters

    OpenAIRE

    Malasics, Attila; Gillespie, Dirk; Nonner, Wolfgang; Henderson, Douglas; Eisenberg, Bob; Boda, Dezső

    2009-01-01

    Calcium channels have highly charged selectivity filters (4 COO− groups) that attract cations in to balance this charge and minimize free energy, forcing the cations (Na+ and Ca2+) to compete for space in the filter. A reduced model was developed to better understand the mechanism of ion selectivity in calcium channels. The charge/space competition (CSC) mechanism implies that Ca2+ is more efficient in balancing the charge of the filter because it provides twice the charge as Na+ while occupy...

  18. Unusual lipid structures selectively reduce the toxicity of amphotericin B

    International Nuclear Information System (INIS)

    Janoff, A.S.; Boni, L.T.; Popescu, M.C.

    1988-01-01

    Ribbon-like structures result when amphotericin B interacts with lipid in an aqueous environment. At high ratios of amphotericin to lipid these structures, which are lipid-stabilized amphotericin aggregates, become prevalent resulting in a dramatic attenuation of amphotericin-mediated mammalian cell, but not fungal cell, toxicity. Studies utilizing freeze-etch electron microscopy, differential scanning calorimetry, 31 P NMR, x-ray diffraction, and optical spectroscopy revealed that this toxicity attenuation is related to the macromolecular structure of the complexes in a definable fashion. It is likely that amphotericin in this specific form will have a much improved therapeutic utility

  19. Protein structure and ionic selectivity in calcium channels: selectivity filter size, not shape, matters.

    Science.gov (United States)

    Malasics, Attila; Gillespie, Dirk; Nonner, Wolfgang; Henderson, Douglas; Eisenberg, Bob; Boda, Dezso

    2009-12-01

    Calcium channels have highly charged selectivity filters (4 COO(-) groups) that attract cations in to balance this charge and minimize free energy, forcing the cations (Na(+) and Ca(2+)) to compete for space in the filter. A reduced model was developed to better understand the mechanism of ion selectivity in calcium channels. The charge/space competition (CSC) mechanism implies that Ca(2+) is more efficient in balancing the charge of the filter because it provides twice the charge as Na(+) while occupying the same space. The CSC mechanism further implies that the main determinant of Ca(2+) versus Na(+) selectivity is the density of charged particles in the selectivity filter, i.e., the volume of the filter (after fixing the number of charged groups in the filter). In this paper we test this hypothesis by changing filter length and/or radius (shape) of the cylindrical selectivity filter of our reduced model. We show that varying volume and shape together has substantially stronger effects than varying shape alone with volume fixed. Our simulations show the importance of depletion zones of ions in determining channel conductance calculated with the integrated Nernst-Planck equation. We show that confining the protein side chains with soft or hard walls does not influence selectivity.

  20. Evaluation Problem versus Selection Problem in Organizational Structures

    NARCIS (Netherlands)

    S.S. Ficco (Stefano); V.A. Karamychev (Vladimir)

    2005-01-01

    textabstractWe consider a hierarchical organization with two fully rational agents. The goal of the organization is that of selecting the best alternative out of several available, and agents are heterogenous in the accuracy with which they screen the alternatives. We show that, if internal

  1. Capacity upgrade in short-reach optical fibre networks: simultaneous 4-PAM 20 Gbps data and polarization-modulated PPS clock signal using a single VCSEL carrier

    Science.gov (United States)

    Isoe, G. M.; Wassin, S.; Gamatham, R. R. G.; Leitch, A. W. R.; Gibbon, T. B.

    2017-11-01

    In this work, a four-level pulse amplitude modulation (4-PAM) format with a polarization-modulated pulse per second (PPS) clock signal using a single vertical cavity surface emitting laser (VCSEL) carrier is for the first time experimentally demonstrated. We propose uncomplex alternative technique for increasing capacity and flexibility in short-reach optical communication links through multi-signal modulation onto a single VCSEL carrier. A 20 Gbps 4-PAM data signal is directly modulated onto a single mode 10 GHz bandwidth VCSEL carrier at 1310 nm, therefore, doubling the network bit rate. Carrier spectral efficiency is further maximized by exploiting the inherent orthogonal polarization switching of the VCSEL carrier with changing bias in transmission of a PPS clock signal. We, therefore, simultaneously transmit a 20 Gbps 4-PAM data signal and a polarization-based PPS clock signal using a single VCSEL carrier. It is the first time a signal VCSEL carrier is reported to simultaneously transmit a directly modulated 20 Gbps 4-PAM data signal and a polarization-based PPS clock signal. We further demonstrate on the design of a software-defined digital signal processing (DSP)-assisted receiver as an alternative to costly receiver hardware. Experimental results show that a 3.21 km fibre transmission with simultaneous 20 Gbps 4-PAM data signal and polarization-based PPS clock signal introduced a penalty of 3.76 dB. The contribution of polarization-based PPS clock signal to this penalty was found out to be 0.41 dB. Simultaneous distribution of data and timing clock signals over shared network infrastructure significantly increases the aggregated data rate at different optical network units (ONUs), without costly investment.

  2. Probabilistic structural analysis methods for select space propulsion system components

    Science.gov (United States)

    Millwater, H. R.; Cruse, T. A.

    1989-01-01

    The Probabilistic Structural Analysis Methods (PSAM) project developed at the Southwest Research Institute integrates state-of-the-art structural analysis techniques with probability theory for the design and analysis of complex large-scale engineering structures. An advanced efficient software system (NESSUS) capable of performing complex probabilistic analysis has been developed. NESSUS contains a number of software components to perform probabilistic analysis of structures. These components include: an expert system, a probabilistic finite element code, a probabilistic boundary element code and a fast probability integrator. The NESSUS software system is shown. An expert system is included to capture and utilize PSAM knowledge and experience. NESSUS/EXPERT is an interactive menu-driven expert system that provides information to assist in the use of the probabilistic finite element code NESSUS/FEM and the fast probability integrator (FPI). The expert system menu structure is summarized. The NESSUS system contains a state-of-the-art nonlinear probabilistic finite element code, NESSUS/FEM, to determine the structural response and sensitivities. A broad range of analysis capabilities and an extensive element library is present.

  3. Quad 14Gbps L-Band VCSEL-based System for WDM Migration of 4-lanes 56 Gbps Optical Data Links

    DEFF Research Database (Denmark)

    Estaran Tolosa, Jose Manuel; Rodes Lopez, Roberto; Pham, Tien Thang

    2012-01-01

    We report on migrating multiple lane link into a single WDM L-band VCSEL-based system. Experimental validation successfully achieves 10 km of SMF reach with 4x14Gbps and less than 0.5dB inter-channel crosstalk penalty.......We report on migrating multiple lane link into a single WDM L-band VCSEL-based system. Experimental validation successfully achieves 10 km of SMF reach with 4x14Gbps and less than 0.5dB inter-channel crosstalk penalty....

  4. 24-Dimensional Modulation Formats for 100 Gbit/s IM-DD Transmission Systems Using 850 nm Single-Mode VCSEL

    DEFF Research Database (Denmark)

    Lu, Xiaofeng; Lyubopytov, Vladimir; Tafur Monroy, Idelfonso

    2017-01-01

    Twenty-four dimensional modulation format with 2 bit/symbol spectrum efficiency is proposed and investigated in an up to 100 Gbit/s VCSEL-based IM-DD transmission system with respect to the channel bandwidth and the power budget.......Twenty-four dimensional modulation format with 2 bit/symbol spectrum efficiency is proposed and investigated in an up to 100 Gbit/s VCSEL-based IM-DD transmission system with respect to the channel bandwidth and the power budget....

  5. IM/DD vs. 4-PAM Using a 1550-nm VCSEL over Short-Range SMF/MMF Links for Optical Interconnects

    DEFF Research Database (Denmark)

    Karinou, Fotini; Rodes Lopez, Roberto; Prince, Kamau

    2013-01-01

    We experimentally compare the performance of 10.9-Gb/s IM/DD and 5-GBd 4-PAM modulation formats over 5-km SMF and 1-km MMF links, employing a commercially-available 1550-nm VCSEL as an enabling technology for use in optical interconnects.......We experimentally compare the performance of 10.9-Gb/s IM/DD and 5-GBd 4-PAM modulation formats over 5-km SMF and 1-km MMF links, employing a commercially-available 1550-nm VCSEL as an enabling technology for use in optical interconnects....

  6. Radiators in hydronic heating installations structure, selection and thermal characteristics

    CERN Document Server

    Muniak, Damian Piotr

    2017-01-01

    This book addresses key design and computational issues related to radiators in hydronic heating installations. A historical outline is included to highlight the evolution of radiators and heating technologies. Further, the book includes a chapter on thermal comfort, which is the decisive factor in selecting the ideal heating system and radiator type. The majority of the book is devoted to an extensive discussion of the types and kinds of radiators currently in use, and to identifying the reasons for the remarkable diversity of design solutions. The differences between the solutions are also addressed, both in terms of the effects of operation and of the thermal comfort that needs to be ensured. The book then compares the advantages and disadvantages of each solution, as well as its potential applications. A detailed discussion, supported by an extensive theoretical and mathematical analysis, is presented of the computational relations that are used in selecting the radiator type. The dynamics of radiator hea...

  7. Pelamis WEC - main body structural design and materials selection

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, C.

    2003-07-01

    This report summarises the results of a study evaluating the potential use of rolled steel, glass reinforced plastic, wood-epoxy laminate, and different forms of concrete as primary structural materials for the Pelamis Wave Energy Converter (WEC) as part of a strategy to refine the design by highlighting cost savings for long-term manufacture. Details are given of the drawing up of a load spectrum in order to assess the candidate structures, the choice of glass reinforced plastic, concrete, and steel for further evaluation based on preliminary screening, the assessment of the material requirements for each candidate structure, and cost estimates. The advantages of the use of concrete are discussed and recommendations are presented.

  8. Optical coupling structure made by imprinting between single-mode polymer waveguide and embedded VCSEL

    NARCIS (Netherlands)

    Karppinen, M.; Salminen, N.; Korhonen, T.; Alajoki, T.; Petäjä, J.; Bosman, E.; Steenberge, G. van; Justice, J.; Khan, U.; Corbett, B.; Boersma, A.

    2015-01-01

    Polymer-based integrated optics is attractive for inter-chip optical interconnection applications, for instance, for coupling photonic devices to fibers in high density packaging. In such a hybrid integration scheme, a key challenge is to achieve efficient optical coupling between the photonic chips

  9. Changes in population structures of the major species in selected ...

    African Journals Online (AJOL)

    The study was carried out in six satellite lakes by making investigations on fish collected from experimental and artisanal fisheries. The fishes were analysed for length frequencies, weight and numbers caught to determine the population structure of the fishes. Indiscriminate fishing by deploying illegal gears and increased ...

  10. The influence of phase transfer catalyst structure on reaction selectivity

    International Nuclear Information System (INIS)

    Demlov, Eh.V.

    1995-01-01

    A concise review is given of systematic studies which are concerned with the tuning of regio, frequentio-, chemo-, and diastereoselectivity by the structure or type of phase transfer catalyst. Use of MEI as an alkylating agent is described. Refs. 36, figs. 11

  11. Performance analysis of communication links based on VCSEL and silicon photonics technology for high-capacity data-intensive scenario.

    Science.gov (United States)

    Boletti, A; Boffi, P; Martelli, P; Ferrario, M; Martinelli, M

    2015-01-26

    To face the increased demand for bandwidth, cost-effectiveness and simplicity of future Ethernet data communications, a comparison between two different solutions based on directly-modulated VCSEL sources and Silicon Photonics technologies is carried out. Also by exploiting 4-PAM modulation, the transmission of 50-Gb/s and beyond capacity per channel is analyzed by means of BER performance. Applications for optical backplane, very short reach and in case of client-optics networks and intra and inter massive data centers communications (up to 10 km) are taken into account. A comparative analysis based on the power consumption is also proposed.

  12. Figure-ground mechanisms provide structure for selective attention.

    Science.gov (United States)

    Qiu, Fangtu T; Sugihara, Tadashi; von der Heydt, Rüdiger

    2007-11-01

    Attention depends on figure-ground organization: figures draw attention, whereas shapes of the ground tend to be ignored. Recent research has revealed mechanisms for figure-ground organization in the visual cortex, but how these mechanisms relate to the attention process remains unclear. Here we show that the influences of figure-ground organization and volitional (top-down) attention converge in single neurons of area V2 in Macaca mulatta. Although we found assignment of border ownership for attended and for ignored figures, attentional modulation was stronger when the attended figure was located on the neuron's preferred side of border ownership. When the border between two overlapping figures was placed in the receptive field, responses depended on the side of attention, and enhancement was generally found on the neuron's preferred side of border ownership. This correlation suggests that the neural network that creates figure-ground organization also provides the interface for the top-down selection process.

  13. Reliability of ultrasound for measurement of selected foot structures.

    Science.gov (United States)

    Crofts, G; Angin, S; Mickle, K J; Hill, S; Nester, C J

    2014-01-01

    Understanding the relationship between the lower leg muscles, foot structures and function is essential to explain how disease or injury may relate to changes in foot function and clinical pathology. The aim of this study was to investigate the inter-operator reliability of an ultrasound protocol to quantify features of: rear, mid and forefoot sections of the plantar fascia (PF); flexor hallucis brevis (FHB); flexor digitorum brevis (FDB); abductor hallucis (AbH); flexor digitorum longus (FDL); flexor hallucis longus (FHL); tibialis anterior (TA); and peroneus longus and brevis (PER). A sample of 6 females and 4 males (mean age 29.1 ± 7.2 years, mean BMI 25.5 ± 4.8) was recruited from a university student and staff population. Scans were obtained using a portable Venue 40 musculoskeletal ultrasound system (GE Healthcare UK) with a 5-13 MHz wideband linear array probe with a 12.7 mm × 47.1mm footprint by two operators in the same scanning session. Intraclass Correlation Coefficients (ICC) values for muscle thickness (ICC range 0.90-0.97), plantar fascia thickness (ICC range 0.94-0.98) and cross sectional muscle measurements (ICC range 0.91-0.98) revealed excellent inter-operator reliability. The limits of agreement, relative to structure size, ranged from 9.0% to 17.5% for muscle thickness, 11.0-18.0% for plantar fascia, and 11.0-26.0% for cross sectional area measurements. The ultrasound protocol implemented in this work has been shown to be reliable. It therefore offers the opportunity to quantify the structures concerned and better understand their contributions to foot function. Crown Copyright © 2013. Published by Elsevier B.V. All rights reserved.

  14. Selected Aspects of Computer Modeling of Reinforced Concrete Structures

    Directory of Open Access Journals (Sweden)

    Szczecina M.

    2016-03-01

    Full Text Available The paper presents some important aspects concerning material constants of concrete and stages of modeling of reinforced concrete structures. The problems taken into account are: a choice of proper material model for concrete, establishing of compressive and tensile behavior of concrete and establishing the values of dilation angle, fracture energy and relaxation time for concrete. Proper values of material constants are fixed in simple compression and tension tests. The effectiveness and correctness of applied model is checked on the example of reinforced concrete frame corners under opening bending moment. Calculations are performed in Abaqus software using Concrete Damaged Plasticity model of concrete.

  15. Coexistence of structured populations with size-based prey selection

    DEFF Research Database (Denmark)

    Hartvig, Martin; Andersen, Ken Haste

    2013-01-01

    Abstract Species with a large adult-offspring size ratio and a preferred predator–prey mass ratio undergo ontogenetic trophic niche shift(s) throughout life. Trophic interactions between such species vary throughout life, resulting in different species-level interaction motifs depending on the ma......Abstract Species with a large adult-offspring size ratio and a preferred predator–prey mass ratio undergo ontogenetic trophic niche shift(s) throughout life. Trophic interactions between such species vary throughout life, resulting in different species-level interaction motifs depending...... on the maximum adult sizes and population size distributions. We explore the assembly and potential for coexistence of small communities where all species experience ontogenetic trophic niche shifts. The life-history of each species is described by a physiologically structured model and species identity...... there is a large scope for coexistence of two species, the scope for coexistence of three species is limited and we conclude that further trait differentiation is required for coexistence of more species-rich size-structured communities....

  16. [Incentive for Regional Risk Selection in the German Risk Structure Compensation Scheme].

    Science.gov (United States)

    Wende, Danny

    2017-10-01

    The introduction of the new law GKV-FQWG strengthens the competition between statutory health insurance. If incentives for risk selection exist, they may force a battle for cheap customers. This study aims to document and discuss incentives for regional risk selection in the German risk structure compensation scheme. Identify regional autocorrelation with Moran's l on financial parameters of the risk structure compensation schema. Incentives for regional risk selection do indeed exist. The risk structure compensation schema reduces 91% of the effect and helps to reduce risk selection. Nevertheless, a connection between regional situation and competition could be shown (correlation: 69.5%). Only the integration of regional control variables into the risk compensation eliminates regional autocorrelation. The actual risk structure compensation is leading to regional inequalities and as a consequence to risk selection and distortion in competition. © Georg Thieme Verlag KG Stuttgart · New York.

  17. Selected Aspects of Agro-structural Change within the Alps

    Directory of Open Access Journals (Sweden)

    Thomas Streifeneder

    2009-07-01

    Full Text Available La région couverte par la Convention alpine a connu un recul important des exploitations agricoles (– 40 % entre 1980 et 2000. Des régions stables (Autriche, Suisse côtoient des régions profondément transformées (Italie, Slovénie. Les modifications agrostructurelles ont conduit à des bouleversements majeurs dans les structures de fonctionnement (agrandissement des exploitations, abandon de surface agricole utile, partages diversifiés des types socio-économiques d’exploitations. Cela résulte de divers facteurs, qu’ils soient culturels (l’attachement aux traditions agricoles, l’identification de la société au monde agricole, politico-agricoles (Politique Agricole Commune, OMC ou économiques (opportunités de revenus non-agricoles et fonctionnels (taille des exploitations. Au-delà des différenciations nationales et régionales majeures au sein de l’arc alpin (abandon d’exploitations modéré à fort, les exploitations agricoles affrontent les mêmes enjeux en ce qui concerne les transformations des structures agricoles (ex : abandon d’exploitation et augmentation de la taille des exploitations restantes. En comparaison avec la moyenne à l’échelle alpine de l’évolution du nombre d’exploitations et des surfaces agricoles utiles (1980-2000, on peut observer des tendances modérées (Autriche/Suisse/Allemagne, dynamiques (Italie/Slovénie ou non corrélées (France.The Alpine region registered a substantial abandonment of farms (-40% between 1980 and 2000. Both Alpine regions with a relatively stable situation (AT, CH and regions with significant agricultural changes (IT, SI exist next to each other. The agro-structural change has led to profound changes in operational structures (enlargement of farms, abandonment of utilised agricultural areas, varying shares of socio-economic farm types. This resulted from various cultural (e.g. relatedness to agricultural traditions, identification of the society with

  18. Selective visualization of gene structure with ultraviolet light

    International Nuclear Information System (INIS)

    Wang, Z.; Becker, M.M.

    1988-01-01

    The ability of the ultraviolet (UV) footprinting technique to detect chromatin has been investigated in vitro. Two basic types of chromatin, a phased nucleosome and a phased nucleosome containing a phased H1 protein, have been reconstituted onto a cloned 5S ribosomal RNA gene from sea urchin. The histone-DNA interactions in each complex have been probed with exonuclease III, DNase I, dimethyl sulfate, and UV light. Whereas DNase I and exonuclease III readily detect interactions between histones and DNA, UV light and dimethyl sulfate do not. In contrast to histone-DNA interactions, we demonstrate that intimate sequence-specific contacts between the same sea urchin 5S DNA and the Xenopus laevis transcription factor IIIA (TFIIIA) are readily detected with UV light. Since the sensitivity of UV light for TFIIIA contacts is similar to its sensitivity for other regulatory protein-DNA contacts, these studies demonstrate the feasibility of using UV light to selectively visualize regulatory protein-DNA interactions in vivo with little or no interference from histone-DNA interactions

  19. Considering Future Potential Regarding Structural Diversity in Selection of Forest Reserves.

    Directory of Open Access Journals (Sweden)

    Johanna Lundström

    Full Text Available A rich structural diversity in forests promotes biodiversity. Forests are dynamic and therefore it is crucial to consider future structural potential when selecting reserves, to make robust conservation decisions. We analyzed forests in boreal Sweden based on 17,599 National Forest Inventory (NFI plots with the main aim to understand how effectiveness of reserves depends on the time dimension in the selection process, specifically by considering future structural diversity. In the study both the economic value and future values of 15 structural variables were simulated during a 100 year period. To get a net present structural value (NPSV, a single value covering both current and future values, we used four discounting alternatives: (1 only considering present values, (2 giving equal importance to values in each of the 100 years within the planning horizon, (3 applying an annual discount rate considering the risk that values could be lost, and (4 only considering the values in year 100. The four alternatives were evaluated in a reserve selection model under budget-constrained and area-constrained selections. When selecting young forests higher structural richness could be reached at a quarter of the cost over almost twice the area in a budget-constrained selection compared to an area-constrained selection. Our results point to the importance of considering future structural diversity in the selection of forest reserves and not as is done currently to base the selection on existing values. Targeting future values increases structural diversity and implies a relatively lower cost. Further, our results show that a re-orientation from old to young forests would imply savings while offering a more extensive reserve network with high structural qualities in the future. However, caution must be raised against a drastic reorientation of the current old-forest strategy since remnants of ancient forests will need to be prioritized due to their role for

  20. Structure-based prediction of subtype selectivity of histamine H3 receptor selective antagonists in clinical trials.

    Science.gov (United States)

    Kim, Soo-Kyung; Fristrup, Peter; Abrol, Ravinder; Goddard, William A

    2011-12-27

    Histamine receptors (HRs) are excellent drug targets for the treatment of diseases, such as schizophrenia, psychosis, depression, migraine, allergies, asthma, ulcers, and hypertension. Among them, the human H(3) histamine receptor (hH(3)HR) antagonists have been proposed for specific therapeutic applications, including treatment of Alzheimer's disease, attention deficit hyperactivity disorder (ADHD), epilepsy, and obesity. However, many of these drug candidates cause undesired side effects through the cross-reactivity with other histamine receptor subtypes. In order to develop improved selectivity and activity for such treatments, it would be useful to have the three-dimensional structures for all four HRs. We report here the predicted structures of four HR subtypes (H(1), H(2), H(3), and H(4)) using the GEnSeMBLE (GPCR ensemble of structures in membrane bilayer environment) Monte Carlo protocol, sampling ∼35 million combinations of helix packings to predict the 10 most stable packings for each of the four subtypes. Then we used these 10 best protein structures with the DarwinDock Monte Carlo protocol to sample ∼50 000 × 10(20) poses to predict the optimum ligand-protein structures for various agonists and antagonists. We find that E206(5.46) contributes most in binding H(3) selective agonists (5, 6, 7) in agreement with experimental mutation studies. We also find that conserved E5.46/S5.43 in both of hH(3)HR and hH(4)HR are involved in H(3)/ H(4) subtype selectivity. In addition, we find that M378(6.55) in hH(3)HR provides additional hydrophobic interactions different from hH(4)HR (the corresponding amino acid of T323(6.55) in hH(4)HR) to provide additional subtype bias. From these studies, we developed a pharmacophore model based on our predictions for known hH(3)HR selective antagonists in clinical study [ABT-239 1, GSK-189,254 2, PF-3654746 3, and BF2.649 (tiprolisant) 4] that suggests critical selectivity directing elements are: the basic proton

  1. Diel habitat selection of largemouth bass following woody structure installation in Table Rock Lake, Missouri

    Science.gov (United States)

    Harris, J.M.; Paukert, Craig P.; Bush, S.C.; Allen, M.J.; Siepker, Michael

    2018-01-01

    Largemouth bass Micropterus salmoides (Lacepède) use of installed habitat structure was evaluated in a large Midwestern USA reservoir to determine whether or not these structures were used in similar proportion to natural habitats. Seventy largemouth bass (>380 mm total length) were surgically implanted with radio transmitters and a subset was relocated monthly during day and night for one year. The top habitat selection models (based on Akaike's information criterion) suggest largemouth bass select 2–4 m depths during night and 4–7 m during day, whereas littoral structure selection was similar across diel periods. Largemouth bass selected boat docks at twice the rate of other structures. Installed woody structure was selected at similar rates to naturally occurring complex woody structure, whereas both were selected at a higher rate than simple woody structure. The results suggest the addition of woody structure may concentrate largemouth bass and mitigate the loss of woody habitat in a large reservoir.

  2. Time skewing and amplitude nonlinearity mitigation by feedback equalization for 56 Gbps VCSEL-based PAM-4 links

    Science.gov (United States)

    You, Yue; Zhang, Wenjia; Sun, Lin; Du, Jiangbing; Liang, Chenyu; Yang, Fan; He, Zuyuan

    2018-03-01

    The vertical cavity surface emitting laser (VCSEL)-based multimode optical transceivers enabled by pulse amplitude modulation (PAM)-4 will be commercialized in near future to meet the 400-Gbps standard short reach optical interconnects. It is still challenging to achieve over 56/112-Gbps with the multilevel signaling as the multimode property of the device and link would introduce the nonlinear temporal response for the different levels. In this work, we scrutinize the distortions that relates to the multilevel feature of PAM-4 modulation, and propose an effective feedback equalization scheme for 56-Gbps VCSEL-based PAM-4 optical interconnects system to mitigate the distortions caused by eye timing-skew and nonlinear power-dependent noise. Level redistribution at Tx side is theoretically modeled and constructed to achieve equivalent symbol error ratios (SERs) of four levels and improved BER performance. The cause of the eye skewing and the mitigation approach are also simulated at 100-Gbps and experimentally investigated at 56-Gbps. The results indicate more than 2-dB power penalty improvement has been achieved by using such a distortion aware equalizer.

  3. 56 Gb/s DMT transmission with VCSELs in 1.5 um wavelength range over up to 12 km for DWDM intra-data center connects

    DEFF Research Database (Denmark)

    Dochhan, Annika; Eiselt, Nicklas; Hohenleitner, Robert

    2016-01-01

    We demonstrate up to 12 km, 56 Gb/s DMT transmission using high-speed VCSELs in the 1.5 um wavelength range for future 400Gb/s intra-data center connects, enabled by vestigial sideband filtering of the transmit signal....

  4. Laser self-mixing interferometry in VCSELs - an ultra-compact and massproduceable deflection detection system for nanomechanical polymer cantilever sensors

    DEFF Research Database (Denmark)

    Larsson, David; Yvind, Kresten; Hvam, Jørn Märcher

    2008-01-01

    We have realised an ultra-compact deflection detection system based on laser self-mixing interferometry in a Vertical-Cavity Surface-Emitting Laser (VCSEL). The system can be used together with polymer nanomechanical cantilevers to form chemical sensors capable of detecting less than 1nm deflection....

  5. Quad 14 Gbps L-band VCSEL-based system for WDM migration of 4-lanes 56 Gbps optical data links

    DEFF Research Database (Denmark)

    Estaran Tolosa, Jose Manuel; Rodes Lopez, Roberto; Pham, Tien Thang

    2012-01-01

    We report on migrating multiple-lane link into an L-band VCSEL-based WDM system. Experimental validation achieves successful transmission over 10 km of SMF at 4x14Gbps. Inter-channel crosstalk penalty is observed to be less than 0.5 dB and a transmission penalty around 1 dB. The power budget margin...

  6. Comparative Structural Analysis of ERa and ERb Bound to Selective Estrogen Agonists and Antagonists

    National Research Council Canada - National Science Library

    Greene, Geoffrey

    2001-01-01

    ...) complexed with receptor-selective estrogens and antiestrogens (SERMs) The crystallographic structures of ERalpha and ERbeta ligand binding domains complexed with cis-R,R-diethyl-tetrahydrochrysene-2,8-diol (R,R-THC...

  7. Comparative Structural Analysis of ERa and ERb Bound to Selective Estrogen Agonists and Antagonists

    National Research Council Canada - National Science Library

    Greene, Geoggrey

    2000-01-01

    ...) complexed with receptor-selective estrogens and antiestrogens (SERMs). The crystallographic structures of ERalpha and ERbeta ligand binding domains complexed with cis- R,R-diethyl-tetrahydrochrysene-2, 8 -diol (R,R-THC...

  8. The structured ancestral selection graph and the many-demes limit.

    Science.gov (United States)

    Slade, Paul F; Wakeley, John

    2005-02-01

    We show that the unstructured ancestral selection graph applies to part of the history of a sample from a population structured by restricted migration among subpopulations, or demes. The result holds in the limit as the number of demes tends to infinity with proportionately weak selection, and we have also made the assumptions of island-type migration and that demes are equivalent in size. After an instantaneous sample-size adjustment, this structured ancestral selection graph converges to an unstructured ancestral selection graph with a mutation parameter that depends inversely on the migration rate. In contrast, the selection parameter for the population is independent of the migration rate and is identical to the selection parameter in an unstructured population. We show analytically that estimators of the migration rate, based on pairwise sequence differences, derived under the assumption of neutrality should perform equally well in the presence of weak selection. We also modify an algorithm for simulating genealogies conditional on the frequencies of two selected alleles in a sample. This permits efficient simulation of stronger selection than was previously possible. Using this new algorithm, we simulate gene genealogies under the many-demes ancestral selection graph and identify some situations in which migration has a strong effect on the time to the most recent common ancestor of the sample. We find that a similar effect also increases the sensitivity of the genealogy to selection.

  9. Validity of a structured method of selecting abstracts for a plastic surgical scientific meeting

    NARCIS (Netherlands)

    van der Steen, LPE; Hage, JJ; Kon, M; Monstrey, SJ

    In 1999, the European Association of Plastic Surgeons accepted a structured method to assess and select the abstracts that are submitted for its yearly scientific meeting. The two criteria used to evaluate whether such a selection method is accurate were reliability and validity. The authors

  10. Selective Negative Allosteric Modulation Of Metabotropic Glutamate Receptors - A Structural Perspective of Ligands and Mutants

    DEFF Research Database (Denmark)

    Harpsøe, Kasper; Isberg, Vignir; Tehan, Benjamin G

    2015-01-01

    modulators. In this analysis, we make the first comprehensive structural comparison of all metabotropic glutamate receptors, placing selective negative allosteric modulators and critical mutants into the detailed context of the receptor binding sites. A better understanding of how the different m......Glu allosteric modulator binding modes relates to selective pharmacological actions will be very valuable for rational design of safer drugs....

  11. Grain structure evolution in Inconel 718 during selective electron beam melting

    Energy Technology Data Exchange (ETDEWEB)

    Helmer, H.; Bauereiß, A., E-mail: Andreas.Bauereiss@fau.de; Singer, R.F.; Körner, C.

    2016-06-21

    Selective electron beam melting (SEBM) is an additive manufacturing method where complex parts are built from metal powders in layers of typically 50 µm. An electron beam is used for heating (about 900 °C building temperature) and selective melting of the material. The grain structure evolution is a result of the complex thermal and hydrodynamic conditions in the melt pool. We show how different scanning strategies can be used to produce either a columnar grain structure with a high texture in building direction or an equiaxed fine grained structure. Numerical simulations of the selective melting process are applied to study the fundamental mechanisms responsible for differing grain structures. It is shown, that the direction of the thermal gradient during solidification can be altered by scanning strategies to acquire either epitaxial growth or stray grains. We show that it is possible to locally alter the grain structure of a part, thus allowing tailoring of the mechanical properties.

  12. Selecting highly structure-specific antibodies using structured synthetic mimics of the cystine knot protein sclerostin

    NARCIS (Netherlands)

    Back, J.W.; Frisch, C.; Van Pee, K.; Boschert, V.; van Vught, R.; Puijk, W.; Mueller, T. D.; Knappik, A.; Timmerman, P.

    2012-01-01

    Antibodies directed against specific regions of a protein have traditionally been raised against full proteins, protein domains or simple unstructured peptides, containing contiguous stretches of primary sequence. We have used a new approach of selecting antibodies against restrained peptides

  13. The Acceptance of Universalism: The Importance of Selected Aspects of School Structure.

    Science.gov (United States)

    Martin, Robert A.

    This report describes a study that investigated empirically the relationships between selected aspects of the organizational structure of elementary schools and the extent to which students endorsed the norm of universalism. Four aspects of structure were studied: degree of departmentalization, school enrollment, student-teacher ratio, and extent…

  14. The structure of XIAP BIR2: understanding the selectivity of the BIR domains

    Energy Technology Data Exchange (ETDEWEB)

    Lukacs, Christine, E-mail: cmlukacs230@gmail.com; Belunis, Charles; Crowther, Robert; Danho, Waleed; Gao, Lin; Goggin, Barry; Janson, Cheryl A.; Li, Shirley; Remiszewski, Stacy; Schutt, Andrew [Hoffmann-La Roche, 340 Kingsland Street, Nutley, NJ 07110 (United States); Thakur, Manish K.; Singh, Saroj K.; Swaminathan, Srinivasan; Pandey, Rajat; Tyagi, Rajiv; Gosu, Ramachandraiah; Kamath, Ajith V. [Jubilant Biosys Ltd, Bangalore (India); Kuglstatter, Andreas, E-mail: cmlukacs230@gmail.com [Hoffmann-La Roche, 340 Kingsland Street, Nutley, NJ 07110 (United States)

    2013-09-01

    The high-resolution crystal structures of apo and peptide-bound XIAP BIR2 are presented and compared with BIR3 structures to understand their selectivity. This crystal system can be used to determine the structures of BIR2–inhibitor complexes. XIAP, a member of the inhibitor of apoptosis family of proteins, is a critical regulator of apoptosis. Inhibition of the BIR domain–caspase interaction is a promising approach towards treating cancer. Previous work has been directed towards inhibiting the BIR3–caspase-9 interaction, which blocks the intrinsic apoptotic pathway; selectively inhibiting the BIR2–caspase-3 interaction would also block the extrinsic pathway. The BIR2 domain of XIAP has successfully been crystallized; peptides and small-molecule inhibitors can be soaked into these crystals, which diffract to high resolution. Here, the BIR2 apo crystal structure and the structures of five BIR2–tetrapeptide complexes are described. The structural flexibility observed on comparing these structures, along with a comparison with XIAP BIR3, affords an understanding of the structural elements that drive selectivity between BIR2 and BIR3 and which can be used to design BIR2-selective inhibitors.

  15. The Structural Basis of Cryptosporidium-Specific IMP Dehydrogenase Inhibitor Selectivity

    Energy Technology Data Exchange (ETDEWEB)

    MacPherson, Iain S.; Kirubakaran, Sivapriya; Gorla, Suresh Kumar; Riera, Thomas V.; D’Aquino, J. Alejandro; Zhang, Minjia; Cuny, Gregory D.; Hedstrom, Lizbeth (BWH); (Brandeis)

    2010-03-29

    Cryptosporidium parvum is a potential biowarfare agent, an important AIDS pathogen, and a major cause of diarrhea and malnutrition. No vaccines or effective drug treatment exist to combat Cryptosporidium infection. This parasite relies on inosine 5{prime}-monophosphate dehydrogenase (IMPDH) to obtain guanine nucleotides, and inhibition of this enzyme blocks parasite proliferation. Here, we report the first crystal structures of CpIMPDH. These structures reveal the structural basis of inhibitor selectivity and suggest a strategy for further optimization. Using this information, we have synthesized low-nanomolar inhibitors that display 10{sup 3} selectivity for the parasite enzyme over human IMPDH2.

  16. De Novo generation of molecular structures using optimization to select graphs on a given lattice

    DEFF Research Database (Denmark)

    Bywater, R.P.; Poulsen, Thomas Agersten; Røgen, Peter

    2004-01-01

    A recurrent problem in organic chemistry is the generation of new molecular structures that conform to some predetermined set of structural constraints that are imposed in an endeavor to build certain required properties into the newly generated structure. An example of this is the pharmacophore...... model, used in medicinal chemistry to guide de novo design or selection of suitable structures from compound databases. We propose here a method that efficiently links up a selected number of required atom positions while at the same time directing the emergent molecular skeleton to avoid forbidden...... positions. The linkage process takes place on a lattice whose unit step length and overall geometry is designed to match typical architectures of organic molecules. We use an optimization method to select from the many different graphs possible. The approach is demonstrated in an example where crystal...

  17. Characterization of 2.3 μm GaInAsSb-based vertical-cavity surface-emitting laser structures using photo-modulated reflectance

    Energy Technology Data Exchange (ETDEWEB)

    Chai, G. M. T. [Ibnu Sina Institute for Fundamental Science Studies, Universiti Teknologi Malaysia, Johor Bahru 81310 (Malaysia); Hosea, T. J. C., E-mail: j.hosea@surrey.ac.uk [Ibnu Sina Institute for Fundamental Science Studies, Universiti Teknologi Malaysia, Johor Bahru 81310 (Malaysia); Advanced Technology Institute and Department of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom); Fox, N. E.; Hild, K.; Ikyo, A. B.; Marko, I. P.; Sweeney, S. J. [Advanced Technology Institute and Department of Physics, University of Surrey, Guildford GU2 7XH (United Kingdom); Bachmann, A.; Arafin, S.; Amann, M.-C. [Walter Schottky Institut, Technische Universität Munchen, Am Coulombwall 4, D-85748 Garching (Germany)

    2014-01-07

    We report angle dependent and temperature dependent (9 K–300 K) photo-modulated reflectance (PR) studies on vertical-cavity surface-emitting laser (VCSEL) structures, designed for 2.3 μm mid-infrared gas sensing applications. Changing the temperature allows us to tune the energies of the quantum well (QW) transitions relative to the VCSEL cavity mode (CM) energy. These studies show that this VCSEL structure has a QW-CM offset of 21 meV at room temperature. Consequently the QW ground-state transition comes into resonance with the CM at 220 ± 2 K. The results from these PR studies are closely compared with those obtained in a separate study of actual operating devices and show how the PR technique may be useful for device optimisation without the necessity of having first to process the wafers into working devices.

  18. Characterization of 2.3 μm GaInAsSb-based vertical-cavity surface-emitting laser structures using photo-modulated reflectance

    International Nuclear Information System (INIS)

    Chai, G. M. T.; Hosea, T. J. C.; Fox, N. E.; Hild, K.; Ikyo, A. B.; Marko, I. P.; Sweeney, S. J.; Bachmann, A.; Arafin, S.; Amann, M.-C.

    2014-01-01

    We report angle dependent and temperature dependent (9 K–300 K) photo-modulated reflectance (PR) studies on vertical-cavity surface-emitting laser (VCSEL) structures, designed for 2.3 μm mid-infrared gas sensing applications. Changing the temperature allows us to tune the energies of the quantum well (QW) transitions relative to the VCSEL cavity mode (CM) energy. These studies show that this VCSEL structure has a QW-CM offset of 21 meV at room temperature. Consequently the QW ground-state transition comes into resonance with the CM at 220 ± 2 K. The results from these PR studies are closely compared with those obtained in a separate study of actual operating devices and show how the PR technique may be useful for device optimisation without the necessity of having first to process the wafers into working devices

  19. Probabilistic Structural Analysis Methods (PSAM) for select space propulsion system structural components

    Science.gov (United States)

    Cruse, T. A.

    1987-01-01

    The objective is the development of several modular structural analysis packages capable of predicting the probabilistic response distribution for key structural variables such as maximum stress, natural frequencies, transient response, etc. The structural analysis packages are to include stochastic modeling of loads, material properties, geometry (tolerances), and boundary conditions. The solution is to be in terms of the cumulative probability of exceedance distribution (CDF) and confidence bounds. Two methods of probability modeling are to be included as well as three types of structural models - probabilistic finite-element method (PFEM); probabilistic approximate analysis methods (PAAM); and probabilistic boundary element methods (PBEM). The purpose in doing probabilistic structural analysis is to provide the designer with a more realistic ability to assess the importance of uncertainty in the response of a high performance structure. Probabilistic Structural Analysis Method (PSAM) tools will estimate structural safety and reliability, while providing the engineer with information on the confidence that should be given to the predicted behavior. Perhaps most critically, the PSAM results will directly provide information on the sensitivity of the design response to those variables which are seen to be uncertain.

  20. Probabilistic Structural Analysis Methods for select space propulsion system structural components (PSAM)

    Science.gov (United States)

    Cruse, T. A.; Burnside, O. H.; Wu, Y.-T.; Polch, E. Z.; Dias, J. B.

    1988-01-01

    The objective is the development of several modular structural analysis packages capable of predicting the probabilistic response distribution for key structural variables such as maximum stress, natural frequencies, transient response, etc. The structural analysis packages are to include stochastic modeling of loads, material properties, geometry (tolerances), and boundary conditions. The solution is to be in terms of the cumulative probability of exceedance distribution (CDF) and confidence bounds. Two methods of probability modeling are to be included as well as three types of structural models - probabilistic finite-element method (PFEM); probabilistic approximate analysis methods (PAAM); and probabilistic boundary element methods (PBEM). The purpose in doing probabilistic structural analysis is to provide the designer with a more realistic ability to assess the importance of uncertainty in the response of a high performance structure. Probabilistic Structural Analysis Method (PSAM) tools will estimate structural safety and reliability, while providing the engineer with information on the confidence that should be given to the predicted behavior. Perhaps most critically, the PSAM results will directly provide information on the sensitivity of the design response to those variables which are seen to be uncertain.

  1. IT vendor selection model by using structural equation model & analytical hierarchy process

    Science.gov (United States)

    Maitra, Sarit; Dominic, P. D. D.

    2012-11-01

    Selecting and evaluating the right vendors is imperative for an organization's global marketplace competitiveness. Improper selection and evaluation of potential vendors can dwarf an organization's supply chain performance. Numerous studies have demonstrated that firms consider multiple criteria when selecting key vendors. This research intends to develop a new hybrid model for vendor selection process with better decision making. The new proposed model provides a suitable tool for assisting decision makers and managers to make the right decisions and select the most suitable vendor. This paper proposes a Hybrid model based on Structural Equation Model (SEM) and Analytical Hierarchy Process (AHP) for long-term strategic vendor selection problems. The five steps framework of the model has been designed after the thorough literature study. The proposed hybrid model will be applied using a real life case study to assess its effectiveness. In addition, What-if analysis technique will be used for model validation purpose.

  2. Kin groups and trait groups: population structure and epidemic disease selection.

    Science.gov (United States)

    Fix, A G

    1984-10-01

    A Monte Carlo simulation based on the population structure of a small-scale human population, the Semai Senoi of Malaysia, has been developed to study the combined effects of group, kin, and individual selection. The population structure resembles D.S. Wilson's structured deme model in that local breeding populations (Semai settlements) are subdivided into trait groups (hamlets) that may be kin-structured and are not themselves demes. Additionally, settlement breeding populations are connected by two-dimensional stepping-stone migration approaching 30% per generation. Group and kin-structured group selection occur among hamlets the survivors of which then disperse to breed within the settlement population. Genetic drift is modeled by the process of hamlet formation; individual selection as a deterministic process, and stepping-stone migration as either random or kin-structured migrant groups. The mechanism for group selection is epidemics of infectious disease that can wipe out small hamlets particularly if most adults become sick and social life collapses. Genetic resistance to a disease is an individual attribute; however, hamlet groups with several resistant adults are less likely to disintegrate and experience high social mortality. A specific human gene, hemoglobin E, which confers resistance to malaria, is studied as an example of the process. The results of the simulations show that high genetic variance among hamlet groups may be generated by moderate degrees of kin-structuring. This strong microdifferentiation provides the potential for group selection. The effect of group selection in this case is rapid increase in gene frequencies among the total set of populations. In fact, group selection in concert with individual selection produced a faster rate of gene frequency increase among a set of 25 populations than the rate within a single unstructured population subject to deterministic individual selection. Such rapid evolution with plausible rates of

  3. Investigation on Mechanical Properties’ Anisotropy of Rod Units in Lattice Structures Fabricated by Selective Laser Melting

    Directory of Open Access Journals (Sweden)

    Jing Chenchen

    2017-01-01

    Full Text Available Lattice structure with high strength and low mass using selective laser melting (SLM has been a hot topic. However, there are some problems in the fabrication of lattice structure by SLM. Rod unit is the basic component of lattice structure and its performance affects the whole structure. It is necessary to investigate the influence of selective laser melting on rod unit’s mechanical properties. A series of rod units with different inclination angle and diameter were fabricated by SLM in this research. And the mechanical properties of these units were measured by tensile test. The results show that the rod units with different diameters and inclination angles have good mechanical properties and show no difference. It is a good news for lattice structure designing for there is no necessary to consider the mechanical properties’ anisotropy of rod units.

  4. Plasticity of the Binding Site of Renin: Optimized Selection of Protein Structures for Ensemble Docking.

    Science.gov (United States)

    Strecker, Claas; Meyer, Bernd

    2018-05-02

    Protein flexibility poses a major challenge to docking of potential ligands in that the binding site can adopt different shapes. Docking algorithms usually keep the protein rigid and only allow the ligand to be treated as flexible. However, a wrong assessment of the shape of the binding pocket can prevent a ligand from adapting a correct pose. Ensemble docking is a simple yet promising method to solve this problem: Ligands are docked into multiple structures, and the results are subsequently merged. Selection of protein structures is a significant factor for this approach. In this work we perform a comprehensive and comparative study evaluating the impact of structure selection on ensemble docking. We perform ensemble docking with several crystal structures and with structures derived from molecular dynamics simulations of renin, an attractive target for antihypertensive drugs. Here, 500 ns of MD simulations revealed binding site shapes not found in any available crystal structure. We evaluate the importance of structure selection for ensemble docking by comparing binding pose prediction, ability to rank actives above nonactives (screening utility), and scoring accuracy. As a result, for ensemble definition k-means clustering appears to be better suited than hierarchical clustering with average linkage. The best performing ensemble consists of four crystal structures and is able to reproduce the native ligand poses better than any individual crystal structure. Moreover this ensemble outperforms 88% of all individual crystal structures in terms of screening utility as well as scoring accuracy. Similarly, ensembles of MD-derived structures perform on average better than 75% of any individual crystal structure in terms of scoring accuracy at all inspected ensembles sizes.

  5. Population structure and strong divergent selection shape phenotypic diversification in maize landraces.

    Science.gov (United States)

    Pressoir, G; Berthaud, J

    2004-02-01

    To conserve the long-term selection potential of maize, it is necessary to investigate past and present evolutionary processes that have shaped quantitative trait variation. Understanding the dynamics of quantitative trait evolution is crucial to future crop breeding. We characterized population differentiation of maize landraces from the State of Oaxaca, Mexico for quantitative traits and molecular markers. Qst values were much higher than Fst values obtained for molecular markers. While low values of Fst (0.011 within-village and 0.003 among-villages) suggest that considerable gene flow occurred among the studied populations, high levels of population differentiation for quantitative traits were observed (ie an among-village Qst value of 0.535 for kernel weight). Our results suggest that although quantitative traits appear to be under strong divergent selection, a considerable amount of gene flow occurs among populations. Furthermore, we characterized nonproportional changes in the G matrix structure both within and among villages that are consequences of farmer selection. As a consequence of these differences in the G matrix structure, the response to multivariate selection will be different from one population to another. Large changes in the G matrix structure could indicate that farmers select for genes of major and pleiotropic effect. Farmers' decision and selection strategies have a great impact on phenotypic diversification in maize landraces.

  6. Structural insights into human peroxisome proliferator activated receptor delta (PPAR-delta selective ligand binding.

    Directory of Open Access Journals (Sweden)

    Fernanda A H Batista

    Full Text Available Peroxisome proliferator activated receptors (PPARs δ, α and γ are closely related transcription factors that exert distinct effects on fatty acid and glucose metabolism, cardiac disease, inflammatory response and other processes. Several groups developed PPAR subtype specific modulators to trigger desirable effects of particular PPARs without harmful side effects associated with activation of other subtypes. Presently, however, many compounds that bind to one of the PPARs cross-react with others and rational strategies to obtain highly selective PPAR modulators are far from clear. GW0742 is a synthetic ligand that binds PPARδ more than 300-fold more tightly than PPARα or PPARγ but the structural basis of PPARδ:GW0742 interactions and reasons for strong selectivity are not clear. Here we report the crystal structure of the PPARδ:GW0742 complex. Comparisons of the PPARδ:GW0742 complex with published structures of PPARs in complex with α and γ selective agonists and pan agonists suggests that two residues (Val312 and Ile328 in the buried hormone binding pocket play special roles in PPARδ selective binding and experimental and computational analysis of effects of mutations in these residues confirms this and suggests that bulky substituents that line the PPARα and γ ligand binding pockets as structural barriers for GW0742 binding. This analysis suggests general strategies for selective PPARδ ligand design.

  7. Ancestral informative marker selection and population structure visualization using sparse Laplacian eigenfunctions.

    Directory of Open Access Journals (Sweden)

    Jun Zhang

    Full Text Available Identification of a small panel of population structure informative markers can reduce genotyping cost and is useful in various applications, such as ancestry inference in association mapping, forensics and evolutionary theory in population genetics. Traditional methods to ascertain ancestral informative markers usually require the prior knowledge of individual ancestry and have difficulty for admixed populations. Recently Principal Components Analysis (PCA has been employed with success to select SNPs which are highly correlated with top significant principal components (PCs without use of individual ancestral information. The approach is also applicable to admixed populations. Here we propose a novel approach based on our recent result on summarizing population structure by graph laplacian eigenfunctions, which differs from PCA in that it is geometric and robust to outliers. Our approach also takes advantage of the priori sparseness of informative markers in the genome. Through simulation of a ring population and the real global population sample HGDP of 650K SNPs genotyped in 940 unrelated individuals, we validate the proposed algorithm at selecting most informative markers, a small fraction of which can recover the similar underlying population structure efficiently. Employing a standard Support Vector Machine (SVM to predict individuals' continental memberships on HGDP dataset of seven continents, we demonstrate that the selected SNPs by our method are more informative but less redundant than those selected by PCA. Our algorithm is a promising tool in genome-wide association studies and population genetics, facilitating the selection of structure informative markers, efficient detection of population substructure and ancestral inference.

  8. Multi-atlas pancreas segmentation: Atlas selection based on vessel structure.

    Science.gov (United States)

    Karasawa, Ken'ichi; Oda, Masahiro; Kitasaka, Takayuki; Misawa, Kazunari; Fujiwara, Michitaka; Chu, Chengwen; Zheng, Guoyan; Rueckert, Daniel; Mori, Kensaku

    2017-07-01

    Automated organ segmentation from medical images is an indispensable component for clinical applications such as computer-aided diagnosis (CAD) and computer-assisted surgery (CAS). We utilize a multi-atlas segmentation scheme, which has recently been used in different approaches in the literature to achieve more accurate and robust segmentation of anatomical structures in computed tomography (CT) volume data. Among abdominal organs, the pancreas has large inter-patient variability in its position, size and shape. Moreover, the CT intensity of the pancreas closely resembles adjacent tissues, rendering its segmentation a challenging task. Due to this, conventional intensity-based atlas selection for pancreas segmentation often fails to select atlases that are similar in pancreas position and shape to those of the unlabeled target volume. In this paper, we propose a new atlas selection strategy based on vessel structure around the pancreatic tissue and demonstrate its application to a multi-atlas pancreas segmentation. Our method utilizes vessel structure around the pancreas to select atlases with high pancreatic resemblance to the unlabeled volume. Also, we investigate two types of applications of the vessel structure information to the atlas selection. Our segmentations were evaluated on 150 abdominal contrast-enhanced CT volumes. The experimental results showed that our approach can segment the pancreas with an average Jaccard index of 66.3% and an average Dice overlap coefficient of 78.5%. Copyright © 2017 Elsevier B.V. All rights reserved.

  9. Plasma turbulence. Structure formation, selection rule, dynamic response and dynamics transport

    International Nuclear Information System (INIS)

    Ito, Sanae I.

    2010-01-01

    The five-year project of Grant-in-Aid for Specially Promoted Research entitled general research on the structure formation and selection rule in plasma turbulence had brought many outcomes. Based on these outcomes, the Grant-in-Aid for Scientific Research (S) program entitled general research on dynamic response and dynamic transport in plasma turbulence has started. In the present paper, the state-of-the-art of the research activities on the structure formation, selection rule and dynamics in plasma turbulence are reviewed with reference to outcomes of these projects. (author)

  10. The Ecological Dynamics of Natural Selection: Traits and the Coevolution of Community Structure.

    Science.gov (United States)

    McPeek, Mark A

    2017-05-01

    Natural selection has both genetic and ecological dynamics. The fitnesses of individuals change with their ecological context, and so the form and strength of selective agents change with abiotic factors and the phenotypes and abundances of interacting species. I use standard models of consumer-resource interactions to explore the ecological dynamics of natural selection and how various trait types influence these dynamics and the resulting structure of a community of coevolving species. Evolutionary optima favored by natural selection depend critically on the abundances of interacting species, and the traits of species can undergo dynamic cycling in limited areas of parameter space. The ecological dynamics of natural selection can also drive shifts from one adaptive peak to another, and these ecologically driven adaptive peak shifts are fundamental to the dynamics of niche differentiation. Moreover, this ecological differentiation is fostered in more productive and more benign environments where species interactions are stronger and where the selection gradients generated by species interactions are stronger. Finally, community structure resulting from coevolution depends fundamentally on the types of traits that underlie species interactions. The ecological dynamics of the process cannot be simplified, neglected, or ignored if we are to build a predictive theory of natural selection.

  11. Structures of human cytosolic and mitochondrial nucleotidases: implications for structure-based design of selective inhibitors

    Czech Academy of Sciences Publication Activity Database

    Pachl, Petr; Fábry, Milan; Rosenberg, Ivan; Šimák, Ondřej; Řezáčová, Pavlína; Brynda, Jiří

    2014-01-01

    Roč. 70, February (2014), s. 461-470 ISSN 0907-4449 R&D Projects: GA ČR GA203/09/0820 Institutional support: RVO:68378050 ; RVO:61388963 Keywords : 5′(3′)-deoxyribonucleotidases * enzyme inhibition * hydrolases * structure-based drug design Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 7.232, year: 2013

  12. Space-planning and structural solutions of low-rise buildings: Optimal selection methods

    Science.gov (United States)

    Gusakova, Natalya; Minaev, Nikolay; Filushina, Kristina; Dobrynina, Olga; Gusakov, Alexander

    2017-11-01

    The present study is devoted to elaboration of methodology used to select appropriately the space-planning and structural solutions in low-rise buildings. Objective of the study is working out the system of criteria influencing the selection of space-planning and structural solutions which are most suitable for low-rise buildings and structures. Application of the defined criteria in practice aim to enhance the efficiency of capital investments, energy and resource saving, create comfortable conditions for the population considering climatic zoning of the construction site. Developments of the project can be applied while implementing investment-construction projects of low-rise housing at different kinds of territories based on the local building materials. The system of criteria influencing the optimal selection of space-planning and structural solutions of low-rise buildings has been developed. Methodological basis has been also elaborated to assess optimal selection of space-planning and structural solutions of low-rise buildings satisfying the requirements of energy-efficiency, comfort and safety, and economical efficiency. Elaborated methodology enables to intensify the processes of low-rise construction development for different types of territories taking into account climatic zoning of the construction site. Stimulation of low-rise construction processes should be based on the system of approaches which are scientifically justified; thus it allows enhancing energy efficiency, comfort, safety and economical effectiveness of low-rise buildings.

  13. Polarization Selectivity of Artificial Anisotropic Structures Based on DNA-Like Helices

    International Nuclear Information System (INIS)

    Semchenko, I. V.; Khakhomov, S. A.; Balmakov, A. P.

    2010-01-01

    Currently, 2D and 3D structures of different symmetries can be formed from DNA molecules. The electromagnetic properties of this new natural chiral material can be changed by metalizing DNA. Spatial structures of this type can be used in nanotechnology to prepare metamaterials for the far-UV region. It is shown by the example of an octahedron and a cube composed of DNA-like helices that these structures may exhibit polarization selectivity to electromagnetic radiation. In addition, it is suggested that the effect of the polarization selectivity of DNA-like artificial structures may also occur in the soft X-ray region for all living organisms in nature due to the universal DNA form.

  14. Structure guided design of a series of selective pyrrolopyrimidinone MARK inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Katz, Jason D.; Haidle, Andrew; Childers, Kaleen K.; Zabierek, Anna A.; Jewell, James P.; Hou, Yongquan; Altman, Michael D.; Szewczak, Alexander; Chen, Dapeng; Harsch, Andreas; Hayashi, Mansuo; Warren, Lee; Hutton, Michael; Nuthall, Hugh; Su, Hua-Poo; Munshi, Sanjeev; Stanton, Matt G.; Davies, Ian W.; Munoz, Ben; Northrup, Alan (Merck)

    2017-01-01

    The initial structure activity relationships around an isoindoline uHTS hit will be described. Information gleaned from ligand co-crystal structures allowed for rapid refinements in both MARK potency and kinase selectivity. These efforts allowed for the identification of a compound with properties suitable for use as an in vitro tool compound for validation studies on MARK as a viable target for Alzheimer’s disease.

  15. Artificial selection for structural color on butterfly wings and comparison with natural evolution.

    Science.gov (United States)

    Wasik, Bethany R; Liew, Seng Fatt; Lilien, David A; Dinwiddie, April J; Noh, Heeso; Cao, Hui; Monteiro, Antónia

    2014-08-19

    Brilliant animal colors often are produced from light interacting with intricate nano-morphologies present in biological materials such as butterfly wing scales. Surveys across widely divergent butterfly species have identified multiple mechanisms of structural color production; however, little is known about how these colors evolved. Here, we examine how closely related species and populations of Bicyclus butterflies have evolved violet structural color from brown-pigmented ancestors with UV structural color. We used artificial selection on a laboratory model butterfly, B. anynana, to evolve violet scales from UV brown scales and compared the mechanism of violet color production with that of two other Bicyclus species, Bicyclus sambulos and Bicyclus medontias, which have evolved violet/blue scales independently via natural selection. The UV reflectance peak of B. anynana brown scales shifted to violet over six generations of artificial selection (i.e., in less than 1 y) as the result of an increase in the thickness of the lower lamina in ground scales. Similar scale structures and the same mechanism for producing violet/blue structural colors were found in the other Bicyclus species. This work shows that populations harbor large amounts of standing genetic variation that can lead to rapid evolution of scales' structural color via slight modifications to the scales' physical dimensions.

  16. Using a Single VCSEL Source Employing OFDM Downstream Signal and Remodulated OOK Upstream Signal for Bi-directional Visible Light Communications.

    Science.gov (United States)

    Yeh, Chien-Hung; Wei, Liang-Yu; Chow, Chi-Wai

    2017-11-20

    In this work, we propose and demonstrate for the first time up to our knowledge, using a 682 nm visible vertical-cavity surface-emitting laser (VCSEL) applied in a bi-directional wavelength remodulated VLC system with a free space transmission distance of 3 m. To achieve a high VLC downstream traffic, spectral efficient orthogonal-frequency-division-multiplexing quadrature-amplitude-modulation (OFDM-QAM) with bit and power loading algorithms are applied on the VCSEL in the central office (CO). The OFDM downstream wavelength is remodulated by an acousto-optic modulator (AOM) with OOK modulation to produce the upstream traffic in the client side. Hence, only a single VCSEL laser is needed for the proposed bi-directional VLC system, achieving 10.6 Gbit/s OFDM downstream and 2 Mbit/s remodulated OOK upstream simultaneously. For the proposed system, as a single laser source with wavelength remodulation is used, the laser wavelength and temperature managements at the client side are not needed; and the whole system could be cost effective and energy efficient.

  17. Structural determinants for selective recognition of peptide ligands for endothelin receptor subtypes ETA and ETB.

    Science.gov (United States)

    Lättig, Jens; Oksche, Alexander; Beyermann, Michael; Rosenthal, Walter; Krause, Gerd

    2009-07-01

    The molecular basis for recognition of peptide ligands endothelin-1, -2 and -3 in endothelin receptors is poorly understood. Especially the origin of ligand selectivity for ET(A) or ET(B) is not clearly resolved. We derived sequence-structure-function relationships of peptides and receptors from mutational data and homology modeling. Our major findings are the dissection of peptide ligands into four epitopes and the delineation of four complementary structural portions on receptor side explaining ligand recognition in both endothelin receptor subtypes. In addition, structural determinants for ligand selectivity could be described. As a result, we could improve the selectivity of BQ3020 about 10-fold by a single amino acid substitution, validating our hypothesis for ligand selectivity caused by different entrances to the receptors' transmembrane binding sites. A narrow tunnel shape in ET(A) is restrictive for a selected group of peptide ligands' N-termini, whereas a broad funnel-shaped entrance in ET(B) accepts a variety of different shapes and properties of ligands.

  18. SELECTION OF SCALE OF PICTURE OF STRUCTURE FOR ITS MULTIFRACTAL ANALYSIS

    Directory of Open Access Journals (Sweden)

    VOLCHUK V. N.

    2015-11-01

    Full Text Available Problem statement. Each scale level detectesthe new features of the structure of the material describing of it quality. For example, features of the grain structure are revealed in different kind of steel on microstruc ture level, and its parameters greatly influences on the strength properties of the metal. Thus, to select the scale of representation of a fractal object, for instance the elements of structure of roll iron or steel is necessary to determine the interval (1, where observed its self-similarity, and on this interval should be selected the scale, the use of which will allow him to choose adequate fractal dimension. For optimal scale structure of repose is taken one in which at least two adjacent points of the series (2, the fractal dimension is minimal differences between them. This is explained by the fact that this is best observed property of self-similarity structure. An example of the selection of the scale representation of the structure of cast iron rolls execution of SPHN (a and execution SSHN (b is shown on interval of increases in the range of x 100 to x1000 with a predetermined pitch Δl = 100. The implementation of this phase of research allowed to determine experimentally the optimal scale of representation of structure of iron roll with increasing x 200 for multifractal analysis of its elements: inclusion of the plate and nodular graphit, carbides. Purpose To determine the optimal scale structure representation for iron roll multifractal analysis of its elements: inclusion of the plate and nodular carbides. Conclusion. It was found that the fractal dimension of the structural elements of the test ranged from experimental error 5÷7%, which testifies to the universality of this assessment, and therefore reliability and economic benefits, in terms of the equipping of laboratories expensive metallurgical microscopes with higher resolution.

  19. Selective SiO2 etching in three dimensional structures using parylene-C as mask

    NARCIS (Netherlands)

    Veltkamp, Henk-Willem; Zhao, Yiyuan; de Boer, Meint J.; Wiegerink, Remco J.; Lötters, Joost Conrad

    2017-01-01

    This abstract describes an application of an easy and straightforward method for selective SiO2 etching in three dimensional structures, which is developed by our group. The application in this abstract is the protection of the buried-oxide (BOX) layer of a silicon-on-insulator (SOI) wafer against

  20. SHAPE selection (SHAPES) enrich for RNA structure signal in SHAPE sequencing-based probing data

    DEFF Research Database (Denmark)

    Poulsen, Line Dahl; Kielpinski, Lukasz Jan; Salama, Sofie R

    2015-01-01

    transcriptase. Here, we introduce a SHAPE Selection (SHAPES) reagent, N-propanone isatoic anhydride (NPIA), which retains the ability of SHAPE reagents to accurately probe RNA structure, but also allows covalent coupling between the SHAPES reagent and a biotin molecule. We demonstrate that SHAPES...

  1. Genome Scan for Selection in Structured Layer Chicken Populations Exploiting Linkage Disequilibrium Information.

    Directory of Open Access Journals (Sweden)

    Mahmood Gholami

    Full Text Available An increasing interest is being placed in the detection of genes, or genomic regions, that have been targeted by selection because identifying signatures of selection can lead to a better understanding of genotype-phenotype relationships. A common strategy for the detection of selection signatures is to compare samples from distinct populations and to search for genomic regions with outstanding genetic differentiation. The aim of this study was to detect selective signatures in layer chicken populations using a recently proposed approach, hapFLK, which exploits linkage disequilibrium information while accounting appropriately for the hierarchical structure of populations. We performed the analysis on 70 individuals from three commercial layer breeds (White Leghorn, White Rock and Rhode Island Red, genotyped for approximately 1 million SNPs. We found a total of 41 and 107 regions with outstanding differentiation or similarity using hapFLK and its single SNP counterpart FLK respectively. Annotation of selection signature regions revealed various genes and QTL corresponding to productions traits, for which layer breeds were selected. A number of the detected genes were associated with growth and carcass traits, including IGF-1R, AGRP and STAT5B. We also annotated an interesting gene associated with the dark brown feather color mutational phenotype in chickens (SOX10. We compared FST, FLK and hapFLK and demonstrated that exploiting linkage disequilibrium information and accounting for hierarchical population structure decreased the false detection rate.

  2. An Innovative Structural Mode Selection Methodology: Application for the X-33 Launch Vehicle Finite Element Model

    Science.gov (United States)

    Hidalgo, Homero, Jr.

    2000-01-01

    An innovative methodology for determining structural target mode selection and mode selection based on a specific criterion is presented. An effective approach to single out modes which interact with specific locations on a structure has been developed for the X-33 Launch Vehicle Finite Element Model (FEM). We presented Root-Sum-Square (RSS) displacement method computes resultant modal displacement for each mode at selected degrees of freedom (DOF) and sorts to locate modes with highest values. This method was used to determine modes, which most influenced specific locations/points on the X-33 flight vehicle such as avionics control components, aero-surface control actuators, propellant valve and engine points for use in flight control stability analysis and for flight POGO stability analysis. Additionally, the modal RSS method allows for primary or global target vehicle modes to also be identified in an accurate and efficient manner.

  3. Quantitative structure-activity relationships of selective antagonists of glucagon receptor using QuaSAR descriptors.

    Science.gov (United States)

    Manoj Kumar, Palanivelu; Karthikeyan, Chandrabose; Hari Narayana Moorthy, Narayana Subbiah; Trivedi, Piyush

    2006-11-01

    In the present paper, quantitative structure activity relationship (QSAR) approach was applied to understand the affinity and selectivity of a novel series of triaryl imidazole derivatives towards glucagon receptor. Statistically significant and highly predictive QSARs were derived for glucagon receptor inhibition by triaryl imidazoles using QuaSAR descriptors of molecular operating environment (MOE) employing computer-assisted multiple regression procedure. The generated QSAR models revealed that factors related to hydrophobicity, molecular shape and geometry predominantly influences glucagon receptor binding affinity of the triaryl imidazoles indicating the relevance of shape specific steric interactions between the molecule and the receptor. Further, QSAR models formulated for selective inhibition of glucagon receptor over p38 mitogen activated protein (MAP) kinase of the compounds in the series highlights that the same structural features, which influence the glucagon receptor affinity, also contribute to their selective inhibition.

  4. Selective logging: does the imprint remain on tree structure and composition after 45 years?

    Science.gov (United States)

    Osazuwa-Peters, Oyomoare L.; Chapman, Colin A.; Zanne, Amy E.

    2015-01-01

    Selective logging of tropical forests is increasing in extent and intensity. The duration over which impacts of selective logging persist, however, remains an unresolved question, particularly for African forests. Here, we investigate the extent to which a past selective logging event continues to leave its imprint on different components of an East African forest 45 years later. We inventoried 2358 stems ≥10 cm in diameter in 26 plots (200 m × 10 m) within a 5.2 ha area in Kibale National Park, Uganda, in logged and unlogged forest. In these surveys, we characterized the forest light environment, taxonomic composition, functional trait composition using three traits (wood density, maximum height and maximum diameter) and forest structure based on three measures (stem density, total basal area and total above-ground biomass). In comparison to unlogged forests, selectively logged forest plots in Kibale National Park on average had higher light levels, different structure characterized by lower stem density, lower total basal area and lower above-ground biomass, and a distinct taxonomic composition driven primarily by changes in the relative abundance of species. Conversely, selectively logged forest plots were like unlogged plots in functional composition, having similar community-weighted mean values for wood density, maximum height and maximum diameter. This similarity in functional composition irrespective of logging history may be due to functional recovery of logged forest or background changes in functional attributes of unlogged forest. Despite the passage of 45 years, the legacy of selective logging on the tree community in Kibale National Park is still evident, as indicated by distinct taxonomic and structural composition and reduced carbon storage in logged forest compared with unlogged forest. The effects of selective logging are exerted via influences on tree demography rather than functional trait composition. PMID:27293697

  5. Single site porphyrine-like structures advantages over metals for selective electrochemical CO2 reduction

    DEFF Research Database (Denmark)

    Bagger, Alexander; Ju, Wen; Varela, Ana Sofia

    2017-01-01

    Currently, no catalysts are completely selective for the electrochemical CO2 Reduction Reaction (CO2RR). Based on trends in density functional theory calculations of reaction intermediates we find that the single metal site in a porphyrine-like structure has a simple advantage of limiting...... the competing Hydrogen Evolution Reaction (HER). The single metal site in a porphyrine-like structure requires an ontop site binding of hydrogen, compared to the hollow site binding of hydrogen on a metal catalyst surface. The difference in binding site structure gives a fundamental energy-shift in the scaling...... relation of ∼0.3eV between the COOH* vs. H* intermediate (CO2RR vs. HER). As a result, porphyrine-like catalysts have the advantage over metal catalyst of suppressing HER and enhancing CO2RR selectivity....

  6. Decision-making in irrigation networks: Selecting appropriate canal structures using multi-attribute decision analysis.

    Science.gov (United States)

    Hosseinzade, Zeinab; Pagsuyoin, Sheree A; Ponnambalam, Kumaraswamy; Monem, Mohammad J

    2017-12-01

    The stiff competition for water between agriculture and non-agricultural production sectors makes it necessary to have effective management of irrigation networks in farms. However, the process of selecting flow control structures in irrigation networks is highly complex and involves different levels of decision makers. In this paper, we apply multi-attribute decision making (MADM) methodology to develop a decision analysis (DA) framework for evaluating, ranking and selecting check and intake structures for irrigation canals. The DA framework consists of identifying relevant attributes for canal structures, developing a robust scoring system for alternatives, identifying a procedure for data quality control, and identifying a MADM model for the decision analysis. An application is illustrated through an analysis for automation purposes of the Qazvin irrigation network, one of the oldest and most complex irrigation networks in Iran. A survey questionnaire designed based on the decision framework was distributed to experts, managers, and operators of the Qazvin network and to experts from the Ministry of Power in Iran. Five check structures and four intake structures were evaluated. A decision matrix was generated from the average scores collected from the survey, and was subsequently solved using TOPSIS (Technique for Order of Preference by Similarity to Ideal Solution) method. To identify the most critical structure attributes for the selection process, optimal attribute weights were calculated using Entropy method. For check structures, results show that the duckbill weir is the preferred structure while the pivot weir is the least preferred. Use of the duckbill weir can potentially address the problem with existing Amil gates where manual intervention is required to regulate water levels during periods of flow extremes. For intake structures, the Neyrpic® gate and constant head orifice are the most and least preferred alternatives, respectively. Some advantages

  7. Strength analysis and modeling of cellular lattice structures manufactured using selective laser melting for tooling applications

    DEFF Research Database (Denmark)

    Mahshid, Rasoul; Hansen, Hans Nørgaard; Loft Højbjerre, Klaus

    2016-01-01

    Additive manufacturing is rapidly developing and gaining popularity for direct metal fabrication systems like selective laser melting (SLM). The technology has shown significant improvement for high-quality fabrication of lightweight design-efficient structures such as conformal cooling channels...... in injection molding tools and lattice structures. This research examines the effect of cellular lattice structures on the strength of workpieces additively manufactured from ultra high-strength steel powder. Two commercial SLM machines are used to fabricate cellular samples based on four architectures— solid......, hollow, lattice structure and rotated lattice structure. Compression test is applied to the specimens while they are deformed. The analytical approach includes finite element (FE), geometrical and mathematical models for prediction of collapse strength. The results from the the models are verified...

  8. Homology modeling of parasite histone deacetylases to guide the structure-based design of selective inhibitors.

    Science.gov (United States)

    Melesina, Jelena; Robaa, Dina; Pierce, Raymond J; Romier, Christophe; Sippl, Wolfgang

    2015-11-01

    Histone deacetylases (HDACs) are promising epigenetic targets for the treatment of various diseases, including cancer and neurodegenerative disorders. There is evidence that they can also be addressed to treat parasitic infections. Recently, the first X-ray structure of a parasite HDAC was published, Schistosoma mansoni HDAC8, giving structural insights into its inhibition. However, most of the targets from parasites of interest still lack this structural information. Therefore, we prepared homology models of relevant parasitic HDACs and compared them to human and S. mansoni HDACs. The information about known S. mansoni HDAC8 inhibitors and compounds that affect the growth of Trypanosoma, Leishmania and Plasmodium species was used to validate the models by docking and molecular dynamics studies. Our results provide analysis of structural features of parasitic HDACs and should be helpful for selecting promising candidates for biological testing and for structure-based optimisation of parasite-specific inhibitors. Copyright © 2015 Elsevier Inc. All rights reserved.

  9. First Principles Prediction of Structure, Structure Selectivity, and Thermodynamic Stability under Realistic Conditions

    Energy Technology Data Exchange (ETDEWEB)

    Ceder, Gerbrand [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials and Engineering

    2018-01-28

    Novel materials are often the enabler for new energy technologies. In ab-initio computational materials science, method are developed to predict the behavior of materials starting from the laws of physics, so that properties can be predicted before compounds have to be synthesized and tested. As such, a virtual materials laboratory can be constructed, saving time and money. The objectives of this program were to develop first-principles theory to predict the structure and thermodynamic stability of materials. Since its inception the program focused on the development of the cluster expansion to deal with the increased complexity of complex oxides. This research led to the incorporation of vibrational degrees of freedom in ab-initio thermodynamics, developed methods for multi-component cluster expansions, included the explicit configurational degrees of freedom of localized electrons, developed the formalism for stability in aqueous environments, and culminated in the first ever approach to produce exact ground state predictions of the cluster expansion. Many of these methods have been disseminated to the larger theory community through the Materials Project, pymatgen software, or individual codes. We summarize three of the main accomplishments.

  10. Structural characterization of nonactive site, TrkA-selective kinase inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Su, Hua-Poo; Rickert, Keith; Burlein, Christine; Narayan, Kartik; Bukhtiyarova, Marina; Hurzy, Danielle M.; Stump, Craig A.; Zhang, Xufang; Reid, John; Krasowska-Zoladek, Alicja; Tummala, Srivanya; Shipman, Jennifer M.; Kornienko, Maria; Lemaire, Peter A.; Krosky, Daniel; Heller, Amanda; Achab, Abdelghani; Chamberlin, Chad; Saradjian, Peter; Sauvagnat, Berengere; Yang, Xianshu; Ziebell, Michael R.; Nickbarg, Elliott; Sanders, John M.; Bilodeau, Mark T.; Carroll, Steven S.; Lumb, Kevin J.; Soisson, Stephen M.; Henze, Darrell A.; Cooke, Andrew J. (Merck)

    2016-12-30

    Current therapies for chronic pain can have insufficient efficacy and lead to side effects, necessitating research of novel targets against pain. Although originally identified as an oncogene, Tropomyosin-related kinase A (TrkA) is linked to pain and elevated levels of NGF (the ligand for TrkA) are associated with chronic pain. Antibodies that block TrkA interaction with its ligand, NGF, are in clinical trials for pain relief. Here, we describe the identification of TrkA-specific inhibitors and the structural basis for their selectivity over other Trk family kinases. The X-ray structures reveal a binding site outside the kinase active site that uses residues from the kinase domain and the juxtamembrane region. Three modes of binding with the juxtamembrane region are characterized through a series of ligand-bound complexes. The structures indicate a critical pharmacophore on the compounds that leads to the distinct binding modes. The mode of interaction can allow TrkA selectivity over TrkB and TrkC or promiscuous, pan-Trk inhibition. This finding highlights the difficulty in characterizing the structure-activity relationship of a chemical series in the absence of structural information because of substantial differences in the interacting residues. These structures illustrate the flexibility of binding to sequences outside of—but adjacent to—the kinase domain of TrkA. This knowledge allows development of compounds with specificity for TrkA or the family of Trk proteins.

  11. Heuristic algorithms for feature selection under Bayesian models with block-diagonal covariance structure.

    Science.gov (United States)

    Foroughi Pour, Ali; Dalton, Lori A

    2018-03-21

    Many bioinformatics studies aim to identify markers, or features, that can be used to discriminate between distinct groups. In problems where strong individual markers are not available, or where interactions between gene products are of primary interest, it may be necessary to consider combinations of features as a marker family. To this end, recent work proposes a hierarchical Bayesian framework for feature selection that places a prior on the set of features we wish to select and on the label-conditioned feature distribution. While an analytical posterior under Gaussian models with block covariance structures is available, the optimal feature selection algorithm for this model remains intractable since it requires evaluating the posterior over the space of all possible covariance block structures and feature-block assignments. To address this computational barrier, in prior work we proposed a simple suboptimal algorithm, 2MNC-Robust, with robust performance across the space of block structures. Here, we present three new heuristic feature selection algorithms. The proposed algorithms outperform 2MNC-Robust and many other popular feature selection algorithms on synthetic data. In addition, enrichment analysis on real breast cancer, colon cancer, and Leukemia data indicates they also output many of the genes and pathways linked to the cancers under study. Bayesian feature selection is a promising framework for small-sample high-dimensional data, in particular biomarker discovery applications. When applied to cancer data these algorithms outputted many genes already shown to be involved in cancer as well as potentially new biomarkers. Furthermore, one of the proposed algorithms, SPM, outputs blocks of heavily correlated genes, particularly useful for studying gene interactions and gene networks.

  12. Structural Biology Insight for the Design of Sub-type Selective Aurora Kinase Inhibitors.

    Science.gov (United States)

    Sarvagalla, Sailu; Coumar, Mohane Selvaraj

    2015-01-01

    Aurora kinase A, B and C, are key regulators of mitosis and are over expressed in many of the human cancers, making them an ideal drug target for cancer chemotherapy. Currently, over a dozen of Aurora kinase inhibitors are in various phases of clinical development. The majority of the inhibitors (VX-680/MK-0457, PHA-739358, CYC116, SNS-314, AMG 900, AT-9283, SCH- 1473759, ABT-348, PF-03814735, R-763/AS-703569, KW-2449 and TAK-901) are pan-selective (isoform non-selective) and few are Aurora A (MLN8054, MLN8237, VX-689/MK5108 and ENMD 2076) and Aurora B (AZD1152 and GSK1070916) sub-type selective. Despite the intensive research efforts in the past decade, no Aurora kinase inhibitor has reached the market. Recent evidence suggests that the sub-type selective Aurora kinase A inhibitor could possess advantages over pan-selective Aurora inhibitors, by avoiding Aurora B mediated neutropenia. However, sub-type selective Aurora kinase A inhibitor design is very challenging due to the similarity in the active site among the isoforms. Structural biology and computational aspects pertaining to the design of Aurora kinase inhibitors were analyzed and found that a possible means to develop sub-type selective inhibitor is by targeting Aurora A specific residues (Leu215, Thr217 and Arg220) or Aurora B specific residues (Arg159, Glu161 and Lys164), near the solvent exposed region of the protein. Particularly, a useful strategy for the design of sub-type selective Aurora A inhibitor could be by targeting Thr217 residue as in the case of MLN8054. Further preclinical and clinical studies with the sub-type selective Aurora inhibitors could help bring them to the market for the treatment of cancer.

  13. Optimizing Stem Length To Improve Ligand Selectivity in a Structure-Switching Cocaine-Binding Aptamer.

    Science.gov (United States)

    Neves, Miguel A D; Shoara, Aron A; Reinstein, Oren; Abbasi Borhani, Okty; Martin, Taylor R; Johnson, Philip E

    2017-10-27

    Understanding how aptamer structure and function are related is crucial in the design and development of aptamer-based biosensors. We have analyzed a series of cocaine-binding aptamers with different lengths of their stem 1 in order to understand the role that this stem plays in the ligand-induced structure-switching binding mechanism utilized in many of the sensor applications of this aptamer. In the cocaine-binding aptamer, the length of stem 1 controls whether the structure-switching binding mechanism for this aptamer occurs or not. We varied the length of stem 1 from being one to seven base pairs long and found that the structural transition from unfolded to folded in the unbound aptamer is when the aptamer elongates from 3 to 4 base pairs in stem 1. We then used this knowledge to achieve new binding selectivity of this aptamer for quinine over cocaine by using an aptamer with a stem 1 two base pairs long. This selectivity is achieved by means of the greater affinity quinine has for the aptamer compared with cocaine. Quinine provides enough free energy to both fold and bind the 2-base pair-long aptamer while cocaine does not. This tuning of binding selectivity of an aptamer by reducing its stability is likely a general mechanism that could be used to tune aptamer specificity for tighter binding ligands.

  14. ProSelection: A Novel Algorithm to Select Proper Protein Structure Subsets for in Silico Target Identification and Drug Discovery Research.

    Science.gov (United States)

    Wang, Nanyi; Wang, Lirong; Xie, Xiang-Qun

    2017-11-27

    Molecular docking is widely applied to computer-aided drug design and has become relatively mature in the recent decades. Application of docking in modeling varies from single lead compound optimization to large-scale virtual screening. The performance of molecular docking is highly dependent on the protein structures selected. It is especially challenging for large-scale target prediction research when multiple structures are available for a single target. Therefore, we have established ProSelection, a docking preferred-protein selection algorithm, in order to generate the proper structure subset(s). By the ProSelection algorithm, protein structures of "weak selectors" are filtered out whereas structures of "strong selectors" are kept. Specifically, the structure which has a good statistical performance of distinguishing active ligands from inactive ligands is defined as a strong selector. In this study, 249 protein structures of 14 autophagy-related targets are investigated. Surflex-dock was used as the docking engine to distinguish active and inactive compounds against these protein structures. Both t test and Mann-Whitney U test were used to distinguish the strong from the weak selectors based on the normality of the docking score distribution. The suggested docking score threshold for active ligands (SDA) was generated for each strong selector structure according to the receiver operating characteristic (ROC) curve. The performance of ProSelection was further validated by predicting the potential off-targets of 43 U.S. Federal Drug Administration approved small molecule antineoplastic drugs. Overall, ProSelection will accelerate the computational work in protein structure selection and could be a useful tool for molecular docking, target prediction, and protein-chemical database establishment research.

  15. Structural optimization and structure-functional selectivity relationship studies of G protein-biased EP2 receptor agonists.

    Science.gov (United States)

    Ogawa, Seiji; Watanabe, Toshihide; Moriyuki, Kazumi; Goto, Yoshikazu; Yamane, Shinsaku; Watanabe, Akio; Tsuboi, Kazuma; Kinoshita, Atsushi; Okada, Takuya; Takeda, Hiroyuki; Tani, Kousuke; Maruyama, Toru

    2016-05-15

    The modification of the novel G protein-biased EP2 agonist 1 has been investigated to improve its G protein activity and develop a better understanding of its structure-functional selectivity relationship (SFSR). The optimization of the substituents on the phenyl ring of 1, followed by the inversion of the hydroxyl group on the cyclopentane moiety led to compound 9, which showed a 100-fold increase in its G protein activity compared with 1 without any increase in β-arrestin recruitment. Furthermore, SFSR studies revealed that the combination of meta and para substituents on the phenyl moiety was crucial to the functional selectivity. Copyright © 2016 Elsevier Ltd. All rights reserved.

  16. Genomic hypomethylation in the human germline associates with selective structural mutability in the human genome.

    Directory of Open Access Journals (Sweden)

    Jian Li

    Full Text Available The hotspots of structural polymorphisms and structural mutability in the human genome remain to be explained mechanistically. We examine associations of structural mutability with germline DNA methylation and with non-allelic homologous recombination (NAHR mediated by low-copy repeats (LCRs. Combined evidence from four human sperm methylome maps, human genome evolution, structural polymorphisms in the human population, and previous genomic and disease studies consistently points to a strong association of germline hypomethylation and genomic instability. Specifically, methylation deserts, the ~1% fraction of the human genome with the lowest methylation in the germline, show a tenfold enrichment for structural rearrangements that occurred in the human genome since the branching of chimpanzee and are highly enriched for fast-evolving loci that regulate tissue-specific gene expression. Analysis of copy number variants (CNVs from 400 human samples identified using a custom-designed array comparative genomic hybridization (aCGH chip, combined with publicly available structural variation data, indicates that association of structural mutability with germline hypomethylation is comparable in magnitude to the association of structural mutability with LCR-mediated NAHR. Moreover, rare CNVs occurring in the genomes of individuals diagnosed with schizophrenia, bipolar disorder, and developmental delay and de novo CNVs occurring in those diagnosed with autism are significantly more concentrated within hypomethylated regions. These findings suggest a new connection between the epigenome, selective mutability, evolution, and human disease.

  17. Tribological behavior of Ti6Al4V cellular structures produced by Selective Laser Melting.

    Science.gov (United States)

    Bartolomeu, F; Sampaio, M; Carvalho, O; Pinto, E; Alves, N; Gomes, J R; Silva, F S; Miranda, G

    2017-05-01

    Additive manufacturing (AM) technologies enable the fabrication of innovative structures with complex geometries not easily manufactured by traditional processes. Regarding metallic cellular structures with tailored/customized mechanical and wear performance aiming to biomedical applications, Selective Laser Melting (SLM) is a remarkable solution for their production. Focusing on prosthesis and implants, in addition to a suitable Young's modulus it is important to assess the friction response and wear resistance of these cellular structures in a natural environment. In this sense, five cellular Ti6Al4V structures with different open-cell sizes (100-500µm) were designed and produced by SLM. These structures were tribologicaly tested against alumina using a reciprocating sliding ball-on-plate tribometer. Samples were submerged in Phosphate Buffered Saline (PBS) fluid at 37°C, in order to mimic in some extent the human body environment. The results showed that friction and wear performance of Ti6Al4V cellular structures is influenced by the structure open-cell size. The higher wear resistance was obtained for structures with 100µm designed open-cell size due to the higher apparent area of contact to support tribological loading. Copyright © 2017 Elsevier Ltd. All rights reserved.

  18. Characterization of 316L Steel Cellular Dodecahedron Structures Produced by Selective Laser Melting

    Directory of Open Access Journals (Sweden)

    Konda Gokuldoss Prashanth

    2016-10-01

    Full Text Available The compression behavior of different 316L steel cellular dodecahedron structures with different density values were studied. The 316L steel structures produced using the selective laser melting process has four different geometries: single unit cells with and without the addition of base plates beneath and on top, and sandwich structures with multiple unit cells with different unit cell sizes. The relation between the relative compressive strength and the relative density was compared using different Gibson-Ashby models and with other published reports. The different aspects of the deformation and the mechanical properties were evaluated and the deformation at distinct loading levels was recorded. Finite element method (FEM simulations were carried out with the defined structures and the mechanical testing results were compared. The calculated theory, simulation estimation, and the observed experimental results are in good agreement.

  19. Structure-Based Design and Synthesis of Potent and Selective Matrix Metalloproteinase 13 Inhibitors.

    Science.gov (United States)

    Choi, Jun Yong; Fuerst, Rita; Knapinska, Anna M; Taylor, Alexander B; Smith, Lyndsay; Cao, Xiaohang; Hart, P John; Fields, Gregg B; Roush, William R

    2017-07-13

    We describe the use of comparative structural analysis and structure-guided molecular design to develop potent and selective inhibitors (10d and (S)-17b) of matrix metalloproteinase 13 (MMP-13). We applied a three-step process, starting with a comparative analysis of the X-ray crystallographic structure of compound 5 in complex with MMP-13 with published structures of known MMP-13·inhibitor complexes followed by molecular design and synthesis of potent but nonselective zinc-chelating MMP inhibitors (e.g., 10a and 10b). After demonstrating that the pharmacophores of the chelating inhibitors (S)-10a, (R)-10a, and 10b were binding within the MMP-13 active site, the Zn 2+ chelating unit was replaced with nonchelating polar residues that bridged over the Zn 2+ binding site and reached into a solvent accessible area. After two rounds of structural optimization, these design approaches led to small molecule MMP-13 inhibitors 10d and (S)-17b, which bind within the substrate-binding site of MMP-13 and surround the catalytically active Zn 2+ ion without chelating to the metal. These compounds exhibit at least 500-fold selectivity versus other MMPs.

  20. Structural Bioinformatics-Based Prediction of Exceptional Selectivity of p38 MAP Kinase Inhibitor PH-797804

    Energy Technology Data Exchange (ETDEWEB)

    Xing, Li; Shieh, Huey S.; Selness, Shaun R.; Devraj, Rajesh V.; Walker, John K.; Devadas, Balekudru; Hope, Heidi R.; Compton, Robert P.; Schindler, John F.; Hirsch, Jeffrey L.; Benson, Alan G.; Kurumbail, Ravi G.; Stegeman, Roderick A.; Williams, Jennifer M.; Broadus, Richard M.; Walden, Zara; Monahan, Joseph B.; Pfizer

    2009-07-24

    PH-797804 is a diarylpyridinone inhibitor of p38{alpha} mitogen-activated protein (MAP) kinase derived from a racemic mixture as the more potent atropisomer (aS), first proposed by molecular modeling and subsequently confirmed by experiments. On the basis of structural comparison with a different biaryl pyrazole template and supported by dozens of high-resolution crystal structures of p38{alpha} inhibitor complexes, PH-797804 is predicted to possess a high level of specificity across the broad human kinase genome. We used a structural bioinformatics approach to identify two selectivity elements encoded by the TXXXG sequence motif on the p38{alpha} kinase hinge: (i) Thr106 that serves as the gatekeeper to the buried hydrophobic pocket occupied by 2,4-difluorophenyl of PH-797804 and (ii) the bidentate hydrogen bonds formed by the pyridinone moiety with the kinase hinge requiring an induced 180{sup o} rotation of the Met109-Gly110 peptide bond. The peptide flip occurs in p38{alpha} kinase due to the critical glycine residue marked by its conformational flexibility. Kinome-wide sequence mining revealed rare presentation of the selectivity motif. Corroboratively, PH-797804 exhibited exceptionally high specificity against MAP kinases and the related kinases. No cross-reactivity was observed in large panels of kinase screens (selectivity ratio of >500-fold). In cellular assays, PH-797804 demonstrated superior potency and selectivity consistent with the biochemical measurements. PH-797804 has met safety criteria in human phase I studies and is under clinical development for several inflammatory conditions. Understanding the rationale for selectivity at the molecular level helps elucidate the biological function and design of specific p38{alpha} kinase inhibitors.

  1. Genetic structure and signatures of selection in grey reef sharks (Carcharhinus amblyrhynchos).

    Science.gov (United States)

    Momigliano, P; Harcourt, R; Robbins, W D; Jaiteh, V; Mahardika, G N; Sembiring, A; Stow, A

    2017-09-01

    With overfishing reducing the abundance of marine predators in multiple marine ecosystems, knowledge of genetic structure and local adaptation may provide valuable information to assist sustainable management. Despite recent technological advances, most studies on sharks have used small sets of neutral markers to describe their genetic structure. We used 5517 nuclear single-nucleotide polymorphisms (SNPs) and a mitochondrial DNA (mtDNA) gene to characterize patterns of genetic structure and detect signatures of selection in grey reef sharks (Carcharhinus amblyrhynchos). Using samples from Australia, Indonesia and oceanic reefs in the Indian Ocean, we established that large oceanic distances represent barriers to gene flow, whereas genetic differentiation on continental shelves follows an isolation by distance model. In Australia and Indonesia differentiation at nuclear SNPs was weak, with coral reefs acting as stepping stones maintaining connectivity across large distances. Differentiation of mtDNA was stronger, and more pronounced in females, suggesting sex-biased dispersal. Four independent tests identified a set of loci putatively under selection, indicating that grey reef sharks in eastern Australia are likely under different selective pressures to those in western Australia and Indonesia. Genetic distances averaged across all loci were uncorrelated with genetic distances calculated from outlier loci, supporting the conclusion that different processes underpin genetic divergence in these two data sets. This pattern of heterogeneous genomic differentiation, suggestive of local adaptation, has implications for the conservation of grey reef sharks; furthermore, it highlights that marine species showing little genetic differentiation at neutral loci may exhibit patterns of cryptic genetic structure driven by local selection.

  2. The response to selection in Glycoside Hydrolase Family 13 structures: A comparative quantitative genetics approach.

    Directory of Open Access Journals (Sweden)

    Jose Sergio Hleap

    Full Text Available The Glycoside Hydrolase Family 13 (GH13 is both evolutionarily diverse and relevant to many industrial applications. Its members hydrolyze starch into smaller carbohydrates and members of the family have been bioengineered to improve catalytic function under industrial environments. We introduce a framework to analyze the response to selection of GH13 protein structures given some phylogenetic and simulated dynamic information. We find that the TIM-barrel (a conserved protein fold consisting of eight α-helices and eight parallel β-strands that alternate along the peptide backbone, common to all amylases is not selectable since it is under purifying selection. We also show a method to rank important residues with higher inferred response to selection. These residues can be altered to effect change in properties. In this work, we define fitness as inferred thermodynamic stability. We show that under the developed framework, residues 112Y, 122K, 124D, 125W, and 126P are good candidates to increase the stability of the truncated α-amylase protein from Geobacillus thermoleovorans (PDB code: 4E2O; α-1,4-glucan-4-glucanohydrolase; EC 3.2.1.1. Overall, this paper demonstrates the feasibility of a framework for the analysis of protein structures for any other fitness landscape.

  3. Spectral Quantitative Analysis Model with Combining Wavelength Selection and Topology Structure Optimization

    Directory of Open Access Journals (Sweden)

    Qian Wang

    2016-01-01

    Full Text Available Spectroscopy is an efficient and widely used quantitative analysis method. In this paper, a spectral quantitative analysis model with combining wavelength selection and topology structure optimization is proposed. For the proposed method, backpropagation neural network is adopted for building the component prediction model, and the simultaneousness optimization of the wavelength selection and the topology structure of neural network is realized by nonlinear adaptive evolutionary programming (NAEP. The hybrid chromosome in binary scheme of NAEP has three parts. The first part represents the topology structure of neural network, the second part represents the selection of wavelengths in the spectral data, and the third part represents the parameters of mutation of NAEP. Two real flue gas datasets are used in the experiments. In order to present the effectiveness of the methods, the partial least squares with full spectrum, the partial least squares combined with genetic algorithm, the uninformative variable elimination method, the backpropagation neural network with full spectrum, the backpropagation neural network combined with genetic algorithm, and the proposed method are performed for building the component prediction model. Experimental results verify that the proposed method has the ability to predict more accurately and robustly as a practical spectral analysis tool.

  4. Mechanical properties of regular hexahedral lattice structure formed by selective laser melting

    International Nuclear Information System (INIS)

    Sun, Jianfeng; Yang, Yongqiang; Wang, Di

    2013-01-01

    The Ti–6Al–4V lattice structure is widely used in the aerospace field. This research first designs a regular hexahedral unit, processes the lattice structure composed of the Ti–6Al–4V units by selective laser melting technology, obtains the experimental fracture load and the compression deformation of them through compression tests, then conducts a simulation of the unit and the lattice structure through ANSYS to analyze the failure point. Later, according to the force condition of the point, the model of maximum load is built, through which the analytical formula of the fracture load of the unit and the lattice structure are obtained. The results of groups of experiments demonstrate that there exists an exponential relationship between the practical fracture load and the porosity of the lattice structure. There also exists a trigonometric function relationship between the compression deformation and the porosity of the lattice structure. The fracture analysis indicates that fracture of the units and lattice structure is brittle fracture due to cleavage fracture. (paper)

  5. Selecting a separable parametric spatiotemporal covariance structure for longitudinal imaging data.

    Science.gov (United States)

    George, Brandon; Aban, Inmaculada

    2015-01-15

    Longitudinal imaging studies allow great insight into how the structure and function of a subject's internal anatomy changes over time. Unfortunately, the analysis of longitudinal imaging data is complicated by inherent spatial and temporal correlation: the temporal from the repeated measures and the spatial from the outcomes of interest being observed at multiple points in a patient's body. We propose the use of a linear model with a separable parametric spatiotemporal error structure for the analysis of repeated imaging data. The model makes use of spatial (exponential, spherical, and Matérn) and temporal (compound symmetric, autoregressive-1, Toeplitz, and unstructured) parametric correlation functions. A simulation study, inspired by a longitudinal cardiac imaging study on mitral regurgitation patients, compared different information criteria for selecting a particular separable parametric spatiotemporal correlation structure as well as the effects on types I and II error rates for inference on fixed effects when the specified model is incorrect. Information criteria were found to be highly accurate at choosing between separable parametric spatiotemporal correlation structures. Misspecification of the covariance structure was found to have the ability to inflate the type I error or have an overly conservative test size, which corresponded to decreased power. An example with clinical data is given illustrating how the covariance structure procedure can be performed in practice, as well as how covariance structure choice can change inferences about fixed effects. Copyright © 2014 John Wiley & Sons, Ltd.

  6. CdWO4 polymorphs: Selective preparation, electronic structures, and photocatalytic activities

    International Nuclear Information System (INIS)

    Yan, Tingjiang; Li, Liping; Tong, Wenming; Zheng, Jing; Wang, Yunjian; Li, Guangshe

    2011-01-01

    This work explored the selective synthesis of polymorphs of CdWO 4 in either tetragonal or monoclinic phase by optimizing the experimental parameters. Systematic characterization indicated that both polymorphs possessed similar spherical morphologies but different structural building blocks. Electronic structures calculations for both polymorphs demonstrated the same constructions of conduction band or valence band, while the conduction band widths of both polymorphs were quite different. Both CdWO 4 polymorphs exhibited good photocatalytic activity for degradation of methyl orange under UV light irradiation. When comparing to some other well-known tungstate oxide materials, the photocatalytic activity was found to follow such a consequence, monoclinic CdWO 4 ∼monoclinic ZnWO 4 >tetragonal CdWO 4 >tetragonal CaWO 4 . The specific photocatalytic activity of monoclinic CdWO 4 was even higher than that of commercial TiO 2 photocatalyst (Degussa P25). The increased activity from the tetragonal CdWO 4 to the monoclinic was consistent with the trend of the decreased symmetry, and this could be explained in terms of the geometric structures and electronic structures for both polymorphs. -- Graphical abstract: Monoclinic CdWO 4 exhibited a much higher photocatalytic activity than the tetragonal form owing to the lower symmetry, more distorted geometric structure, and the dispersive band configuration. Display Omitted Research highlights: → Polymorphs of CdWO 4 in either tetragonal or monoclinic phase were selectively synthesized. → Both polymorphs possessed similar spherical morphologies, while the relevant structural building blocks were different. → Photocatalytic activities of CdWO 4 polymorphs depended strongly on the symmetry, geometric structure, as well as band configuration.

  7. Algorithm for selection of optimized EPR distance restraints for de novo protein structure determination

    Science.gov (United States)

    Kazmier, Kelli; Alexander, Nathan S.; Meiler, Jens; Mchaourab, Hassane S.

    2010-01-01

    A hybrid protein structure determination approach combining sparse Electron Paramagnetic Resonance (EPR) distance restraints and Rosetta de novo protein folding has been previously demonstrated to yield high quality models (Alexander et al., 2008). However, widespread application of this methodology to proteins of unknown structures is hindered by the lack of a general strategy to place spin label pairs in the primary sequence. In this work, we report the development of an algorithm that optimally selects spin labeling positions for the purpose of distance measurements by EPR. For the α-helical subdomain of T4 lysozyme (T4L), simulated restraints that maximize sequence separation between the two spin labels while simultaneously ensuring pairwise connectivity of secondary structure elements yielded vastly improved models by Rosetta folding. 50% of all these models have the correct fold compared to only 21% and 8% correctly folded models when randomly placed restraints or no restraints are used, respectively. Moreover, the improvements in model quality require a limited number of optimized restraints, the number of which is determined by the pairwise connectivities of T4L α-helices. The predicted improvement in Rosetta model quality was verified by experimental determination of distances between spin labels pairs selected by the algorithm. Overall, our results reinforce the rationale for the combined use of sparse EPR distance restraints and de novo folding. By alleviating the experimental bottleneck associated with restraint selection, this algorithm sets the stage for extending computational structure determination to larger, traditionally elusive protein topologies of critical structural and biochemical importance. PMID:21074624

  8. Structural Basis for Selective Small Molecule Kinase Inhibition of Activated c-Met

    Energy Technology Data Exchange (ETDEWEB)

    Rickert, Keith W.; Patel, Sangita B.; Allison, Timothy J.; Byrne, Noel J.; Darke, Paul L.; Ford, Rachael E.; Guerin, David J.; Hall, Dawn L.; Kornienko, Maria; Lu, Jun; Munshi, Sanjeev K.; Reid, John C.; Shipman, Jennifer M.; Stanton, Elizabeth F.; Wilson, Kevin J.; Young, Jonathon R.; Soisson, Stephen M.; Lumb, Kevin J. (Merck)

    2012-03-15

    The receptor tyrosine kinase c-Met is implicated in oncogenesis and is the target for several small molecule and biologic agents in clinical trials for the treatment of cancer. Binding of the hepatocyte growth factor to the cell surface receptor of c-Met induces activation via autophosphorylation of the kinase domain. Here we describe the structural basis of c-Met activation upon autophosphorylation and the selective small molecule inhibiton of autophosphorylated c-Met. MK-2461 is a potent c-Met inhibitor that is selective for the phosphorylated state of the enzyme. Compound 1 is an MK-2461 analog with a 20-fold enthalpy-driven preference for the autophosphorylated over unphosphorylated c-Met kinase domain. The crystal structure of the unbound kinase domain phosphorylated at Tyr-1234 and Tyr-1235 shows that activation loop phosphorylation leads to the ejection and disorder of the activation loop and rearrangement of helix {alpha}C and the G loop to generate a viable active site. Helix {alpha}C adopts a orientation different from that seen in activation loop mutants. The crystal structure of the complex formed by the autophosphorylated c-Met kinase domain and compound 1 reveals a significant induced fit conformational change of the G loop and ordering of the activation loop, explaining the selectivity of compound 1 for the autophosphorylated state. The results highlight the role of structural plasticity within the kinase domain in imparting the specificity of ligand binding and provide the framework for structure-guided design of activated c-Met inhibitors.

  9. From Extraction of Local Structures of Protein Energy Landscapes to Improved Decoy Selection in Template-Free Protein Structure Prediction.

    Science.gov (United States)

    Akhter, Nasrin; Shehu, Amarda

    2018-01-19

    Due to the essential role that the three-dimensional conformation of a protein plays in regulating interactions with molecular partners, wet and dry laboratories seek biologically-active conformations of a protein to decode its function. Computational approaches are gaining prominence due to the labor and cost demands of wet laboratory investigations. Template-free methods can now compute thousands of conformations known as decoys, but selecting native conformations from the generated decoys remains challenging. Repeatedly, research has shown that the protein energy functions whose minima are sought in the generation of decoys are unreliable indicators of nativeness. The prevalent approach ignores energy altogether and clusters decoys by conformational similarity. Complementary recent efforts design protein-specific scoring functions or train machine learning models on labeled decoys. In this paper, we show that an informative consideration of energy can be carried out under the energy landscape view. Specifically, we leverage local structures known as basins in the energy landscape probed by a template-free method. We propose and compare various strategies of basin-based decoy selection that we demonstrate are superior to clustering-based strategies. The presented results point to further directions of research for improving decoy selection, including the ability to properly consider the multiplicity of native conformations of proteins.

  10. From Extraction of Local Structures of Protein Energy Landscapes to Improved Decoy Selection in Template-Free Protein Structure Prediction

    Directory of Open Access Journals (Sweden)

    Nasrin Akhter

    2018-01-01

    Full Text Available Due to the essential role that the three-dimensional conformation of a protein plays in regulating interactions with molecular partners, wet and dry laboratories seek biologically-active conformations of a protein to decode its function. Computational approaches are gaining prominence due to the labor and cost demands of wet laboratory investigations. Template-free methods can now compute thousands of conformations known as decoys, but selecting native conformations from the generated decoys remains challenging. Repeatedly, research has shown that the protein energy functions whose minima are sought in the generation of decoys are unreliable indicators of nativeness. The prevalent approach ignores energy altogether and clusters decoys by conformational similarity. Complementary recent efforts design protein-specific scoring functions or train machine learning models on labeled decoys. In this paper, we show that an informative consideration of energy can be carried out under the energy landscape view. Specifically, we leverage local structures known as basins in the energy landscape probed by a template-free method. We propose and compare various strategies of basin-based decoy selection that we demonstrate are superior to clustering-based strategies. The presented results point to further directions of research for improving decoy selection, including the ability to properly consider the multiplicity of native conformations of proteins.

  11. Target Selection and Deselection at the Berkeley StructuralGenomics Center

    Energy Technology Data Exchange (ETDEWEB)

    Chandonia, John-Marc; Kim, Sung-Hou; Brenner, Steven E.

    2005-03-22

    At the Berkeley Structural Genomics Center (BSGC), our goalis to obtain a near-complete structural complement of proteins in theminimal organisms Mycoplasma genitalium and M. pneumoniae, two closelyrelated pathogens. Current targets for structure determination have beenselected in six major stages, starting with those predicted to be mosttractable to high throughput study and likely to yield new structuralinformation. We report on the process used to select these proteins, aswell as our target deselection procedure. Target deselection reducesexperimental effort by eliminating targets similar to those recentlysolved by the structural biology community or other centers. We measurethe impact of the 69 structures solved at the BSGC as of July 2004 onstructure prediction coverage of the M. pneumoniae and M. genitaliumproteomes. The number of Mycoplasma proteins for which thefold couldfirst be reliably assigned based on structures solved at the BSGC (24 M.pneumoniae and 21 M. genitalium) is approximately 25 percent of the totalresulting from work at all structural genomics centers and the worldwidestructural biology community (94 M. pneumoniae and 86M. genitalium)during the same period. As the number of structures contributed by theBSGC during that period is less than 1 percent of the total worldwideoutput, the benefits of a focused target selection strategy are apparent.If the structures of all current targets were solved, the percentage ofM. pneumoniae proteins for which folds could be reliably assigned wouldincrease from approximately 57 percent (391 of 687) at present to around80 percent (550 of 687), and the percentage of the proteome that could beaccurately modeled would increase from around 37 percent (254 of 687) toabout 64 percent (438 of 687). In M. genitalium, the percentage of theproteome that could be structurally annotated based on structures of ourremaining targets would rise from 72 percent (348 of 486) to around 76percent (371 of 486), with the

  12. Membrane proteins bind lipids selectively to modulate their structure and function.

    Science.gov (United States)

    Laganowsky, Arthur; Reading, Eamonn; Allison, Timothy M; Ulmschneider, Martin B; Degiacomi, Matteo T; Baldwin, Andrew J; Robinson, Carol V

    2014-06-05

    Previous studies have established that the folding, structure and function of membrane proteins are influenced by their lipid environments and that lipids can bind to specific sites, for example, in potassium channels. Fundamental questions remain however regarding the extent of membrane protein selectivity towards lipids. Here we report a mass spectrometry approach designed to determine the selectivity of lipid binding to membrane protein complexes. We investigate the mechanosensitive channel of large conductance (MscL) from Mycobacterium tuberculosis and aquaporin Z (AqpZ) and the ammonia channel (AmtB) from Escherichia coli, using ion mobility mass spectrometry (IM-MS), which reports gas-phase collision cross-sections. We demonstrate that folded conformations of membrane protein complexes can exist in the gas phase. By resolving lipid-bound states, we then rank bound lipids on the basis of their ability to resist gas phase unfolding and thereby stabilize membrane protein structure. Lipids bind non-selectively and with high avidity to MscL, all imparting comparable stability; however, the highest-ranking lipid is phosphatidylinositol phosphate, in line with its proposed functional role in mechanosensation. AqpZ is also stabilized by many lipids, with cardiolipin imparting the most significant resistance to unfolding. Subsequently, through functional assays we show that cardiolipin modulates AqpZ function. Similar experiments identify AmtB as being highly selective for phosphatidylglycerol, prompting us to obtain an X-ray structure in this lipid membrane-like environment. The 2.3 Å resolution structure, when compared with others obtained without lipid bound, reveals distinct conformational changes that re-position AmtB residues to interact with the lipid bilayer. Our results demonstrate that resistance to unfolding correlates with specific lipid-binding events, enabling a distinction to be made between lipids that merely bind from those that modulate membrane

  13. Prediction of Protein Structural Class Based on Gapped-Dipeptides and a Recursive Feature Selection Approach

    Directory of Open Access Journals (Sweden)

    Taigang Liu

    2015-12-01

    Full Text Available The prior knowledge of protein structural class may offer useful clues on understanding its functionality as well as its tertiary structure. Though various significant efforts have been made to find a fast and effective computational approach to address this problem, it is still a challenging topic in the field of bioinformatics. The position-specific score matrix (PSSM profile has been shown to provide a useful source of information for improving the prediction performance of protein structural class. However, this information has not been adequately explored. To this end, in this study, we present a feature extraction technique which is based on gapped-dipeptides composition computed directly from PSSM. Then, a careful feature selection technique is performed based on support vector machine-recursive feature elimination (SVM-RFE. These optimal features are selected to construct a final predictor. The results of jackknife tests on four working datasets show that our method obtains satisfactory prediction accuracies by extracting features solely based on PSSM and could serve as a very promising tool to predict protein structural class.

  14. Voltage-Gated Potassium Channels: A Structural Examination of Selectivity and Gating

    Science.gov (United States)

    Kim, Dorothy M.; Nimigean, Crina M.

    2016-01-01

    Voltage-gated potassium channels play a fundamental role in the generation and propagation of the action potential. The discovery of these channels began with predictions made by early pioneers, and has culminated in their extensive functional and structural characterization by electrophysiological, spectroscopic, and crystallographic studies. With the aid of a variety of crystal structures of these channels, a highly detailed picture emerges of how the voltage-sensing domain reports changes in the membrane electric field and couples this to conformational changes in the activation gate. In addition, high-resolution structural and functional studies of K+ channel pores, such as KcsA and MthK, offer a comprehensive picture on how selectivity is achieved in K+ channels. Here, we illustrate the remarkable features of voltage-gated potassium channels and explain the mechanisms used by these machines with experimental data. PMID:27141052

  15. Semi-structured interview is a reliable and feasible tool for selection of doctors for general practice specialist training

    DEFF Research Database (Denmark)

    Isaksen, Jesper; Hertel, Niels Thomas; Kjær, Niels Kristian

    2013-01-01

    In order to optimise the selection process for admission to specialist training in family medicine, we developed a new design for structured applications and selection interviews. The design contains semi-structured interviews, which combine individualised elements from the applications...... with standardised behaviour-based questions. This paper describes the design of the tool, and offers reflections concerning its acceptability, reliability and feasibility....

  16. Self-selection in size and structure in argon clusters formed on amorphous carbon

    Energy Technology Data Exchange (ETDEWEB)

    Krainyukova, Nina V.; Waal, Benjamin W. van de

    2004-07-01

    Argon clusters formed on an amorphous carbon substrate as deposited from the vapor phase were studied by means of transmission high energy electron diffraction using the liquid helium cryostat. Electron diffractograms were analysed on the basis of assumption that there exist a cluster size distribution in samples formed on substrate and multi-shell structures such as icosahedra, decahedra, fcc and hcp were probed for different sizes up to {approx}15 000 atoms. The experimental data were considered as a result of a superposition of diffracted intensities from clusters of different sizes and structures. The comparative analysis was based on the R-factor minimization that was found to be equal to 0.014 for the best fit between experiment and modelling. The total size and structure distribution function shows the presence of 'non-crystallographic' structures such as icosahedra and decahedra with five-fold symmetry that was found to prevail and a smaller amount of fcc and hcp structures. Possible growth mechanisms as well as observed general tendency to self-selection in sizes and structures are presumably governed by confined pore-like geometry in an amorphous carbon substrate.

  17. Structure and selectivity trends in crystalline urea-functionalized anion-binding capsules

    Energy Technology Data Exchange (ETDEWEB)

    Rajbanshi, Arbin [Oak Ridge National Laboratory (ORNL); Custelcean, Radu [ORNL

    2012-01-01

    A tripodal trisurea receptor (L1) persistently self-assembles with various divalent oxoanion salts M{sub n}X (M = Na, K, Mg, Ca, Cd; X = SO{sub 4}{sup 2-}, SO{sub 3}{sup 2-}, SeO{sub 4}{sup 2-}, CrO{sub 4}{sup 2-}) into isomorphous series of crystalline frameworks in three different compositions: MX(L1){sub 2}(H{sub 2}O){sub 6} (M = Mg, Ca, Cd) (1), Na{sub 2}X(L1){sub 2}(H{sub 2}O){sub 4} (2) and K{sub 2}X(L1){sub 2}(H{sub 2}O){sub 2} (3). Single-crystal X-ray structural analysis revealed that all three series of structures adopt a NaCl-type topology, consisting of alternating anionic X(L1){sub 2}{sup 2-} capsules and M(H{sub 2}O){sub 6}{sup 2+}, Na{sub 2}(H{sub 2}O){sub 4}{sup 2+} or K{sub 2}(H{sub 2}O){sub 2}{sup 2+} hydrated cations. The capsules provide a complementary environment to tetrahedral oxoanions via 12 hydrogen bonds from six urea groups lining the cavities of the capsules. The persistent formation of the capsules facilitated the investigation of structural trends and structure-selectivity relationships across series 1-3. First, it was found that the size of the capsules is relatively unresponsive to the change in the encapsulated anion, resulting in good shape and size recognition in the separation of anions by competitive crystallizations. Second, it was found that the size of the capsules varies linearly with the size of the external cation, which provides a way for tuning the anion encapsulation selectivity. However, no straightforward dependence was found between the size of the capsules and the relative selectivity for different-sized tetrahedral oxoanions in competitive crystallizations.

  18. Anti-trypanosomal activities and structural chemical properties of selected compound classes.

    Science.gov (United States)

    Ponte-Sucre, Alicia; Bruhn, Heike; Schirmeister, Tanja; Cecil, Alexander; Albert, Christian R; Buechold, Christian; Tischer, Maximilian; Schlesinger, Susanne; Goebel, Tim; Fuß, Antje; Mathein, Daniela; Merget, Benjamin; Sotriffer, Christoph A; Stich, August; Krohne, Georg; Engstler, Markus; Bringmann, Gerhard; Holzgrabe, Ulrike

    2015-02-01

    Potent compounds do not necessarily make the best drugs in the market. Consequently, with the aim to describe tools that may be fundamental for refining the screening of candidates for animal and preclinical studies and further development, molecules of different structural classes synthesized within the frame of a broad screening platform were evaluated for their trypanocidal activities, cytotoxicities against murine macrophages J774.1 and selectivity indices, as well as for their ligand efficiencies and structural chemical properties. To advance into their modes of action, we also describe the morphological and ultrastructural changes exerted by selected members of each compound class on the parasite Trypanosoma brucei. Our data suggest that the potential organelles targeted are either the flagellar pocket (compound 77, N-Arylpyridinium salt; 15, amino acid derivative with piperazine moieties), the endoplasmic reticulum membrane systems (37, bisquaternary bisnaphthalimide; 77, N-Arylpyridinium salt; 68, piperidine derivative), or mitochondria and kinetoplasts (88, N-Arylpyridinium salt; 68, piperidine derivative). Amino acid derivatives with fumaric acid and piperazine moieties (4, 15) weakly inhibiting cysteine proteases seem to preferentially target acidic compartments. Our results suggest that ligand efficiency indices may be helpful to learn about the relationship between potency and chemical characteristics of the compounds. Interestingly, the correlations found between the physico-chemical parameters of the selected compounds and those of commercial molecules that target specific organelles indicate that our rationale might be helpful to drive compound design toward high activities and acceptable pharmacokinetic properties for all compound families.

  19. Photonic-structured fibers assembled from cellulose nanocrystals with tunable polarized selective reflection.

    Science.gov (United States)

    Meng, Xin; Pan, Hui; Lu, Tao; Chen, Zhixin; Chen, Yanru; Zhang, Di; Zhu, Shenmin

    2018-05-14

    Fibers with self-assembled photonic structures are of special interest for their unique photonic properties and potential applications in smart textile industry. Inspired by nature, photonic-structured fibers were fabricated through the self-assembly of chiral nematic cellulose nanocrystals (CNC) and the fibers show tunable brilliant and selectively reflected colors under crossed-polarization. A simple wet-spinning method was applied to prepare composite fibers of mixed CNC matrix and polyvinyl alcohol (PVA) additions. During the processing, cholesteric CNC phase formed photonic fibers through a self-assembly process. The selective reflection color of the composite fibers in polarized condition shows a typical red-shift tendency with the increase of the PVA content, which is attributed to the increased helical pitch of the CNC. Furthermore, polarized angle can also alter the reflected colors. Owing to the excellent selective reflection properties under polarized condition, CNC-based photonic fibers are promising as the next-generation smart fibers, applied in the fields of specific display and sensing. © 2018 IOP Publishing Ltd.

  20. Host population structure and treatment frequency maintain balancing selection on drug resistance

    Science.gov (United States)

    Baskerville, Edward B.; Colijn, Caroline; Hanage, William; Fraser, Christophe; Lipsitch, Marc

    2017-01-01

    It is a truism that antimicrobial drugs select for resistance, but explaining pathogen- and population-specific variation in patterns of resistance remains an open problem. Like other common commensals, Streptococcus pneumoniae has demonstrated persistent coexistence of drug-sensitive and drug-resistant strains. Theoretically, this outcome is unlikely. We modelled the dynamics of competing strains of S. pneumoniae to investigate the impact of transmission dynamics and treatment-induced selective pressures on the probability of stable coexistence. We find that the outcome of competition is extremely sensitive to structure in the host population, although coexistence can arise from age-assortative transmission models with age-varying rates of antibiotic use. Moreover, we find that the selective pressure from antibiotics arises not so much from the rate of antibiotic use per se but from the frequency of treatment: frequent antibiotic therapy disproportionately impacts the fitness of sensitive strains. This same phenomenon explains why serotypes with longer durations of carriage tend to be more resistant. These dynamics may apply to other potentially pathogenic, microbial commensals and highlight how population structure, which is often omitted from models, can have a large impact. PMID:28835542

  1. Identification and Structure-Function Analysis of Subfamily Selective G Protein-Coupled Receptor Kinase Inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Homan, Kristoff T.; Larimore, Kelly M.; Elkins, Jonathan M.; Szklarz, Marta; Knapp, Stefan; Tesmer, John J.G. [Michigan; (Oxford)

    2015-02-13

    Selective inhibitors of individual subfamilies of G protein-coupled receptor kinases (GRKs) would serve as useful chemical probes as well as leads for therapeutic applications ranging from heart failure to Parkinson’s disease. To identify such inhibitors, differential scanning fluorimetry was used to screen a collection of known protein kinase inhibitors that could increase the melting points of the two most ubiquitously expressed GRKs: GRK2 and GRK5. Enzymatic assays on 14 of the most stabilizing hits revealed that three exhibit nanomolar potency of inhibition for individual GRKs, some of which exhibiting orders of magnitude selectivity. Most of the identified compounds can be clustered into two chemical classes: indazole/dihydropyrimidine-containing compounds that are selective for GRK2 and pyrrolopyrimidine-containing compounds that potently inhibit GRK1 and GRK5 but with more modest selectivity. The two most potent inhibitors representing each class, GSK180736A and GSK2163632A, were cocrystallized with GRK2 and GRK1, and their atomic structures were determined to 2.6 and 1.85 Å spacings, respectively. GSK180736A, developed as a Rho-associated, coiled-coil-containing protein kinase inhibitor, binds to GRK2 in a manner analogous to that of paroxetine, whereas GSK2163632A, developed as an insulin-like growth factor 1 receptor inhibitor, occupies a novel region of the GRK active site cleft that could likely be exploited to achieve more selectivity. However, neither compound inhibits GRKs more potently than their initial targets. This data provides the foundation for future efforts to rationally design even more potent and selective GRK inhibitors.

  2. Implications of structural genomics target selection strategies: Pfam5000, whole genome, and random approaches

    Energy Technology Data Exchange (ETDEWEB)

    Chandonia, John-Marc; Brenner, Steven E.

    2004-07-14

    The structural genomics project is an international effort to determine the three-dimensional shapes of all important biological macromolecules, with a primary focus on proteins. Target proteins should be selected according to a strategy which is medically and biologically relevant, of good value, and tractable. As an option to consider, we present the Pfam5000 strategy, which involves selecting the 5000 most important families from the Pfam database as sources for targets. We compare the Pfam5000 strategy to several other proposed strategies that would require similar numbers of targets. These include including complete solution of several small to moderately sized bacterial proteomes, partial coverage of the human proteome, and random selection of approximately 5000 targets from sequenced genomes. We measure the impact that successful implementation of these strategies would have upon structural interpretation of the proteins in Swiss-Prot, TrEMBL, and 131 complete proteomes (including 10 of eukaryotes) from the Proteome Analysis database at EBI. Solving the structures of proteins from the 5000 largest Pfam families would allow accurate fold assignment for approximately 68 percent of all prokaryotic proteins (covering 59 percent of residues) and 61 percent of eukaryotic proteins (40 percent of residues). More fine-grained coverage which would allow accurate modeling of these proteins would require an order of magnitude more targets. The Pfam5000 strategy may be modified in several ways, for example to focus on larger families, bacterial sequences, or eukaryotic sequences; as long as secondary consideration is given to large families within Pfam, coverage results vary only slightly. In contrast, focusing structural genomics on a single tractable genome would have only a limited impact in structural knowledge of other proteomes: a significant fraction (about 30-40 percent of the proteins, and 40-60 percent of the residues) of each proteome is classified in small

  3. Structure-guided evolution of potent and selective CHK1 inhibitors through scaffold morphing.

    Science.gov (United States)

    Reader, John C; Matthews, Thomas P; Klair, Suki; Cheung, Kwai-Ming J; Scanlon, Jane; Proisy, Nicolas; Addison, Glynn; Ellard, John; Piton, Nelly; Taylor, Suzanne; Cherry, Michael; Fisher, Martin; Boxall, Kathy; Burns, Samantha; Walton, Michael I; Westwood, Isaac M; Hayes, Angela; Eve, Paul; Valenti, Melanie; de Haven Brandon, Alexis; Box, Gary; van Montfort, Rob L M; Williams, David H; Aherne, G Wynne; Raynaud, Florence I; Eccles, Suzanne A; Garrett, Michelle D; Collins, Ian

    2011-12-22

    Pyrazolopyridine inhibitors with low micromolar potency for CHK1 and good selectivity against CHK2 were previously identified by fragment-based screening. The optimization of the pyrazolopyridines to a series of potent and CHK1-selective isoquinolines demonstrates how fragment-growing and scaffold morphing strategies arising from a structure-based understanding of CHK1 inhibitor binding can be combined to successfully progress fragment-derived hit matter to compounds with activity in vivo. The challenges of improving CHK1 potency and selectivity, addressing synthetic tractability, and achieving novelty in the crowded kinase inhibitor chemical space were tackled by multiple scaffold morphing steps, which progressed through tricyclic pyrimido[2,3-b]azaindoles to N-(pyrazin-2-yl)pyrimidin-4-amines and ultimately to imidazo[4,5-c]pyridines and isoquinolines. A potent and highly selective isoquinoline CHK1 inhibitor (SAR-020106) was identified, which potentiated the efficacies of irinotecan and gemcitabine in SW620 human colon carcinoma xenografts in nude mice.

  4. Surface science study of selective ethylene epoxidation catalyzed by the Ag(110) surface: Structural sensitivity

    International Nuclear Information System (INIS)

    Campbell, C.T.

    1984-01-01

    The selective oxidation of ethylene to ethylene epoxide (C 2 H 4 +1/2O 2 →C 2 H 4 O) over Ag is the simplest example of kinetically controlled, selective heterogeneous catalysis. We have studied the steady-state kinetics and selectivity of this reaction for the first time on a clean, well-characterized Ag(110) surface by using a special apparatus which allows rapid (approx.20 s) transfer between a high-pressure catalytic microreactor and an ultrahigh vacuum surface analysis (AES, XPS, LEED, TDS) chamber. The effects of temperature and reactant pressures upon the rate and selectivity are virtually identical on Ag(110) and supported, high surface area Ag catalysts. The absolute specific rate (per Ag surface atom) is, however, some 100-fold higher for Ag(110) than for high surface area catalysts. This is related to the well-known structural sensitivity of this reaction. It is postulated that a small percentage of (110) planes (or [110]-like sites) are responsible for most of the catalytic activity of high surface area catalysts. The high activity of the (110) plane is attributed to its high sticking probability for dissociative oxygen adsorption, since the rate of ethylene epoxidation is shown in a related work [Ref. 1: C. T. Campbell and M. T. Paffett, Surf. Sci. (in press)] to be proportional to the coverage of atomically adsorbed oxygen at constant temperature and ethylene pressure

  5. Practical guidelines to select and scale earthquake records for nonlinear response history analysis of structures

    Science.gov (United States)

    Kalkan, Erol; Chopra, Anil K.

    2010-01-01

    Earthquake engineering practice is increasingly using nonlinear response history analysis (RHA) to demonstrate performance of structures. This rigorous method of analysis requires selection and scaling of ground motions appropriate to design hazard levels. Presented herein is a modal-pushover-based scaling (MPS) method to scale ground motions for use in nonlinear RHA of buildings and bridges. In the MPS method, the ground motions are scaled to match (to a specified tolerance) a target value of the inelastic deformation of the first-'mode' inelastic single-degree-of-freedom (SDF) system whose properties are determined by first-'mode' pushover analysis. Appropriate for first-?mode? dominated structures, this approach is extended for structures with significant contributions of higher modes by considering elastic deformation of second-'mode' SDF system in selecting a subset of the scaled ground motions. Based on results presented for two bridges, covering single- and multi-span 'ordinary standard' bridge types, and six buildings, covering low-, mid-, and tall building types in California, the accuracy and efficiency of the MPS procedure are established and its superiority over the ASCE/SEI 7-05 scaling procedure is demonstrated.

  6. Price and Structure Risks Consideration when Selecting a Marketing Strategy for an Agricultural Enterprise

    Directory of Open Access Journals (Sweden)

    Shiyan Dmytro V.

    2013-11-01

    Full Text Available The goal of the article lies in development and approval of the indicator of complex assessment of the level of price and structure risks of agricultural enterprises with the further goal of selecting a marketing strategy. It was established in the result of the study that agricultural enterprises with a high price and structure risk ratio have high indicators of economic efficiency compared to the groups with a low value of this indicator. At the same time, major enterprises (mostly agro-holdings at a certain stage, which corresponds with the set critical size of the area or livestock, have a possibility to diversify production and, consequently, reduce the price and structure risk ratio. Further studies would deal with establishing groups of agricultural enterprises on the basis of differences in economic efficiency by selected criteria (profitability of realisation of products, profit per 1 hectare and crop capacity and livestock productivity, that result not from the territorial and geographical location, but from specific features of formation of the market of agrarian products of Ukraine.

  7. Define Colony Number of Subterranean Termites Coptotermes gestroi (Isoptera: Rhinotermitidae) in Selected Infested Structures

    International Nuclear Information System (INIS)

    Abdul Hafiz Abdul Majid; Abu Hassan Ahmad

    2015-01-01

    Termites are one of the social insects living in large colonies that can cause economic loss. The objective of this study was to estimate foraging territory of infested subterranean termites on building structure. A mark-recapture study was conducted on eight Coptotermes gestroi colonies located at selected infested building structures in Penang, Malaysia. From the foraging study, the population of C. gestroi was estimated to be within the range of 106,592±6,968 to 4,185,000±2,127,328. Additionally, the foraging territory was from 13 to 300 m 2 of the infested building structures. Meanwhile the maximum foraging distance was from 4 to 30 m of the infested structures. The results indicated that each of the building structures was infested by a single colony. This study also showed that the triple mark recapture technique used to estimate the population size of the termite colony was capable of providing rough estimates of foraging population of C. gestroi. (author)

  8. Evaluation of mechanical properties in metal wire mesh supported selective catalytic reduction (SCR) catalyst structures

    Science.gov (United States)

    Rajath, S.; Siddaraju, C.; Nandakishora, Y.; Roy, Sukumar

    2018-04-01

    The objective of this research is to evaluate certain specific mechanical properties of certain stainless steel wire mesh supported Selective catalytic reduction catalysts structures wherein the physical properties of the metal wire mesh and also its surface treatments played vital role thereby influencing the mechanical properties. As the adhesion between the stainless steel wire mesh and the catalyst material determines the bond strength and the erosion resistance of catalyst structures, surface modifications of the metal- wire mesh structure in order to facilitate the interface bonding is therefore very important to realize enhanced level of mechanical properties. One way to enhance such adhesion properties, the stainless steel wire mesh is treated with the various acids, i.e., chromic acid, phosphoric acid including certain mineral acids and combination of all those in various molar ratios that could generate surface active groups on metal surface that promotes good interface structure between the metal- wire mesh and metal oxide-based catalyst material and then the stainless steel wire mesh is dipped in the glass powder slurry containing some amount of organic binder. As a result of which the said catalyst material adheres to the metal-wire mesh surface more effectively that improves the erosion profile of supported catalysts structure including bond strength.

  9. Joint Bayesian variable and graph selection for regression models with network-structured predictors

    Science.gov (United States)

    Peterson, C. B.; Stingo, F. C.; Vannucci, M.

    2015-01-01

    In this work, we develop a Bayesian approach to perform selection of predictors that are linked within a network. We achieve this by combining a sparse regression model relating the predictors to a response variable with a graphical model describing conditional dependencies among the predictors. The proposed method is well-suited for genomic applications since it allows the identification of pathways of functionally related genes or proteins which impact an outcome of interest. In contrast to previous approaches for network-guided variable selection, we infer the network among predictors using a Gaussian graphical model and do not assume that network information is available a priori. We demonstrate that our method outperforms existing methods in identifying network-structured predictors in simulation settings, and illustrate our proposed model with an application to inference of proteins relevant to glioblastoma survival. PMID:26514925

  10. Benzazepines: Structure-activity relationships between D1 receptor blockade and selected pharmacological effects

    International Nuclear Information System (INIS)

    Iorio, L.C.; Billiard, W.; Gold, E.H.

    1986-01-01

    This chapter describes the displacement of 3 H-23390 and 3 H-spiperone binding by dopamine agonists and antagonists. The authors undertook an evaluation of the ability of selected analogs of SCH 23390 to displace 3 H-SCH 23390 and 3 H-spiperone. Structure-activity relationships of SCH 23390 analogs: 7-position substituents, is shown. It is shown that, in general, benzazepines with a variety of substituents in the 7-position retain their selectivity for D 1 sites. Substituents at the 8-position and at the N-position are also discussed. The authors determine a correlation between displacement of 3 H-SCH 23390 and blockade of dopamine-sensitive adenylate cyclase (DSAC). These effects and inhibition of conditioned avoidance responsing (CAS) in rats was also studied. A detailed evaluation is presented of the effects of SCH 23390 and haloperidol in the Inclined Screen and CAR tests

  11. Magnetically-focusing biochip structures for high-speed active biosensing with improved selectivity

    Science.gov (United States)

    Yoo, Haneul; Lee, Dong Jun; Kim, Daesan; Park, Juhun; Chen, Xing; Hong, Seunghun

    2018-06-01

    We report a magnetically-focusing biochip structure enabling a single layered magnetic trap-and-release cycle for biosensors with an improved detection speed and selectivity. Here, magnetic beads functionalized with specific receptor molecules were utilized to trap target molecules in a solution and transport actively to and away from the sensor surfaces to enhance the detection speed and reduce the non-specific bindings, respectively. Using our method, we demonstrated the high speed detection of IL-13 antigens with the improved detection speed by more than an order of magnitude. Furthermore, the release step in our method was found to reduce the non-specific bindings and improve the selectivity and sensitivity of biosensors. This method is a simple but powerful strategy and should open up various applications such as ultra-fast biosensors for point-of-care services.

  12. A hybrid algorithm for selecting head-related transfer function based on similarity of anthropometric structures

    Science.gov (United States)

    Zeng, Xiang-Yang; Wang, Shu-Guang; Gao, Li-Ping

    2010-09-01

    As the basic data for virtual auditory technology, head-related transfer function (HRTF) has many applications in the areas of room acoustic modeling, spatial hearing and multimedia. How to individualize HRTF fast and effectively has become an opening problem at present. Based on the similarity and relativity of anthropometric structures, a hybrid HRTF customization algorithm, which has combined the method of principal component analysis (PCA), multiple linear regression (MLR) and database matching (DM), has been presented in this paper. The HRTFs selected by both the best match and the worst match have been applied into obtaining binaurally auralized sounds, which are then used for subjective listening experiments and the results are compared. For the area in the horizontal plane, the localization results have shown that the selection of HRTFs can enhance the localization accuracy and can also abate the problem of front-back confusion.

  13. X-ray Tomography Characterisation of Lattice Structures Processed by Selective Electron Beam Melting

    Directory of Open Access Journals (Sweden)

    Everth Hernández-Nava

    2017-08-01

    Full Text Available Metallic lattice structures intentionally contain open porosity; however, they can also contain unwanted closed porosity within the structural members. The entrained porosity and defects within three different geometries of Ti-6Al-4V lattices, fabricated by Selective Electron Beam Melting (SEBM, is assessed from X-ray computed tomography (CT scans. The results suggest that horizontal struts that are built upon loose powder show particularly high (~20 × 10−3 vol % levels of pores, as do nodes at which many (in our case 24 struts meet. On the other hand, for struts more closely aligned (0° to 54° to the build direction, the fraction of porosity appears to be much lower (~0.17 × 10−3% arising mainly from pores contained within the original atomised powder particles.

  14. Optimal Scheme Selection of Agricultural Production Structure Adjustment - Based on DEA Model; Punjab (Pakistan)

    Institute of Scientific and Technical Information of China (English)

    Zeeshan Ahmad; Meng Jun; Muhammad Abdullah; Mazhar Nadeem Ishaq; Majid Lateef; Imran Khan

    2015-01-01

    This paper used the modern evaluation method of DEA (Data Envelopment Analysis) to assess the comparative efficiency and then on the basis of this among multiple schemes chose the optimal scheme of agricultural production structure adjustment. Based on the results of DEA model, we dissected scale advantages of each discretionary scheme or plan. We examined scale advantages of each discretionary scheme, tested profoundly a definitive purpose behind not-DEA efficient, which elucidated the system and methodology to enhance these discretionary plans. At the end, another method had been proposed to rank and select the optimal scheme. The research was important to guide the practice if the modification of agricultural production industrial structure was carried on.

  15. Population genetic structure and natural selection of Plasmodium falciparum apical membrane antigen-1 in Myanmar isolates.

    Science.gov (United States)

    Kang, Jung-Mi; Lee, Jinyoung; Moe, Mya; Jun, Hojong; Lê, Hương Giang; Kim, Tae Im; Thái, Thị Lam; Sohn, Woon-Mok; Myint, Moe Kyaw; Lin, Khin; Shin, Ho-Joon; Kim, Tong-Soo; Na, Byoung-Kuk

    2018-02-07

    Plasmodium falciparum apical membrane antigen-1 (PfAMA-1) is one of leading blood stage malaria vaccine candidates. However, genetic variation and antigenic diversity identified in global PfAMA-1 are major hurdles in the development of an effective vaccine based on this antigen. In this study, genetic structure and the effect of natural selection of PfAMA-1 among Myanmar P. falciparum isolates were analysed. Blood samples were collected from 58 Myanmar patients with falciparum malaria. Full-length PfAMA-1 gene was amplified by polymerase chain reaction and cloned into a TA cloning vector. PfAMA-1 sequence of each isolate was sequenced. Polymorphic characteristics and effect of natural selection were analysed with using DNASTAR, MEGA4, and DnaSP programs. Polymorphic nature and natural selection in 459 global PfAMA-1 were also analysed. Thirty-seven different haplotypes of PfAMA-1 were identified in 58 Myanmar P. falciparum isolates. Most amino acid changes identified in Myanmar PfAMA-1 were found in domains I and III. Overall patterns of amino acid changes in Myanmar PfAMA-1 were similar to those in global PfAMA-1. However, frequencies of amino acid changes differed by country. Novel amino acid changes in Myanmar PfAMA-1 were also identified. Evidences for natural selection and recombination event were observed in global PfAMA-1. Among 51 commonly identified amino acid changes in global PfAMA-1 sequences, 43 were found in predicted RBC-binding sites, B-cell epitopes, or IUR regions. Myanmar PfAMA-1 showed similar patterns of nucleotide diversity and amino acid polymorphisms compared to those of global PfAMA-1. Balancing natural selection and intragenic recombination across PfAMA-1 are likely to play major roles in generating genetic diversity in global PfAMA-1. Most common amino acid changes in global PfAMA-1 were located in predicted B-cell epitopes where high levels of nucleotide diversity and balancing natural selection were found. These results highlight the

  16. Effect of selective logging on floristic and structural composition in a forest fragment from Amazon Biome

    Directory of Open Access Journals (Sweden)

    Karen Janones da Rocha

    2017-04-01

    Full Text Available This study was conducted in one region of a Seasonal Semideciduous Forest located in Tapurah (Mato Grosso State, Brazil with the aim of studying its floristic and structural composition. The fixed area method was applied to 10 × 250 m clusters, allocating and measuring five clusters with five subunits of 500 m² each. Species with a diameter at breast height greater than or equal to 10 cm were considered, and the sample sufficiency of the floristic survey was verified by a species accumulation curve. The similarities between the sample subunits were calculated by the Jaccard Similarity Index, and the species diversity with the Shannon Diversity Index and Pielou Evenness Index. The horizontal vegetation structure was characterized by density, frequency, dominance and the values of ecological importance, and diametric distribution were assessed by the Spiegel procedure. The families Vochysiaceae, Fabaceae and Sapindaceae were highly represented, and Qualea paraensis, Aspidosperma discolor and Matayba arborescens were the most important species. A high diversity and low ecological dominance were found, and the diametric structure of the trees presented a negative exponential distribution. In general, the structure, floristic composition and richness of vegetation correspond to a forest with stable and autoregenerative community after selective logging.

  17. Selection of flowing liquid lead target structural materials for accelerator driven transmutation applications

    International Nuclear Information System (INIS)

    Park, J.J.; Buksa, J.J.

    1994-01-01

    The beam entry window and container for a liquid lead spallation target will be exposed to high fluxes of protons and neutrons that are both higher in magnitude and energy than have been experienced in proton accelerators and fission reactors, as well as in a corrosive environment. The structural material of the target should have a good compatibility with liquid lead, a sufficient mechanical strength at elevated temperatures, a good performance under an intense irradiation environment, and a low neutron absorption cross section; these factors have been used to rank the applicability of a wide range of materials for structural containment Nb-1Zr has been selected for use as the structural container for the LANL ABC/ATW molten lead target. Corrosion and mass transfer behavior for various candidate structural materials in liquid lead are reviewed, together with the beneficial effects of inhibitors and various coatings to protect substrate against liquid lead corrosion. Mechanical properties of some candidate materials at elevated temperatures and the property changes resulting from 800 MeV proton irradiation are also reviewed

  18. Femtosecond laser fabricated spike structures for selective control of cellular behavior.

    Science.gov (United States)

    Schlie, Sabrina; Fadeeva, Elena; Koch, Jürgen; Ngezahayo, Anaclet; Chichkov, Boris N

    2010-09-01

    In this study we investigate the potential of femtosecond laser generated micrometer sized spike structures as functional surfaces for selective cell controlling. The spike dimensions as well as the average spike to spike distance can be easily tuned by varying the process parameters. Moreover, negative replications in soft materials such as silicone elastomer can be produced. This allows tailoring of wetting properties of the spike structures and their negative replicas representing a reduced surface contact area. Furthermore, we investigated material effects on cellular behavior. By comparing human fibroblasts and SH-SY5Y neuroblastoma cells we found that the influence of the material was cell specific. The cells not only changed their morphology, but also the cell growth was affected. Whereas, neuroblastoma cells proliferated at the same rate on the spike structures as on the control surfaces, the proliferation of fibroblasts was reduced by the spike structures. These effects can result from the cell specific adhesion patterns as shown in this work. These findings show a possibility to design defined surface microstructures, which could control cellular behavior in a cell specific manner.

  19. Mechanical Properties of Optimized Diamond Lattice Structure for Bone Scaffolds Fabricated via Selective Laser Melting

    Science.gov (United States)

    Zhang, David Z.; Zhang, Peng; Zhao, Miao; Jafar, Salman

    2018-01-01

    Developments in selective laser melting (SLM) have enabled the fabrication of periodic cellular lattice structures characterized by suitable properties matching the bone tissue well and by fluid permeability from interconnected structures. These multifunctional performances are significantly affected by cell topology and constitutive properties of applied materials. In this respect, a diamond unit cell was designed in particular volume fractions corresponding to the host bone tissue and optimized with a smooth surface at nodes leading to fewer stress concentrations. There were 33 porous titanium samples with different volume fractions, from 1.28 to 18.6%, manufactured using SLM. All of them were performed under compressive load to determine the deformation and failure mechanisms, accompanied by an in-situ approach using digital image correlation (DIC) to reveal stress–strain evolution. The results showed that lattice structures manufactured by SLM exhibited comparable properties to those of trabecular bone, avoiding the effects of stress-shielding and increasing longevity of implants. The curvature of optimized surface can play a role in regulating the relationship between density and mechanical properties. Owing to the release of stress concentration from optimized surface, the failure mechanism of porous titanium has been changed from the pattern of bottom-up collapse by layer (or cell row) to that of the diagonal (45°) shear band, resulting in the significant enhancement of the structural strength. PMID:29510492

  20. Mechanical Properties of Optimized Diamond Lattice Structure for Bone Scaffolds Fabricated via Selective Laser Melting.

    Science.gov (United States)

    Liu, Fei; Zhang, David Z; Zhang, Peng; Zhao, Miao; Jafar, Salman

    2018-03-03

    Developments in selective laser melting (SLM) have enabled the fabrication of periodic cellular lattice structures characterized by suitable properties matching the bone tissue well and by fluid permeability from interconnected structures. These multifunctional performances are significantly affected by cell topology and constitutive properties of applied materials. In this respect, a diamond unit cell was designed in particular volume fractions corresponding to the host bone tissue and optimized with a smooth surface at nodes leading to fewer stress concentrations. There were 33 porous titanium samples with different volume fractions, from 1.28 to 18.6%, manufactured using SLM. All of them were performed under compressive load to determine the deformation and failure mechanisms, accompanied by an in-situ approach using digital image correlation (DIC) to reveal stress-strain evolution. The results showed that lattice structures manufactured by SLM exhibited comparable properties to those of trabecular bone, avoiding the effects of stress-shielding and increasing longevity of implants. The curvature of optimized surface can play a role in regulating the relationship between density and mechanical properties. Owing to the release of stress concentration from optimized surface, the failure mechanism of porous titanium has been changed from the pattern of bottom-up collapse by layer (or cell row) to that of the diagonal (45°) shear band, resulting in the significant enhancement of the structural strength.

  1. Structural Plasticity of Malaria Dihydroorotate Dehydrogenase Allows Selective Binding of Diverse Chemical Scaffolds

    International Nuclear Information System (INIS)

    Deng, Xiaoyi; Gujjar, Ramesh; El Mazouni, Farah; Kaminsky, Werner; Malmquist, Nicholas A.; Goldsmith, Elizabeth J.; Rathod, Pradipsinh K.; Phillips, Margaret A.

    2009-01-01

    Malaria remains a major global health burden and current drug therapies are compromised by resistance. Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH) was validated as a new drug target through the identification of potent and selective triazolopyrimidine-based DHODH inhibitors with anti-malarial activity in vivo. Here we report x-ray structure determination of PfDHODH bound to three inhibitors from this series, representing the first of the enzyme bound to malaria specific inhibitors. We demonstrate that conformational flexibility results in an unexpected binding mode identifying a new hydrophobic pocket on the enzyme. Importantly this plasticity allows PfDHODH to bind inhibitors from different chemical classes and to accommodate inhibitor modifications during lead optimization, increasing the value of PfDHODH as a drug target. A second discovery, based on small molecule crystallography, is that the triazolopyrimidines populate a resonance form that promotes charge separation. These intrinsic dipoles allow formation of energetically favorable H-bond interactions with the enzyme. The importance of delocalization to binding affinity was supported by site-directed mutagenesis and the demonstration that triazolopyrimidine analogs that lack this intrinsic dipole are inactive. Finally, the PfDHODH-triazolopyrimidine bound structures provide considerable new insight into species-selective inhibitor binding in this enzyme family. Together, these studies will directly impact efforts to exploit PfDHODH for the development of anti-malarial chemotherapy.

  2. Novel sst2-selective somatostatin agonists. Three-dimensional consensus structure by NMR

    Science.gov (United States)

    Grace, Christy Rani R.; Erchegyi, Judit; Koerber, Steven C.; Reubi, Jean Claude; Rivier, Jean; Riek, Roland

    2008-01-01

    The three-dimensional NMR structures of six octapeptide agonist analogues of somatostatin (SRIF) in the free form are described. These analogues, with the basic sequence H-DPhe/Phe2-c[Cys3-Xxx7-DTrp8-Lys9-Thr10-Cys14]-Thr-NH2 (the numbering refers to the position in native SRIF), with Xxx7 being Ala/Aph, exhibit potent and highly selective binding to human SRIF type 2 (sst2) receptors. The backbone of these sst2-selective analogues have the usual type-II’ β-turn reported in the literature for sst2/3/5-subtype-selective analogues. Correlating biological results and NMR studies led to the identification of the side chains of DPhe2, DTrp8 and Lys9 as the necessary components of the sst2 pharmacophore. This is the first study to show that the aromatic ring at position 7 (Phe7) is not critical for sst2 binding and that it plays an important role in sst3 and sst5 binding. This pharmacophore is therefore different from that proposed by others for sst2/3/5 analogues. PMID:16854054

  3. Population structure, genetic variation and linkage disequilibrium in perennial ryegrass populations divergently selected for freezing tolerance

    Directory of Open Access Journals (Sweden)

    Mallikarjuna Rao eKovi

    2015-11-01

    Full Text Available Low temperature is one of the abiotic stresses seriously affecting the growth of perennial ryegrass (Lolium perenne L. Understanding the genetic control of freezing tolerance would aid in the development of cultivars of perennial ryegrass with improved adaptation to frost. A total number of 80 individuals (24 of High frost [HF]; 29 of Low frost [LF] and 27 of Unselected [US] from the second generation of the two divergently selected populations and an unselected control population were genotyped using 278 genome-wide SNPs derived from Lolium perenne L. transcriptome sequence. Our studies showed that the HF and LF populations are very divergent after selection for freezing tolerance, whereas the HF and US populations are more similar. Linkage disequilibrium (LD decay varied across the seven chromosomes and the conspicuous pattern of LD between the HF and LF population confirmed their divergence in freezing tolerance. Furthermore, two Fst outlier methods; finite island model (fdist by LOSITAN and hierarchical structure model using ARLEQUIN detected six loci under directional selection. These outlier loci are most probably linked to genes involved in freezing tolerance, cold adaptation and abiotic stress and might be the potential marker resources for breeding perennial ryegrass cultivars with improved freezing tolerance.

  4. Population genetic structure and natural selection of apical membrane antigen-1 in Plasmodium vivax Korean isolates.

    Science.gov (United States)

    Kang, Jung-Mi; Lee, Jinyoung; Cho, Pyo-Yun; Moon, Sung-Ung; Ju, Hye-Lim; Ahn, Seong Kyu; Sohn, Woon-Mok; Lee, Hyeong-Woo; Kim, Tong-Soo; Na, Byoung-Kuk

    2015-11-16

    Plasmodium vivax apical membrane antigen-1 (PvAMA-1) is a leading candidate antigen for blood stage malaria vaccine. However, antigenic variation is a major obstacle in the development of an effective vaccine based on this antigen. In this study, the genetic structure and the effect of natural selection of PvAMA-1 among Korean P. vivax isolates were analysed. Blood samples were collected from 66 Korean patients with vivax malaria. The entire PvAMA-1 gene was amplified by polymerase chain reaction and cloned into a TA cloning vector. The PvAMA-1 sequence of each isolate was sequenced and the polymorphic characteristics and effect of natural selection were analysed using the DNASTAR, MEGA4, and DnaSP programs. Thirty haplotypes of PvAMA-1, which were further classified into seven different clusters, were identified in the 66 Korean P. vivax isolates. Domain II was highly conserved among the sequences, but substantial nucleotide diversity was observed in domains I and III. The difference between the rates of non-synonymous and synonymous mutations suggested that the gene has evolved under natural selection. No strong evidence indicating balancing or positive selection on PvAMA-1 was identified. Recombination may also play a role in the resulting genetic diversity of PvAMA-1. This study is the first comprehensive analysis of nucleotide diversity across the entire PvAMA-1 gene using a single population sample from Korea. Korean PvAMA-1 had limited genetic diversity compared to PvAMA-1 in global isolates. The overall pattern of genetic polymorphism of Korean PvAMA-1 differed from other global isolates and novel amino acid changes were also identified in Korean PvAMA-1. Evidences for natural selection and recombination event were observed, which is likely to play an important role in generating genetic diversity across the PvAMA-1. These results provide useful information for the understanding the population structure of P. vivax circulating in Korea and have important

  5. Structure-Activity Relationships of Pentacyclic Triterpenoids as Potent and Selective Inhibitors against Human Carboxylesterase 1

    Directory of Open Access Journals (Sweden)

    Li-Wei Zou

    2017-06-01

    Full Text Available Human carboxylesterase 1 (hCE1, one of the most important serine hydrolases distributed in liver and adipocytes, plays key roles in endobiotic homeostasis and xenobiotic metabolism. This study aimed to find potent and selective inhibitors against hCE1 from phytochemicals and their derivatives. To this end, a series of natural triterpenoids were collected and their inhibitory effects against human carboxylesterases (hCEs were assayed using D-Luciferin methyl ester (DME and 6,8-dichloro-9,9-dimethyl-7-oxo-7,9-dihydroacridin-2-yl benzoate (DDAB as specific optical substrate for hCE1, and hCE2, respectively. Following screening of a series of natural triterpenoids, oleanolic acid (OA, and ursolic acid (UA were found with strong inhibitory effects on hCE1 and relative high selectivity over hCE2. In order to get the highly selective and potent inhibitors of hCE1, a series of OA and UA derivatives were synthesized from OA and UA by chemical modifications including oxidation, reduction, esterification, and amidation. The inhibitory effects of these derivatives on hCEs were assayed and the structure-activity relationships of tested triterpenoids as hCE1 inhibitors were carefully investigated. The results demonstrated that the carbonyl group at the C-28 site is essential for hCE1 inhibition, the modifications of OA or UA at this site including esters, amides and alcohols are unbeneficial for hCE1 inhibition. In contrast, the structural modifications on OA and UA at other sites, such as converting the C-3 hydroxy group to 3-O-β-carboxypropionyl (compounds 20 and 22, led to a dramatically increase of the inhibitory effects against hCE1 and very high selectivity over hCE2. 3D-QSAR analysis of all tested triterpenoids including OA and UA derivatives provide new insights into the fine relationships linking between the inhibitory effects on hCE1 and the steric-electrostatic properties of triterpenoids. Furthermore, both inhibition kinetic analyses and docking

  6. Structure and function based design of Plasmodium-selective proteasome inhibitors

    Science.gov (United States)

    Li, Hao; O'Donoghue, Anthony J.; van der Linden, Wouter A.; Xie, Stanley C.; Yoo, Euna; Foe, Ian T.; Tilley, Leann; Craik, Charles S.; da Fonseca, Paula C. A.; Bogyo, Matthew

    2016-01-01

    The proteasome is a multi-component protease complex responsible for regulating key processes such as the cell cycle and antigen presentation1. Compounds that target the proteasome are potentially valuable tools for the treatment of pathogens that depend on proteasome function for survival and replication. In particular, proteasome inhibitors have been shown to be toxic for the malaria parasite Plasmodium falciparum at all stages of its life cycle2-5. Most compounds that have been tested against the parasite also inhibit the mammalian proteasome resulting in toxicity that precludes their use as therapeutic agents2,6. Therefore, better definition of the substrate specificity and structural properties of the Plasmodium proteasome could enable the development of compounds with sufficient selectivity to allow their use as anti-malarial agents. To accomplish this goal, we used a substrate profiling method to uncover differences in the specificities of the human and P. falciparum proteasome. We designed inhibitors based on amino acid preferences specific to the parasite proteasome, and found that they preferentially inhibit the β 2 subunit. We determined the structure of the P. falciparum 20S proteasome bound to the inhibitor using cryo-electron microscopy (cryo-EM) and single particle analysis, to a resolution of 3.6 Å. These data reveal the unusually open P. falciparum β2 active site and provide valuable information regarding active site architecture that can be used to further refine inhibitor design. Furthermore, consistent with the recent finding that the proteasome is important for stress pathways associated with resistance of artemisinin (ART) family anti-malarials7,8, we observed growth inhibition synergism with low doses of this β 2 selective inhibitor in ART sensitive and resistant parasites. Finally, we demonstrated that a parasite selective inhibitor could be used to attenuate parasite growth in vivo without significant toxicity to the host. Thus, the

  7. Structure- and function-based design of Plasmodium-selective proteasome inhibitors.

    Science.gov (United States)

    Li, Hao; O'Donoghue, Anthony J; van der Linden, Wouter A; Xie, Stanley C; Yoo, Euna; Foe, Ian T; Tilley, Leann; Craik, Charles S; da Fonseca, Paula C A; Bogyo, Matthew

    2016-02-11

    The proteasome is a multi-component protease complex responsible for regulating key processes such as the cell cycle and antigen presentation. Compounds that target the proteasome are potentially valuable tools for the treatment of pathogens that depend on proteasome function for survival and replication. In particular, proteasome inhibitors have been shown to be toxic for the malaria parasite Plasmodium falciparum at all stages of its life cycle. Most compounds that have been tested against the parasite also inhibit the mammalian proteasome, resulting in toxicity that precludes their use as therapeutic agents. Therefore, better definition of the substrate specificity and structural properties of the Plasmodium proteasome could enable the development of compounds with sufficient selectivity to allow their use as anti-malarial agents. To accomplish this goal, here we use a substrate profiling method to uncover differences in the specificities of the human and P. falciparum proteasome. We design inhibitors based on amino-acid preferences specific to the parasite proteasome, and find that they preferentially inhibit the β2-subunit. We determine the structure of the P. falciparum 20S proteasome bound to the inhibitor using cryo-electron microscopy and single-particle analysis, to a resolution of 3.6 Å. These data reveal the unusually open P. falciparum β2 active site and provide valuable information about active-site architecture that can be used to further refine inhibitor design. Furthermore, consistent with the recent finding that the proteasome is important for stress pathways associated with resistance of artemisinin family anti-malarials, we observe growth inhibition synergism with low doses of this β2-selective inhibitor in artemisinin-sensitive and -resistant parasites. Finally, we demonstrate that a parasite-selective inhibitor could be used to attenuate parasite growth in vivo without appreciable toxicity to the host. Thus, the Plasmodium proteasome is a

  8. Allocating structure to function: the strong links between neuroplasticity and natural selection

    Directory of Open Access Journals (Sweden)

    Michael L Anderson

    2014-01-01

    Full Text Available A central question in brain evolution is how species-typical behaviors, and the neural function-structure mappings supporting them, can be acquired and inherited. Advocates of brain modularity, in its different incarnations across scientific subfields, argue that natural selection must target domain-dedicated, separately modifiable neural subsystems, resulting in genetically-specified functional modules. In such modular systems, specification of neuron number and functional connectivity are necessarily linked. Mounting evidence, however, from allometric, developmental, comparative, systems-physiological, neuroimaging and neurological studies suggests that brain elements are used and reused in multiple functional systems. This variable allocation can be seen in short-term neuromodulation, in neuroplasticity over the lifespan and in response to damage. We argue that the same processes are evident in brain evolution. Natural selection must preserve behavioral functions that may co-locate in variable amounts with other functions. In genetics, the uses and problems of pleiotropy, the re-use of genes in multiple networks have been much discussed, but this issue has been sidestepped in neural systems by the invocation of modules. Here we highlight the interaction between evolutionary and developmental mechanisms to produce distributed and overlapping functional architectures in the brain. These adaptive mechanisms must be robust to perturbations that might disrupt critical information processing and action selection, but must also recognize useful new sources of information arising from internal genetic or environmental variability, when those appear. These contrasting properties of robustness and evolvability have been discussed for the basic organization of body plan and fundamental cell physiology. Here we extend them to the evolution and development, evo-devo, of brain structure.

  9. Characterization of structure and function of ZS-9, a K+ selective ion trap.

    Directory of Open Access Journals (Sweden)

    Fiona Stavros

    Full Text Available Hyperkalemia, a condition in which serum potassium ions (K+ exceed 5.0 mmol/L, is a common electrolyte disorder associated with substantial morbidity. Current methods of managing hyperkalemia, including organic polymer resins such as sodium polystyrene sulfonate (SPS, are poorly tolerated and/or not effective. Sodium zirconium cyclosilicate (ZS-9 is under clinical development as an orally administered, non-absorbed, novel, inorganic microporous zirconium silicate compound that selectively removes excess K+ in vivo. The development, structure and ion exchange properties of ZS-9 and its hypothesized mechanism of action are described. Based on calculation of the interatomic distances between the atoms forming the ZS-9 micropores, the size of the pore opening was determined to be ∼ 3 Å (∼ diameter of unhydrated K+. Unlike nonspecific organic polymer resins like SPS, the ZS-9 K+ exchange capacity (KEC was unaffected by the presence of calcium (Ca2+ or magnesium ions (Mg2+ and showed>25-fold selectivity for K+ over either Ca2+ or Mg2+. Conversely, the selectivity of SPS for K+ was only 0.2-0.3 times its selectivity for Ca2+ or Mg2+in mixed ionic media. It is hypothesized that the high K+ specificity of ZS-9 is attributable to the chemical composition and diameter of the micropores, which possibly act in an analogous manner to the selectivity filter utilized by physiologic K+ channels. This hypothesized mechanism of action is supported by the multi-ion exchange studies. The effect of pH on the KEC of ZS-9 was tested in different media buffered to mimic different portions of the human gastrointestinal tract. Rapid K+ uptake was observed within 5 minutes - mainly in the simulated small intestinal and large intestinal fluids, an effect that was sustained for up to 1 hour. If approved, ZS-9 will represent a novel, first-in-class therapy for hyperkalemia with improved capacity, selectivity, and speed for entrapping K+ when compared to currently

  10. Serial data acquisition for the X-ray plasma diagnostics with selected GEM detector structures

    International Nuclear Information System (INIS)

    Czarski, T.; Chernyshova, M.; Pozniak, K.T.; Kasprowicz, G.; Zabolotny, W.; Kolasinski, P.; Krawczyk, R.; Wojenski, A.; Zienkiewicz, P.

    2015-01-01

    The measurement system based on GEM—Gas Electron Multiplier detector is developed for X-ray diagnostics of magnetic confinement tokamak plasmas. The paper is focused on the measurement subject and describes the fundamental data processing to obtain reliable characteristics (histograms) useful for physicists. The required data processing have two steps: 1—processing in the time domain, i.e. events selections for bunches of coinciding clusters, 2—processing in the planar space domain, i.e. cluster identification for the given detector structure. So, it is the software part of the project between the electronic hardware and physics applications. The whole project is original and it was developed by the paper authors. The previous version based on 1-D GEM detector was applied for the high-resolution X-ray crystal spectrometer KX1 in the JET tokamak. The current version considers 2-D detector structures for the new data acquisition system. The fast and accurate mode of data acquisition implemented in the hardware in real time can be applied for the dynamic plasma diagnostics. Several detector structures with single-pixel sensors and multi-pixel (directional) sensors are considered for two-dimensional X-ray imaging. Final data processing is presented by histograms for selected range of position, time interval and cluster charge values. Exemplary radiation source properties are measured by the basic cumulative characteristics: the cluster position distribution and cluster charge value distribution corresponding to the energy spectra. A shorter version of this contribution is due to be published in PoS at: 1 st EPS conference on Plasma Diagnostics

  11. Serial data acquisition for the X-ray plasma diagnostics with selected GEM detector structures

    Science.gov (United States)

    Czarski, T.; Chernyshova, M.; Pozniak, K. T.; Kasprowicz, G.; Zabolotny, W.; Kolasinski, P.; Krawczyk, R.; Wojenski, A.; Zienkiewicz, P.

    2015-10-01

    The measurement system based on GEM—Gas Electron Multiplier detector is developed for X-ray diagnostics of magnetic confinement tokamak plasmas. The paper is focused on the measurement subject and describes the fundamental data processing to obtain reliable characteristics (histograms) useful for physicists. The required data processing have two steps: 1—processing in the time domain, i.e. events selections for bunches of coinciding clusters, 2—processing in the planar space domain, i.e. cluster identification for the given detector structure. So, it is the software part of the project between the electronic hardware and physics applications. The whole project is original and it was developed by the paper authors. The previous version based on 1-D GEM detector was applied for the high-resolution X-ray crystal spectrometer KX1 in the JET tokamak. The current version considers 2-D detector structures for the new data acquisition system. The fast and accurate mode of data acquisition implemented in the hardware in real time can be applied for the dynamic plasma diagnostics. Several detector structures with single-pixel sensors and multi-pixel (directional) sensors are considered for two-dimensional X-ray imaging. Final data processing is presented by histograms for selected range of position, time interval and cluster charge values. Exemplary radiation source properties are measured by the basic cumulative characteristics: the cluster position distribution and cluster charge value distribution corresponding to the energy spectra. A shorter version of this contribution is due to be published in PoS at: 1st EPS conference on Plasma Diagnostics

  12. Intragranular cellular segregation network structure strengthening 316L stainless steel prepared by selective laser melting

    Energy Technology Data Exchange (ETDEWEB)

    Zhong, Yuan; Liu, Leifeng [Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, 10691 Stockholm (Sweden); Wikman, Stefan [Fusion for Energy, Torres Diagonal Litoral B3, Josep Pla 2, 08019 Barcelona (Spain); Cui, Daqing [Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, 10691 Stockholm (Sweden); Shen, Zhijian, E-mail: shen@mmk.su.se [Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, 10691 Stockholm (Sweden)

    2016-03-15

    A feasibility study was performed to fabricate ITER In-Vessel components by Selective Laser Melting (SLM) supported by Fusion for Energy (F4E). Almost fully dense 316L stainless steel (SS316L) components were prepared from gas-atomized powder and with optimized SLM processing parameters. Tensile tests and Charpy-V tests were carried out at 22 °C and 250 °C and the results showed that SLM SS316L fulfill the RCC-MR code. Microstructure characterization reveals the presence of hierarchical macro-, micro- and nano-structures in as-built samples that were very different from SS316L microstructures prepared by other established methods. The formation of a characteristic intragranular cellular segregation network microstructure appears to contribute to the increase of yield strength without losing ductility. Silicon oxide nano-inclusions were formed during the SLM process that generated a micro-hardness fluctuation in the building direction. The combined influence of a cellular microstructure and the nano-inclusions constraints the size of ductile dimples to nano-scale. The crack propagation is hindered by a pinning effect that improves the defect-tolerance of the SLM SS316L. This work proves that it was possible to manufacture SS316L with properties suitable for ITER First Wall panels. Further studies on irradiation properties of SLM SS316L and manufacturing of larger real-size components are needed. - Highlights: • The mechanical properties of SS316L made by selective laser melting fulfill RCC-MR. • SLM SS316L consists hierarchical structures of high heterogeneity. • Silicon rich oxide nano-inclusions are formed unexpectedly during SLM process. • Cellular structure and oxide nano-inclusions strengthen SLM SS316L.

  13. Structure-Based Prediction of Subtype Selectivity of Histamine H3 Receptor Selective Antagonists in Clinical Trials

    DEFF Research Database (Denmark)

    Kim, Soo-Kyung; Fristrup, Peter; Abrol, Ravinder

    2011-01-01

    applications, including treatment of Alzheimer’s disease, attention deficit hyperactivity disorder (ADHD), epilepsy, and obesity.(1) However, many of these drug candidates cause undesired side effects through the cross-reactivity with other histamine receptor subtypes. In order to develop improved selectivity...... and antagonists. We find that E2065.46 contributes most in binding H3 selective agonists (5, 6, 7) in agreement with experimental mutation studies. We also find that conserved E5.46/S5.43 in both of hH3HR and hH4HR are involved in H3/ H4 subtype selectivity. In addition, we find that M3786.55 in hH3HR provides...... additional hydrophobic interactions different from hH4HR (the corresponding amino acid of T3236.55 in hH4HR) to provide additional subtype bias. From these studies, we developed a pharmacophore model based on our predictions for known hH3HR selective antagonists in clinical study [ABT-239 1, GSK-189,254 2...

  14. C- and N-Metalated Nitriles: The Relationship between Structure and Selectivity.

    Science.gov (United States)

    Yang, Xun; Fleming, Fraser F

    2017-10-17

    Metalated nitriles are exceptional nucleophiles capable of forging highly hindered stereocenters in cases where enolates are unreactive. The excellent nucleophilicity emanates from the powerful inductive stabilization of adjacent negative charge by the nitrile, which has a miniscule steric demand. Inductive stabilization is the key to understanding the reactivity of metalated nitriles because this permits a continuum of structures that range from N-metalated ketenimines to nitrile anions. Solution and solid-state analyses reveal two different metal coordination sites, the formally anionic carbon and the nitrile nitrogen, with the site of metalation depending intimately on the solvent, counterion, temperature, and ligands. The most commonly encountered structures, C- and N-metalated nitriles, have either sp 3 or sp 2 hybridization at the nucleophilic carbon, which essentially translates into two distinct organometallic species with similar but nonidentical stereoselectivity, regioselectivity, and reactivity preferences. The hybridization differences are particularly important in S N i displacements of cyclic nitriles because the orbital orientations create very precise trajectories that control the cyclization selectivity. Harnessing the orbital differences between C- and N-metalated nitriles allows selective cyclization to afford nitrile-containing cis- or trans-hydrindanes, decalins, or bicyclo[5.4.0]undecanes. Similar orbital constraints favor preferential S N i displacements with allylic electrophiles on sp 3 centers over sp 2 centers. The strategy permits stereoselective displacements on secondary centers to set contiguous tertiary and quaternary stereocenters or even contiguous vicinal quaternary centers. Stereoselective alkylations of acyclic nitriles are inherently more challenging because of the difficulty in creating steric differentiation in a dynamic system with rotatable bonds. However, judicious substituent placement of vicinal dimethyl groups and a

  15. Systematic characterization of a 1550 nm microelectromechanical (MEMS)-tunable vertical-cavity surface-emitting laser (VCSEL) with 7.92 THz tuning range for terahertz photomixing systems

    Science.gov (United States)

    Haidar, M. T.; Preu, S.; Cesar, J.; Paul, S.; Hajo, A. S.; Neumeyr, C.; Maune, H.; Küppers, F.

    2018-01-01

    Continuous-wave (CW) terahertz (THz) photomixing requires compact, widely tunable, mode-hop-free driving lasers. We present a single-mode microelectromechanical system (MEMS)-tunable vertical-cavity surface-emitting laser (VCSEL) featuring an electrothermal tuning range of 64 nm (7.92 THz) that exceeds the tuning range of commercially available distributed-feedback laser (DFB) diodes (˜4.8 nm) by a factor of about 13. We first review the underlying theory and perform a systematic characterization of the MEMS-VCSEL, with particular focus on the parameters relevant for THz photomixing. These parameters include mode-hop-free CW tuning with a side-mode-suppression-ratio >50 dB, a linewidth as narrow as 46.1 MHz, and wavelength and polarization stability. We conclude with a demonstration of a CW THz photomixing setup by subjecting the MEMS-VCSEL to optical beating with a DFB diode driving commercial photomixers. The achievable THz bandwidth is limited only by the employed photomixers. Once improved photomixers become available, electrothermally actuated MEMS-VCSELs should allow for a tuning range covering almost the whole THz domain with a single system.

  16. Experimental demonstration of 56 Gbit/s PAM-4 over 15 km and 84 Gbit/s PAM-4 over 1 km SSMF at 1525 nm using a 25G VCSEL

    DEFF Research Database (Denmark)

    Eiselt, Nicklas; Griesser, Helmut; Wei, Jinlong

    2016-01-01

    Record 28-GBd PAM-4 transmission over 15 km SSMF and 42-GBd PAM-4 over 1 km SSMF using a low-power 25G VCSEL are demonstrated at 1525 nm without optical dispersion compensation and only simple transceiver DSPs....

  17. Optimization of chemical structure of Schottky-type selection diode for crossbar resistive memory.

    Science.gov (United States)

    Kim, Gun Hwan; Lee, Jong Ho; Jeon, Woojin; Song, Seul Ji; Seok, Jun Yeong; Yoon, Jung Ho; Yoon, Kyung Jean; Park, Tae Joo; Hwang, Cheol Seong

    2012-10-24

    The electrical performances of Pt/TiO(2)/Ti/Pt stacked Schottky-type diode (SD) was systematically examined, and this performance is dependent on the chemical structures of the each layer and their interfaces. The Ti layers containing a tolerable amount of oxygen showed metallic electrical conduction characteristics, which was confirmed by sheet resistance measurement with elevating the temperature, transmission line measurement (TLM), and Auger electron spectroscopy (AES) analysis. However, the chemical structure of SD stack and resulting electrical properties were crucially affected by the dissolved oxygen concentration in the Ti layers. The lower oxidation potential of the Ti layer with initially higher oxygen concentration suppressed the oxygen deficiency of the overlying TiO(2) layer induced by consumption of the oxygen from TiO(2) layer. This structure results in the lower reverse current of SDs without significant degradation of forward-state current. Conductive atomic force microscopy (CAFM) analysis showed the current conduction through the local conduction paths in the presented SDs, which guarantees a sufficient forward-current density as a selection device for highly integrated crossbar array resistive memory.

  18. Constitutive and failure behaviour in selective laser melted stainless steel for microlattice structures

    International Nuclear Information System (INIS)

    Li, Peifeng

    2015-01-01

    The emerging selective laser melting (SLM) technology makes possible the manufacturing of metallic microlattice structures with better tailorability of properties. This work investigated the constitutive formulation of the parent material and the failure mechanism in the SLM stainless steel microlattice structure. The constitutive behaviour of SLM stainless steel was quantitatively formulated using the Johnson–Cook hardening model. A finite element model incorporating the constitutive formula was developed and experimentally validated to predict the localised stress evolution in an SLM stainless steel microlattice structure subjected to uniaxial compression. The predicted stresses were then linked to the fracture process in the SLM steel observed by scanning electron microscope. It was found that the tensile and compressive stress state is localised in the strut members of the microlattice, and determines the macroscopic cracking mode. The tensile opening and shear cracking dominate the tension and compression zones, respectively. However, the microscopic examination on the fracture surfaces reveals the formation of substantial slip bands in both the tension and compression zones, implying that the ductile fracture in the SLM stainless steel is transgranular

  19. Plate-impact loading of cellular structures formed by selective laser melting

    International Nuclear Information System (INIS)

    Winter, R E; Cotton, M; Harris, E J; Maw, J R; Chapman, D J; Eakins, D E; McShane, G

    2014-01-01

    Porous materials are of great interest because of improved energy absorption over their solid counterparts. Their properties, however, have been difficult to optimize. Additive manufacturing has emerged as a potential technique to closely define the structure and properties of porous components, i.e. density, strut width and pore size; however, the behaviour of these materials at very high impact energies remains largely unexplored. We describe an initial study of the dynamic compression response of lattice materials fabricated through additive manufacturing. Lattices consisting of an array of intersecting stainless steel rods were fabricated into discs using selective laser melting. The resulting discs were impacted against solid stainless steel targets at velocities ranging from 300 to 700 m s −1 using a gas gun. Continuum CTH simulations were performed to identify key features in the measured wave profiles, while 3D simulations, in which the individual cells were modelled, revealed details of microscale deformation during collapse of the lattice structure. The validated computer models have been used to provide an understanding of the deformation processes in the cellular samples. The study supports the optimization of cellular structures for application as energy absorbers. (paper)

  20. Frequency selective surface based passive wireless sensor for structural health monitoring

    International Nuclear Information System (INIS)

    Jang, Sang-Dong; Kang, Byung-Woo; Kim, Jaehwan

    2013-01-01

    Wireless sensor networks or ubiquitous sensor networks are a promising technology giving useful information to people. In particular, the chipless passive wireless sensor is one of the most important developments in wireless sensor technology because it is compact and does not need a battery or chip for the sensor operation. So it has many possibilities for use in various types of sensor system with economical efficiency and robustness in harsh environmental conditions. This sensor uses an electromagnetic resonance frequency or phase angle shift associated with a geometrical change of the sensor tag or an impedance change of the sensor. In this paper, a chipless passive wireless structural health monitoring (SHM) sensor is made using a frequency selective surface (FSS). The cross type FSS is introduced, and its SHM principle is explained. The electromagnetic characteristics of the FSS are simulated in terms of transmission and reflection coefficients using simulation software, and an experimental verification is conducted. The electromagnetic characteristic change of the FSS in the presence of mechanical strain or a structural crack is investigated by means of simulation and experiment. Since large-area structures can be covered by deploying FSS, it is possible to detect the location of any cracks. (paper)

  1. Effect of adding support structures for overhanging part on fatigue strength in selective laser melting.

    Science.gov (United States)

    Kajima, Yuka; Takaichi, Atsushi; Nakamoto, Takayuki; Kimura, Takahiro; Kittikundecha, Nuttaphon; Tsutsumi, Yusuke; Nomura, Naoyuki; Kawasaki, Akira; Takahashi, Hidekazu; Hanawa, Takao; Wakabayashi, Noriyuki

    2018-02-01

    Selective laser melting (SLM) technology was recently introduced to fabricate dental prostheses. However, the fatigue strength of clasps in removable partial dentures prepared by SLM still requires improvement. In this study, we attempted to improve the fatigue strength of clasps by adding support structures for overhanging parts, which can generally be manufactured at an angle to be self-supporting. The results show that the fatigue strength of the supported specimens was more than twice that of unsupported specimens. Electron back-scattered diffraction analysis revealed that the supported specimens exhibited lower kernel average misorientation values than the unsupported specimens, which suggested that the support structure reduced the residual strain during the SLM process and helped to prevent micro-cracks led by thermal distortion. In addition, the supported specimens cooled more rapidly, thereby forming a finer grain size compared to that of the unsupported specimens, which contributed to improving the fatigue strength. The results of this study suggest that the fatigue strength of overhanging parts can be improved by intentionally adding support structures. Copyright © 2017 Elsevier Ltd. All rights reserved.

  2. Population structure of a widespread species under balancing selection: the case of Arbutus unedo L.

    Directory of Open Access Journals (Sweden)

    Xabier eSantiso

    2016-01-01

    Full Text Available Arbutus unedo L. is an evergreen shrub with a circum-Mediterranean distribution that also reaches the Eurosiberian region in northern Iberia, Atlantic France, and a disjunct population in southern Ireland. Due to the variety of climatic conditions across its distribution range, the populations of A. unedo were expected to display local adaptation. Conversely, common garden experiments revealed that diverse genotypes from a range of provenances produce similar phenotypes through adaptive plasticity, suggesting the action of stabilizing selection across its climatically heterogeneous range. Nonetheless, since an uniform response might also result from extensive gene flow, we have inferred the population structure of A. unedo and assessed whether its extended and largely one-dimensional range influences gene flow with the help of AFLP genotypes for 491 individuals from 19 populations covering the whole range of the species. As we had anticipated, gene flow is restricted in A. unedo, providing further support to the hypothesis that stabilizing selection is the most likely explanation for the homogeneous phenotypes along the range. The Euro-Siberian populations were not particularly isolated from the Mediterranean. Instead, there was a distinct genetic divide between the populations around the Mediterranean Sea and those sampled along Atlantic coasts from northern Africa up to Ireland. This genetic structure suggests the action of historic rather than biogeographic factors as it seems consistent with a scenario of independent glacial refugia in the Atlantic and Mediterranean portions of the range of A. unedo. Genetic exchange was likewise restricted within each set of populations. Nevertheless, IBD was stronger, and FST increased faster with distance, along the Atlantic, suggesting that gene flow might be larger among Mediterranean populations. Genetic diversity was significantly lower in NW Iberia and Ireland than in other populations whereas

  3. Population Structure of a Widespread Species under Balancing Selection: The Case of Arbutus unedo L.

    Science.gov (United States)

    Santiso, Xabier; Lopez, Lua; Retuerto, Rubén; Barreiro, Rodolfo

    2015-01-01

    Arbutus unedo L. is an evergreen shrub with a circum-Mediterranean distribution that also reaches the Eurosiberian region in northern Iberia, Atlantic France, and a disjunct population in southern Ireland. Due to the variety of climatic conditions across its distribution range, the populations of A. unedo were expected to display local adaptation. Conversely, common garden experiments revealed that diverse genotypes from a range of provenances produce similar phenotypes through adaptive plasticity, suggesting the action of stabilizing selection across its climatically heterogeneous range. Nonetheless, since a uniform response might also result from extensive gene flow, we have inferred the population structure of A. unedo and assessed whether its extended and largely one-dimensional range influences gene flow with the help of AFLP genotypes for 491 individuals from 19 populations covering the whole range of the species. As we had anticipated, gene flow is restricted in A. unedo, providing further support to the hypothesis that stabilizing selection is the most likely explanation for the homogeneous phenotypes along the range. The Euro-Siberian populations were not particularly isolated from the Mediterranean. Instead, there was a distinct genetic divide between the populations around the Mediterranean Sea and those sampled along Atlantic coasts from northern Africa up to Ireland. This genetic structure suggests the action of historic rather than biogeographic factors as it seems consistent with a scenario of independent glacial refugia in the Atlantic and Mediterranean portions of the range of A. unedo. Genetic exchange was likewise restricted within each set of populations. Nevertheless, isolation-by-distance (IBD) was stronger, and F ST increased faster with distance, along the Atlantic, suggesting that gene flow might be larger among Mediterranean populations. Genetic diversity was significantly lower in NW Iberia and Ireland than in other populations whereas

  4. Selection bias in species distribution models: An econometric approach on forest trees based on structural modeling

    Science.gov (United States)

    Martin-StPaul, N. K.; Ay, J. S.; Guillemot, J.; Doyen, L.; Leadley, P.

    2014-12-01

    Species distribution models (SDMs) are widely used to study and predict the outcome of global changes on species. In human dominated ecosystems the presence of a given species is the result of both its ecological suitability and human footprint on nature such as land use choices. Land use choices may thus be responsible for a selection bias in the presence/absence data used in SDM calibration. We present a structural modelling approach (i.e. based on structural equation modelling) that accounts for this selection bias. The new structural species distribution model (SSDM) estimates simultaneously land use choices and species responses to bioclimatic variables. A land use equation based on an econometric model of landowner choices was joined to an equation of species response to bioclimatic variables. SSDM allows the residuals of both equations to be dependent, taking into account the possibility of shared omitted variables and measurement errors. We provide a general description of the statistical theory and a set of applications on forest trees over France using databases of climate and forest inventory at different spatial resolution (from 2km to 8km). We also compared the outputs of the SSDM with outputs of a classical SDM (i.e. Biomod ensemble modelling) in terms of bioclimatic response curves and potential distributions under current climate and climate change scenarios. The shapes of the bioclimatic response curves and the modelled species distribution maps differed markedly between SSDM and classical SDMs, with contrasted patterns according to species and spatial resolutions. The magnitude and directions of these differences were dependent on the correlations between the errors from both equations and were highest for higher spatial resolutions. A first conclusion is that the use of classical SDMs can potentially lead to strong miss-estimation of the actual and future probability of presence modelled. Beyond this selection bias, the SSDM we propose represents

  5. Fatigue of Ti6Al4V Structural Health Monitoring Systems Produced by Selective Laser Melting

    Directory of Open Access Journals (Sweden)

    Maria Strantza

    2016-02-01

    Full Text Available Selective laser melting (SLM is an additive manufacturing (AM process which is used for producing metallic components. Currently, the integrity of components produced by SLM is in need of improvement due to residual stresses and unknown fracture behavior. Titanium alloys produced by AM are capable candidates for applications in aerospace and industrial fields due to their fracture resistance, fatigue behavior and corrosion resistance. On the other hand, structural health monitoring (SHM system technologies are promising and requested from the industry. SHM systems can monitor the integrity of a structure and during the last decades the research has primarily been influenced by bionic engineering. In that aspect a new philosophy for SHM has been developed: the so-called effective structural health monitoring (eSHM system. The current system uses the design freedom provided by AM. The working principle of the system is based on crack detection by means of a network of capillaries that are integrated in a structure. The main objective of this research is to evaluate the functionality of Ti6Al4V produced by the SLM process in the novel SHM system and to confirm that the eSHM system can successfully detect cracks in SLM components. In this study four-point bending fatigue tests on Ti6Al4V SLM specimens with an integrated SHM system were conducted. Fractographic analysis was performed after the final failure, while finite element simulations were used in order to determine the stress distribution in the capillary region and on the component. It was proven that the SHM system does not influence the crack initiation behavior during fatigue. The results highlight the effectiveness of the eSHM on SLM components, which can potentially be used by industrial and aerospace applications.

  6. Structural insight into mechanism and diverse substrate selection strategy of L-ribulokinase

    Energy Technology Data Exchange (ETDEWEB)

    Agarwal R.; Swaminathan S.; Burley, S. K.

    2012-01-01

    The araBAD operon encodes three different enzymes required for catabolism of L-arabinose, which is one of the most abundant monosaccharides in nature. L-ribulokinase, encoded by the araB gene, catalyzes conversion of L-ribulose to L-ribulose-5-phosphate, the second step in the catabolic pathway. Unlike other kinases, ribulokinase exhibits diversity in substrate selectivity and catalyzes phosphorylation of all four 2-ketopentose sugars with comparable k{sub cat} values. To understand ribulokinase recognition and phosphorylation of a diverse set of substrates, we have determined the X-ray structure of ribulokinase from Bacillus halodurans bound to L-ribulose and investigated its substrate and ATP co-factor binding properties. The polypeptide chain is folded into two domains, one small and the other large, with a deep cleft in between. By analogy with related sugar kinases, we identified {sup 447}{und GG}LPQ{und K}{sup 452} as the ATP-binding motif within the smaller domain. L-ribulose binds in the cleft between the two domains via hydrogen bonds with the side chains of highly conserved Trp126, Lys208, Asp274, and Glu329 and the main chain nitrogen of Ala96. The interaction of L-ribulokinase with L-ribulose reveals versatile structural features that help explain recognition of various 2-ketopentose substrates and competitive inhibition by L-erythrulose. Comparison of our structure to that of the structures of other sugar kinases revealed conformational variations that suggest domain-domain closure movements are responsible for establishing the observed active site environment.

  7. Structural Insights into Selective Ligand-Receptor Interactions Leading to Receptor Inactivation Utilizing Selective Melanocortin 3 Receptor Antagonists.

    Science.gov (United States)

    Cai, Minying; Marelli, Udaya Kiran; Mertz, Blake; Beck, Johannes G; Opperer, Florian; Rechenmacher, Florian; Kessler, Horst; Hruby, Victor J

    2017-08-15

    Systematic N-methylated derivatives of the melanocortin receptor ligand, SHU9119, lead to multiple binding and functional selectivity toward melanocortin receptors. However, the relationship between N-methylation-induced conformational changes in the peptide backbone and side chains and melanocortin receptor selectivity is still unknown. We conducted comprehensive conformational studies in solution of two selective antagonists of the third isoform of the melanocortin receptor (hMC3R), namely, Ac-Nle-c[Asp-NMe-His 6 -d-Nal(2') 7 -NMe-Arg 8 -Trp 9 -Lys]-NH 2 (15) and Ac-Nle-c[Asp-His 6 -d-Nal(2') 7 -NMe-Arg 8 -NMe-Trp 9 -NMe-Lys]-NH 2 (17). It is known that the pharmacophore (His 6 -DNal 7 -Arg 8 -Trp 9 ) of the SHU-9119 peptides occupies a β II-turn-like region with the turn centered about DNal 7 -Arg 8 . The analogues with hMC3R selectivity showed distinct differences in the spatial arrangement of the Trp 9 side chains. In addition to our NMR studies, we also carried out molecular-level interaction studies of these two peptides at the homology model of hMC3R. Earlier chimeric human melanocortin 3 receptor studies revealed insights regarding the binding and functional sites of hMC3R selectivity. Upon docking of peptides 15 and 17 to the binding pocket of hMC3R, it was revealed that Arg 8 and Trp 9 side chains are involved in a majority of the interactions with the receptor. While Arg 8 forms polar contacts with D154 and D158 of hMC3R, Trp 9 utilizes π-π stacking interactions with F295 and F298, located on the transmembrane domain of hMC3R. It is hypothesized that as the frequency of Trp 9 -hMC3R interactions decrease, antagonistic activity increases. The absence of any interactions of the N-methyl groups with hMC3R suggests that their primary function is to modulate backbone conformations of the ligands.

  8. Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site

    KAUST Repository

    Chawla, Mohit; Credendino, Raffaele; Poater, Albert; Oliva, Romina M.; Cavallo, Luigi

    2015-01-01

    Using static and dynamics DFT methods we show that the Mg2+/F-/phosphate/water cluster at the center of the fluoride riboswitch is stable by its own and, once assembled, does not rely on any additional factor from the overall RNA fold. Further, we predict that the pKa of the water molecule bridging two Mg cations is around 8.4. We also demonstrate that the halide selectivity of the fluoride riboswitch is determined by the stronger Mg-F bond, which is capable of keeping together the cluster. Replacing F- with Cl- results in a cluster that is unstable under dynamic conditions. Similar conclusions on the structure and energetics of the cluster in the binding pocket of fluoride-inhibited pyrophosphatase suggest that the peculiarity of fluoride is in its ability to establish much stronger metal-halide bonds.

  9. Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site

    KAUST Repository

    Chawla, Mohit

    2015-01-14

    Using static and dynamics DFT methods we show that the Mg2+/F-/phosphate/water cluster at the center of the fluoride riboswitch is stable by its own and, once assembled, does not rely on any additional factor from the overall RNA fold. Further, we predict that the pKa of the water molecule bridging two Mg cations is around 8.4. We also demonstrate that the halide selectivity of the fluoride riboswitch is determined by the stronger Mg-F bond, which is capable of keeping together the cluster. Replacing F- with Cl- results in a cluster that is unstable under dynamic conditions. Similar conclusions on the structure and energetics of the cluster in the binding pocket of fluoride-inhibited pyrophosphatase suggest that the peculiarity of fluoride is in its ability to establish much stronger metal-halide bonds.

  10. Design of Offshore Wind Turbine Support Structures: Selected topics in the field of geotechnical engineering

    DEFF Research Database (Denmark)

    Bakmar, Christian LeBlanc

    .D. thesis was to enable low-cost and low-risk support structures to be designed in order to improve the economic feasibility of future offshore wind farms. The research work was divided in the following four selected research topics in the field of geotechnical engineering, relating to the monopile......Breaking the dependence on fossil fuels offers many opportunities for strengthened competitiveness, technological development and progress. Offshore wind power is a domestic, sustainable and largely untapped energy resource that provides an alternative to fossil fuels, reduces carbon emissions......, and decreases the economic and supply risks associated with reliance on imported fuels. Today, the modern offshore wind turbine offers competitive production prices for renewable energy and is therefore a key technology in achieving the energy and climate goals of the future. The overall aim of this Ph...

  11. A novel reduced-complexity group detection structure in MIMO frequency selective fading channels

    KAUST Repository

    Qaraqe, Khalid A.; Ahimian, Nariman R.; Alouini, Mohamed-Slim

    2010-01-01

    In this paper a novel reduced complexity detection method named modified symbol flipping method is introduced and its advantages on reducing the burden of the calculations at the receiver compared to the optimum maximum likelihood detection method on multiple input- multiple output frequency selective fading channels are explained. The initial concept of the symbol flipping method is derived from a preliminary detection scheme named bit flipping which was introduced in [1]. The detection structure employed in this paper is ing, detection, and cancellation. On the detection stage, the proposed method is employed and the results are compared to the group maximum likelihood detection scheme proposed in [2]. Simulation results show that a 6 dB performance gain can be achieved at the expense of a slight increase in complexity in comparison with the conventional symbol flipping scheme. © 2010 Crown.

  12. Genetic structure and evidence of putative Darwinian diversifying selection in the Potato yellow vein virus (PYVV

    Directory of Open Access Journals (Sweden)

    Giovanni Chaves-Bedoya

    2013-08-01

    Full Text Available The population structure and genetic variation of Potato yellow vein virus (PYVV were estimated by analysis of the nucleotide and deduced amino acid sequence of the coat protein of 69 isolates, reported in GenBank, from Solanum tuberosum (ST and Solanum phureja (SP hosts from different regions; predominantly Cundinamarca, Antioquia and Nariño, located in central and southwestern Colombia. Bioinformatics analysis revealed that despite the wide geographic distribution of different hosts and different collecting years, PYVV maintains a genetic similarity between 97.1 to 100.0%, indicating high spatial and temporal genetic stability of the major coat protein. No recombination events were found, but evidence was seen for the first time that this protein could be undergoing Darwinian diversifying selection

  13. A novel reduced-complexity group detection structure in MIMO frequency selective fading channels

    KAUST Repository

    Qaraqe, Khalid A.

    2010-09-01

    In this paper a novel reduced complexity detection method named modified symbol flipping method is introduced and its advantages on reducing the burden of the calculations at the receiver compared to the optimum maximum likelihood detection method on multiple input- multiple output frequency selective fading channels are explained. The initial concept of the symbol flipping method is derived from a preliminary detection scheme named bit flipping which was introduced in [1]. The detection structure employed in this paper is ing, detection, and cancellation. On the detection stage, the proposed method is employed and the results are compared to the group maximum likelihood detection scheme proposed in [2]. Simulation results show that a 6 dB performance gain can be achieved at the expense of a slight increase in complexity in comparison with the conventional symbol flipping scheme. © 2010 Crown.

  14. Fine-structure processing, frequency selectivity and speech perception in hearing-impaired listeners

    DEFF Research Database (Denmark)

    Strelcyk, Olaf; Dau, Torsten

    2008-01-01

    Hearing-impaired people often experience great difficulty with speech communication when background noise is present, even if reduced audibility has been compensated for. Other impairment factors must be involved. In order to minimize confounding effects, the subjects participating in this study...... consisted of groups with homogeneous, symmetric audiograms. The perceptual listening experiments assessed the intelligibility of full-spectrum as well as low-pass filtered speech in the presence of stationary and fluctuating interferers, the individual's frequency selectivity and the integrity of temporal...... modulation were obtained. In addition, these binaural and monaural thresholds were measured in a stationary background noise in order to assess the persistence of the fine-structure processing to interfering noise. Apart from elevated speech reception thresholds, the hearing impaired listeners showed poorer...

  15. Selected aspects in the structure of beta-delayed particle spectra

    International Nuclear Information System (INIS)

    Honkanen, J.; Aeystoe, J.; Eskola, K.

    1986-01-01

    Some weak beta-delayed particle emitters in the T z =-3/2, -1, -1/2, +1/2 and +5/2 series are reviewed. Selected features of the delayed particle emission are discussed in terms of experimental delayed particle data and (p,γ), (p,p') and (p,n) reaction data. Experimental beta transition strengths are compared with the existing complete shell-model calculations for the sd-shell nuclei. The effect of the Gamow-Teller giant resonance on the structure of the delayed particle spectra is considered. The correlation between the widths of two decay channels, protons and alpha particles, and the preceeding beta decay is studied in the case of the 40 Sc decay. (orig.)

  16. An evolutionary theory of large-scale human warfare: Group-structured cultural selection.

    Science.gov (United States)

    Zefferman, Matthew R; Mathew, Sarah

    2015-01-01

    When humans wage war, it is not unusual for battlefields to be strewn with dead warriors. These warriors typically were men in their reproductive prime who, had they not died in battle, might have gone on to father more children. Typically, they are also genetically unrelated to one another. We know of no other animal species in which reproductively capable, genetically unrelated individuals risk their lives in this manner. Because the immense private costs borne by individual warriors create benefits that are shared widely by others in their group, warfare is a stark evolutionary puzzle that is difficult to explain. Although several scholars have posited models of the evolution of human warfare, these models do not adequately explain how humans solve the problem of collective action in warfare at the evolutionarily novel scale of hundreds of genetically unrelated individuals. We propose that group-structured cultural selection explains this phenomenon. © 2015 Wiley Periodicals, Inc.

  17. Production of three-dimensional structures of PHB using selective laser sintering

    International Nuclear Information System (INIS)

    Pereira, Tatiana F.; Costa, Marysilvia F.; Thire, Rossana M.S.M.; Oliveira, Marcelo F.; Maia, Izaque A.; Silva, Jorge V.L.

    2011-01-01

    Selective Laser Sintering (SLS) is a technology of layer-by-layer fabrication of three-dimensional physical models directly from their computational design. The poly(3-hydroxybutyrate) (PHB) is a microbial, biodegradable and semicrystalline polyester. The objective of this work was to produce PHB parts, evaluating the reuse of material in the production of the new parts. Images of SEM of part surface showed the formation of neck that indicates sintering between PHB particles during processing. Analysis of NMR and DSC of the reused polymer showed no changes in the chemical structure and thermal properties of PHB. The parts produced from virgin and reused PHB showed no significant difference in their thermal properties. This could suggest that the reuse of raw material did not influence the process reproducibility. (author)

  18. Broadband MEMS-tunable high-index-contrast subwavelength grating long-wavelength VCSEL

    DEFF Research Database (Denmark)

    Chung, Il-Sug; Iakovlev, Vladimir; Sirbu, Alexei

    2010-01-01

    efficiency of 0.203 are predicted. The large tuning range and efficiency are attributed to the incorporation of the tuning air gap as part of the optical cavity and to the use of a short cavity structure. The short cavity length can be achieved by employing a HCG design of which the reflection mechanism does...

  19. Diverse modes of binding in structures of Leishmania majorN-myristoyltransferase with selective inhibitors

    Directory of Open Access Journals (Sweden)

    James A. Brannigan

    2014-07-01

    Full Text Available The leishmaniases are a spectrum of global diseases of poverty associated with immune dysfunction and are the cause of high morbidity. Despite the long history of these diseases, no effective vaccine is available and the currently used drugs are variously compromised by moderate efficacy, complex side effects and the emergence of resistance. It is therefore widely accepted that new therapies are needed. N-Myristoyltransferase (NMT has been validated pre-clinically as a target for the treatment of fungal and parasitic infections. In a previously reported high-throughput screening program, a number of hit compounds with activity against NMT from Leishmania donovani have been identified. Here, high-resolution crystal structures of representative compounds from four hit series in ternary complexes with myristoyl-CoA and NMT from the closely related L. major are reported. The structures reveal that the inhibitors associate with the peptide-binding groove at a site adjacent to the bound myristoyl-CoA and the catalytic α-carboxylate of Leu421. Each inhibitor makes extensive apolar contacts as well as a small number of polar contacts with the protein. Remarkably, the compounds exploit different features of the peptide-binding groove and collectively occupy a substantial volume of this pocket, suggesting that there is potential for the design of chimaeric inhibitors with significantly enhanced binding. Despite the high conservation of the active sites of the parasite and human NMTs, the inhibitors act selectively over the host enzyme. The role of conformational flexibility in the side chain of Tyr217 in conferring selectivity is discussed.

  20. Gender differences in functional connectivities between insular subdivisions and selective pain-related brain structures.

    Science.gov (United States)

    Dai, Yu-Jie; Zhang, Xin; Yang, Yang; Nan, Hai-Yan; Yu, Ying; Sun, Qian; Yan, Lin-Feng; Hu, Bo; Zhang, Jin; Qiu, Zi-Yu; Gao, Yi; Cui, Guang-Bin; Chen, Bi-Liang; Wang, Wen

    2018-03-14

    The incidence of pain disorders in women is higher than in men, making gender differences in pain a research focus. The human insular cortex is an important brain hub structure for pain processing and is divided into several subdivisions, serving different functions in pain perception. Here we aimed to examine the gender differences of the functional connectivities (FCs) between the twelve insular subdivisions and selected pain-related brain structures in healthy adults. Twenty-six healthy males and 11 age-matched healthy females were recruited in this cross-sectional study. FCs between the 12 insular subdivisions (as 12 regions of interest (ROIs)) and the whole brain (ROI-whole brain level) or 64 selected pain-related brain regions (64 ROIs, ROI-ROI level) were measured between the males and females. Significant gender differences in the FCs of the insular subdivisions were revealed: (1) The FCs between the dorsal dysgranular insula (dId) and other brain regions were significantly increased in males using two different techniques (ROI-whole brain and ROI-ROI analyses); (2) Based on the ROI-whole brain analysis, the FC increases in 4 FC-pairs were observed in males, including the left dId - the right median cingulate and paracingulate/ right posterior cingulate gyrus/ right precuneus, the left dId - the right median cingulate and paracingulate, the left dId - the left angular as well as the left dId - the left middle frontal gyrus; (3) According to the ROI-ROI analysis, increased FC between the left dId and the right rostral anterior cingulate cortex was investigated in males. In summary, the gender differences in the FCs of the insular subdivisions with pain-related brain regions were revealed in the current study, offering neuroimaging evidence for gender differences in pain processing. ClinicalTrials.gov, NCT02820974 . Registered 28 June 2016.

  1. Genetic Structure and Selection of a Core Collection for Long Term Conservation of Avocado in Mexico

    Science.gov (United States)

    Guzmán, Luis F.; Machida-Hirano, Ryoko; Borrayo, Ernesto; Cortés-Cruz, Moisés; Espíndola-Barquera, María del Carmen; Heredia García, Elena

    2017-01-01

    Mexico, as the center of origin of avocado (Persea americama Mill.), harbors a wide genetic diversity of this species, whose identification may provide the grounds to not only understand its unique population structure and domestication history, but also inform the efforts aimed at its conservation. Although molecular characterization of cultivated avocado germplasm has been studied by several research groups, this had not been the case in Mexico. In order to elucidate the genetic structure of avocado in Mexico and the sustainable use of its genetic resources, 318 avocado accessions conserved in the germplasm collection in the National Avocado Genebank were analyzed using 28 markers [9 expressed sequence tag-Simple Sequence Repeats (SSRs) and 19 genomic SSRs]. Deviation from Hardy Weinberg Equilibrium and high inter-locus linkage disequilibrium were observed especially in drymifolia, and guatemalensis. Total averages of the observed and expected heterozygosity were 0.59 and 0.75, respectively. Although clear genetic differentiation was not observed among 3 botanical races: americana, drymifolia, and guatemalensis, the analyzed Mexican population can be classified into two groups that correspond to two different ecological regions. We developed a core-collection by K-means clustering method. The selected 36 individuals as core-collection successfully represented more than 80% of total alleles and showed heterozygosity values equal to or higher than those of the original collection, despite its constituting slightly more than 10% of the latter. Accessions selected as members of the core collection have now become candidates to be introduced in cryopreservation implying a minimum loss of genetic diversity and a back-up for existing field collections of such important genetic resources. PMID:28286510

  2. Selectively dispersed isotope labeling for protein structure determination by magic angle spinning NMR

    Energy Technology Data Exchange (ETDEWEB)

    Eddy, Matthew T. [Massachusetts Institute of Technology, Department of Chemistry (United States); Belenky, Marina [Brandeis University, Department of Chemistry (United States); Sivertsen, Astrid C. [Massachusetts Institute of Technology, Francis Bitter Magnet Laboratory (United States); Griffin, Robert G. [Massachusetts Institute of Technology, Department of Chemistry (United States); Herzfeld, Judith, E-mail: herzfeld@brandeis.edu [Brandeis University, Department of Chemistry (United States)

    2013-10-15

    The power of nuclear magnetic resonance spectroscopy derives from its site-specific access to chemical, structural and dynamic information. However, the corresponding multiplicity of interactions can be difficult to tease apart. Complimentary approaches involve spectral editing on the one hand and selective isotope substitution on the other. Here we present a new 'redox' approach to the latter: acetate is chosen as the sole carbon source for the extreme oxidation numbers of its two carbons. Consistent with conventional anabolic pathways for the amino acids, [1-{sup 13}C] acetate does not label {alpha} carbons, labels other aliphatic carbons and the aromatic carbons very selectively, and labels the carboxyl carbons heavily. The benefits of this labeling scheme are exemplified by magic angle spinning spectra of microcrystalline immunoglobulin binding protein G (GB1): the elimination of most J-couplings and one- and two-bond dipolar couplings provides narrow signals and long-range, intra- and inter-residue, recoupling essential for distance constraints. Inverse redox labeling, from [2-{sup 13}C] acetate, is also expected to be useful: although it retains one-bond couplings in the sidechains, the removal of CA-CO coupling in the backbone should improve the resolution of NCACX spectra.

  3. Determinants of capital structure: An empirical study of companies from selected post-transition economies

    Directory of Open Access Journals (Sweden)

    Sasho Arsov

    2016-06-01

    Full Text Available The goal of this paper is to examine if there are any determinants that systematically influence the capital structure of the companies in the Balkan countries and to determine if any of the existing capital structure theories are relevant in their case. We apply a panel regression on a sample consisting of the largest and most frequently traded joint-stock companies from four countries. The results show that the larger companies and those with higher fixed asset investments exhibit higher leverage, while the more profitable companies and those with more tangible assets use less debt financing. Other variables, such as the concentration of company ownership, the riskiness of its operating profits and the effective tax rates have not been found statistically significant. These results, supported by the robustness tests, have confirmed our expectation that the managers in these countries do not set specific target leverage ratios, but instead follow a particular order in the selection of the sources of financing. In other words, the companies behave in accordance with the pecking order theory, which is a confirmation of our initial hypothesis. The governments of these countries should put more effort on stimulating the use of other sources of financing to relieve the possible excessive company dependence on the banking sector.

  4. Influence of material selection on the structural behavior of a wave energy converter

    Directory of Open Access Journals (Sweden)

    Cândida M. S. P. Malça

    2014-09-01

    Full Text Available In the last decades, the world energy demand has raised significantly. Concerning this fact, wave energy should be considered as a valid alternative for electricity production. Devices suitable to harness this kind of renewable energy source and convert it into electricity are not yet commercially competitive. This paper is focused on the selection and analysis of different types of elastic materials and their influence on the structural behavior of a wave energy converter (WEC. After a brief characterization of the device, a tridimensional computer aided design (3D CAD numerical model was built and several finite element analyses (FEA were performed through a commercial finite element code. The main components of the WEC, namely the buoy, supporting cables and hydraulic cylinder were simulated assuming different materials. The software used needs, among other parameters, the magnitude of the resultant hydrodynamic forces acting upon the floating buoy obtained from a WEC time domain simulator (TDS which was built based on the WEC dynamic model previously developed. The Von Mises stress gradients and displacement fields determined by the FEA demonstrated that, regardless of the WEC component, the materials with low Young's modulus seems to be unsuitable for this kind of application. The same is valid for the material yield strength since materials with a higher yield strength lead to a better structural behavior of WEC components because lower stress and displacement values were obtained. The developed 3D CAD numerical model showed to be suitable to analyze different combinations of structural conditions. They could depend of different combinations of buoy position and resultant hydrodynamic forces acting upon the buoy, function of the specific sea wave parameters found on the deployment site.

  5. Yolk-shell structured composite for fast and selective lithium ion sieving.

    Science.gov (United States)

    Li, Na; Lu, Deli; Zhang, Jinlong; Wang, Lingzhi

    2018-06-15

    Yolk-shell structured C@Li 4 Ti 5 O 12 microspheres composed of carbon core (ca. 500 nm) and sea urchin-like Li 4 Ti 5 O 12 shell (ca. 400-500 nm) are formed by hydrothermally treating the core-shell structured C@TiO 2 in the EtOH/H 2 O solution of LiOH and calcining it in N 2 atmosphere. Yolk-shell structured TiO 2 -type lithium ion sieve is further transformed from C@Li 4 Ti 5 O 12 through the acid treatment, which have a high specific surface area of 201.74 m 2 /g. The composite shows adsorption capacity towards Li + proportional to the pH value in the range of 7-13. The adsorption reaches equilibrium within 2 h with a high equilibrium adsorption capacity of 28.46 mg/g under alkaline conditions, which is ca. 8 times the value of ordinary TiO 2 lithium ion sieve with comparable size and surface area, demonstrating the enhanced adsorption is attributed to the generation of more accessible surficial voids by replacing internal part with light carbon core. The adsorption follows Freundlich and pseudo-second-order kinetic models with a high rate constant of 0.015 g/(mg·min). The selective adsorption to Li + is verified in the presence of K + , Na + , Ca 2+ and Mg 2+ . Copyright © 2018 Elsevier Inc. All rights reserved.

  6. Structure-activity relationship analysis of cytotoxic cyanoguanidines: selection of CHS 828 as candidate drug

    Directory of Open Access Journals (Sweden)

    Gullbo Joachim

    2009-06-01

    Full Text Available Abstract Background N-(6-(4-chlorophenoxyhexyl-N'-cyano-N''-4-pyridyl guanidine (CHS 828 is the first candidate drug from a novel group of anti-tumour agents – the pyridyl cyanoguanidines, shown to be potent compounds interfering with cellular metabolism (inhibition of nicotinamide phosphoribosyl transferase and NF-κB signalling. Substituted cyanoguanidines are also found in anti-hypertensive agents such as the potassium channel opener pinacidil (N-cyano-N'-(4-pyridyl-N''-(1,2,2-trimethylpropylguanidine and histamine-II receptor antagonists (e.g. cimetidine, N-cyano-N'-methyl-N''-[2-[[(5-methylimidazol-4-yl]methyl]thio]ethylguanidine. In animal studies, CHS 828 has shown very promising activity, and phase I and II studies resulted in further development of a with a water soluble prodrug. Findings To study the structural requirements for cyanoguanidine cytotoxicity a set of 19 analogues were synthesized. The cytotoxic effects were then studied in ten cell lines selected for different origins and mechanisms of resistance, using the fluorometric microculture cytotoxicity assay (FMCA. The compounds showed varying cytotoxic activity even though the dose-response curves for some analogues were very shallow. Pinacidil and cimetidine were found to be non-toxic in all ten cell lines. Starting with cyanoguanidine as the crucial core it was shown that 4-pyridyl substitution was more efficient than was 3-pyridyl substitution. The 4-pyridyl cyanoguanidine moiety should be linked by an alkyl chain, optimally a hexyl, heptyl or octyl chain, to a bulky end group. The exact composition of this end group did not seem to be of crucial importance; when the end group was a mono-substituted phenyl ring it was shown that the preferred position was 4-substitution, followed by 3- and, finally, 2-substitution as the least active. Whether the substituent was a chloro, nitro or methoxy substituent seemed to be of minor importance. Finally, the activity patterns in the

  7. Selectivity in ligand binding to uranyl compounds: A synthetic, structural, thermodynamic and computational study

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, John [Univ. of California, Berkeley, CA (United States)

    2015-01-21

    The uranyl cation (UO₂²⁺) is the most abundant form of uranium on the planet. It is estimated that 4.5 billion tons of uranium in this form exist in sea water. The ability to bind and extract the uranyl cation from aqueous solution while separating it from other elements would provide a limitless source of nuclear fuel. A large body of research concerns the selective recognition and extraction of uranyl. A stable molecule, the cation has a linear O=U=O geometry. The short U-O bonds (1.78 Å) arise from the combination of uranium 5f/6d and oxygen 2p orbitals. Due to the oxygen moieties being multiply bonded, these sites were not thought to be basic enough for Lewis acidic coordination to be a viable approach to sequestration. The goal of this research is thus to broaden the coordination chemistry of the uranyl ion by studying new ligand systems via synthetic, structural, thermodynamic and computational methods. It is anticipated that this fundamental science will find use beyond actinide separation technologies in areas such as nuclear waste remediation and nuclear materials. The focus of this study is to synthesize uranyl complexes incorporating amidinate and guanidinate ligands. Both synthetic and computational methods are used to investigate novel equatorial ligand coordination and how this affects the basicity of the oxo ligands. Such an understanding will later apply to designing ligands incorporating functionalities that can bind uranyl both equatorially and axially for highly selective sequestration. Efficient and durable chromatography supports for lanthanide separation will be generated by (1) identifying robust peptoid-based ligands capable of binding different lanthanides with variable affinities, and (2) developing practical synthetic methods for the attachment of these ligands to Dowex ion exchange resins.

  8. Selectivity in ligand binding to uranyl compounds: A synthetic, structural, thermodynamic and computational study

    International Nuclear Information System (INIS)

    Arnold, John

    2015-01-01

    The uranyl cation (UO 2 2+ ) is the most abundant form of uranium on the planet. It is estimated that 4.5 billion tons of uranium in this form exist in sea water. The ability to bind and extract the uranyl cation from aqueous solution while separating it from other elements would provide a limitless source of nuclear fuel. A large body of research concerns the selective recognition and extraction of uranyl. A stable molecule, the cation has a linear O=U=O geometry. The short U-O bonds (1.78 Å) arise from the combination of uranium 5f/6d and oxygen 2p orbitals. Due to the oxygen moieties being multiply bonded, these sites were not thought to be basic enough for Lewis acidic coordination to be a viable approach to sequestration. The goal of this research is thus to broaden the coordination chemistry of the uranyl ion by studying new ligand systems via synthetic, structural, thermodynamic and computational methods. It is anticipated that this fundamental science will find use beyond actinide separation technologies in areas such as nuclear waste remediation and nuclear materials. The focus of this study is to synthesize uranyl complexes incorporating amidinate and guanidinate ligands. Both synthetic and computational methods are used to investigate novel equatorial ligand coordination and how this affects the basicity of the oxo ligands. Such an understanding will later apply to designing ligands incorporating functionalities that can bind uranyl both equatorially and axially for highly selective sequestration. Efficient and durable chromatography supports for lanthanide separation will be generated by (1) identifying robust peptoid-based ligands capable of binding different lanthanides with variable affinities, and (2) developing practical synthetic methods for the attachment of these ligands to Dowex ion exchange resins.

  9. Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

    International Nuclear Information System (INIS)

    Lin, Lin; Yang, Chao; Chen, Mohan; He, Lixin

    2013-01-01

    We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn–Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating the charge density, the total energy, the Helmholtz free energy and the atomic forces (including both the Hellmann–Feynman force and the Pulay force) without using the eigenvalues and eigenvectors of the Kohn–Sham Hamiltonian. We also show how to update the chemical potential without using Kohn–Sham eigenvalues. The advantage of using PEXSI is that it has a computational complexity much lower than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEXSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEXSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEXSI are modest. This even makes it possible to perform Kohn–Sham DFT calculations for 10 000-atom nanotubes with a sequential implementation of the selected inversion algorithm. We also perform an accurate geometry optimization calculation on a truncated (8, 0) boron nitride nanotube system containing 1024 atoms. Numerical results indicate that the use of PEXSI does not lead to loss of the accuracy required in a practical DFT calculation. (paper)

  10. Hydrazinonicotinic acid derivatization for selective ionization and improved glycan structure characterization by MALDI-MS.

    Science.gov (United States)

    Jiao, Jing; Yang, Lijun; Zhang, Ying; Lu, Haojie

    2015-08-21

    The analysis of glycan is important for understanding cell biology and disease processes because the glycans play a key role in many important biological behaviors, such as cell division, cellular localization, tumor immunology and inflammation. Nevertheless, it is still hard work to analyze glycans by MALDI-MS, which generally stems from the inherent low abundance and the low ionization efficiency of glycans. Moreover, the difficulty in generating informative fragmentations further hinders glycans structure characterization. In this work, hydrazinonicotinic acid (HYNIC) was used as a novel derivatized reagent for improved and selective detection of glycans. Through tagging the reducing terminus of glycans with the diazanyl group of HYNIC, significant enhancement of the ionization efficiency of glycans was achieved. After derivatization, the signal to noise ratio (S/N) of the maltoheptaose was improved by more than one order of magnitude in positive mode. HYNIC derivatization also allowed the sensitive detection of sialylated glycan in negative mode, with a 15 fold enhancement of S/N. Interestingly, it is noteworthy that the HYNIC reagent not only effectively labeled the reducing end of glycans in the presence of tryptic peptides, but also suppressed the ionization of peptides, enabling the direct detection of glycans from glycoprotein without separation. Therefore, analysis of glycans became easier due to the omission of a pre-separation step. Importantly, by using different acid reagents as the catalyst, derivatized product signals corresponding to [M + Na](+) or [M + H](+) were obtained respectively, which yield complementary fragmentation patterns for the structure elucidation of glycans. Finally, more than 40 N-glycans were successfully detected in 10 μL human serum using this method.

  11. Vertical electro-absorption modulator design and its integration in a VCSEL

    Science.gov (United States)

    Marigo-Lombart, L.; Calvez, S.; Arnoult, A.; Thienpont, H.; Almuneau, G.; Panajotov, K.

    2018-04-01

    Electro-absorption modulators, either embedded in CMOS technology or integrated with a semiconductor laser, are of high interest for many applications such as optical communications, signal processing and 3D imaging. Recently, the integration of a surface-normal electro-absorption modulator into a vertical-cavity surface-emitting laser has been considered. In this paper we implement a simple quantum well electro-absorption model and design and optimize an asymmetric Fabry-Pérot semiconductor modulator while considering all physical properties within figures of merit. We also extend this model to account for the impact of temperature on the different parameters involved in the calculation of the absorption, such as refractive indices and exciton transition broadening. Two types of vertical modulator structures have been fabricated and experimentally characterized by reflectivity and photocurrent measurements demonstrating a very good agreement with our model. Finally, preliminary results of an electro-absorption modulator vertically integrated with a vertical-cavity surface-emitting laser device are presented, showing good modulation performances required for high speed communications.

  12. Improving accuracy of overhanging structures for selective laser melting through reliability characterization of single track formation on thick powder beds

    DEFF Research Database (Denmark)

    Mohanty, Sankhya; Hattel, Jesper Henri

    2016-01-01

    Repeatability and reproducibility of parts produced by selective laser melting is a standing issue, and coupled with a lack of standardized quality control presents a major hindrance towards maturing of selective laser melting as an industrial scale process. Consequently, numerical process...... modelling has been adopted towards improving the predictability of the outputs from the selective laser melting process. Establishing the reliability of the process, however, is still a challenge, especially in components having overhanging structures.In this paper, a systematic approach towards...... establishing reliability of overhanging structure production by selective laser melting has been adopted. A calibrated, fast, multiscale thermal model is used to simulate the single track formation on a thick powder bed. Single tracks are manufactured on a thick powder bed using same processing parameters...

  13. The Shell Structure Effect on the Vapor Selectivity of Monolayer-Protected Gold Nanoparticle Sensors

    Directory of Open Access Journals (Sweden)

    Rui-Xuan Huang

    2014-02-01

    Full Text Available Four types of monolayer-protected gold nanoclusters (MPCs were synthesized and characterized as active layers of vapor sensors. An interdigitated microelectrode (IDE and quartz crystal microbalance (QCM were used to measure the electrical resistance and mass loading changes of MPC films during vapor sorption. The vapor sensing selectivity was influenced by the ligand structure of the monolayer on the surface of gold nanoparticles. The responses of MPC-coated QCM were mainly determined according to the affinity between the vapors and surface ligands of MPCs. The responses to the resistance changes of the MPC films were due to the effectiveness of the swelling when vapor was absorbed. It was observed that resistive sensitivity to polar organics could be greatly enhanced when the MPC contained ligands that contain interior polar functional groups with exterior nonpolar groups. This finding reveals that reducing interparticle attraction by using non-polar exterior groups could increase effective swelling and therefore enhance the sensitivity of MPC-coated chemiresistors.

  14. Intragranular cellular segregation network structure strengthening 316L stainless steel prepared by selective laser melting

    Science.gov (United States)

    Zhong, Yuan; Liu, Leifeng; Wikman, Stefan; Cui, Daqing; Shen, Zhijian

    2016-03-01

    A feasibility study was performed to fabricate ITER In-Vessel components by Selective Laser Melting (SLM) supported by Fusion for Energy (F4E). Almost fully dense 316L stainless steel (SS316L) components were prepared from gas-atomized powder and with optimized SLM processing parameters. Tensile tests and Charpy-V tests were carried out at 22 °C and 250 °C and the results showed that SLM SS316L fulfill the RCC-MR code. Microstructure characterization reveals the presence of hierarchical macro-, micro- and nano-structures in as-built samples that were very different from SS316L microstructures prepared by other established methods. The formation of a characteristic intragranular cellular segregation network microstructure appears to contribute to the increase of yield strength without losing ductility. Silicon oxide nano-inclusions were formed during the SLM process that generated a micro-hardness fluctuation in the building direction. The combined influence of a cellular microstructure and the nano-inclusions constraints the size of ductile dimples to nano-scale. The crack propagation is hindered by a pinning effect that improves the defect-tolerance of the SLM SS316L. This work proves that it was possible to manufacture SS316L with properties suitable for ITER First Wall panels. Further studies on irradiation properties of SLM SS316L and manufacturing of larger real-size components are needed.

  15. Structural properties of H13 tool steel parts produced with use of selective laser melting technology

    International Nuclear Information System (INIS)

    Šafka, J; Ackermann, M; Voleský, L

    2016-01-01

    This paper deals with establishing of building parameters for 1.2344 (H13) tool steel processed using Selective Laser Melting (SLM) technology with layer thickness of 50 µm. In the first part of the work, testing matrix of models in the form of a cube with chamfered edge were built under various building parameters such as laser scanning speed and laser power. Resulting models were subjected to set of tests including measurement of surface roughness, inspection of inner structure with aid of Light Optical Microscopy and Scanning Electron Microscopy and evaluation of micro-hardness. These tests helped us to evaluate an influence of changes in building strategy to the properties of the resulting model. In the second part of the work, mechanical properties of the H13 steel were examined. For this purpose, the set of samples in the form of “dog bone” were printed under three different alignments towards the building plate and tested on universal testing machine. Mechanical testing of the samples should then reveal if the different orientation and thus different layering of the material somehow influence its mechanical properties. For this type of material, the producer provides the parameters for layer thickness of 30 µm only. Thus, our 50 µm building strategy brings shortening of the building time which is valuable especially for large models. Results of mechanical tests show slight variation in mechanical properties for various alignment of the sample. (paper)

  16. Structural properties of H13 tool steel parts produced with use of selective laser melting technology

    Science.gov (United States)

    Šafka, J.; Ackermann, M.; Voleský, L.

    2016-04-01

    This paper deals with establishing of building parameters for 1.2344 (H13) tool steel processed using Selective Laser Melting (SLM) technology with layer thickness of 50 µm. In the first part of the work, testing matrix of models in the form of a cube with chamfered edge were built under various building parameters such as laser scanning speed and laser power. Resulting models were subjected to set of tests including measurement of surface roughness, inspection of inner structure with aid of Light Optical Microscopy and Scanning Electron Microscopy and evaluation of micro-hardness. These tests helped us to evaluate an influence of changes in building strategy to the properties of the resulting model. In the second part of the work, mechanical properties of the H13 steel were examined. For this purpose, the set of samples in the form of “dog bone” were printed under three different alignments towards the building plate and tested on universal testing machine. Mechanical testing of the samples should then reveal if the different orientation and thus different layering of the material somehow influence its mechanical properties. For this type of material, the producer provides the parameters for layer thickness of 30 µm only. Thus, our 50 µm building strategy brings shortening of the building time which is valuable especially for large models. Results of mechanical tests show slight variation in mechanical properties for various alignment of the sample.

  17. [Selection of occlusal scheme on the basis of pressure distribution on supporting structures under complete dentures].

    Science.gov (United States)

    Nagao, Kan; Kawano, Fumiaki; Ichikawa, Tetsuo

    2004-12-01

    In case of making complete dentures, we have to consider not only denture stability but also the restoration of aesthetics and function such as mastication and speech. However these are contradictory theoretically from the point of view of denture stability, and it is very difficult to satisfy both requirements in the case of a patient who has poor upper and lower alveolar ridges. We investigated the effect of artificial posterior teeth form and occlusal scheme on the distribution of pressure on supporting structures under complete dentures during mastication with upper and lower edentulous simulators. In this report, a guideline for the selection of occlusal scheme for complete dentures, based on our previous investigations, is described. The occlusal scheme remarkably affected the distribution of pressure under simulated complete dentures, as shown by comparing the distribution of pressure using two different occlusal schemes:fully balanced occlusion and lingualized occlusion. However other factors such as posterior teeth form and position affect the distribution of pressure as well, and are related to each other. Therefore, not only occlusal scheme but also posterior artificial teeth form has to be considered, and the form of posterior teeth should be carefully and comprehensively decided when making complete dentures.

  18. Genetic structure and genetic diversity of Swietenia macrophylla in areas subjected to selective logging in Quintana Roo, Mexico

    OpenAIRE

    Alcalá, Raúl Ernesto; Cruz, Silvia De la; Gutiérrez-Granados, Gabriel

    2015-01-01

    The hypothesis that selective logging has a negative effect by altering the genetic parameters of tropical tree species was evaluated. The genetic diversity and genetic structure between adult trees (N = 47) and saplings (N = 50) of Swietenia macrophylla were contrasted within an area subjected to selective logging in the Mayan zone. Although differences in the number of alleles and in their frequencies were detected between both groups, the observed and expected heterozygosity and the coeffi...

  19. Probabilistic Structural Analysis Methods for select space propulsion system components (PSAM). Volume 3: Literature surveys and technical reports

    Science.gov (United States)

    1992-01-01

    The technical effort and computer code developed during the first year are summarized. Several formulations for Probabilistic Finite Element Analysis (PFEA) are described with emphasis on the selected formulation. The strategies being implemented in the first-version computer code to perform linear, elastic PFEA is described. The results of a series of select Space Shuttle Main Engine (SSME) component surveys are presented. These results identify the critical components and provide the information necessary for probabilistic structural analysis.

  20. Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Whitehead, Lewis; Dobler, Markus R.; Radetich, Branko; Zhu, Yanyi; Atadja, Peter W.; Claiborne, Tavina; Grob, Jonathan E.; McRiner, Andrew; Pancost, Margaret R.; Patnaik, Anup; Shao, Wenlin; Shultz, Michael; Tichkule, Ritesh; Tommasi, Ruben A.; Vash, Brian; Wang, Ping; Stams, Travis (Novartis)

    2013-11-20

    Herein we report the discovery of a family of novel yet simple, amino-acid derived class I HDAC inhibitors that demonstrate isoform selectivity via access to the internal acetate release channel. Isoform selectivity criteria is discussed on the basis of X-ray crystallography and molecular modeling of these novel inhibitors bound to HDAC8, potentially revealing insights into the mechanism of enzymatic function through novel structural features revealed at the atomic level.

  1. Understanding Boron through Size-Selected Clusters: Structure, Chemical Bonding, and Fluxionality

    Energy Technology Data Exchange (ETDEWEB)

    Sergeeva, Alina P.; Popov, Ivan A.; Piazza, Zachary A.; Li, Wei-Li; Romanescu, Constantin; Wang, Lai S.; Boldyrev, Alexander I.

    2014-04-15

    /C analogy. It is believed that the electronic transmutation concept will be effective and valuable in aiding the design of new boride materials with predictable properties. The study of boron clusters with intermediate properties between those of individual atoms and bulk solids has given rise to a unique opportunity to broaden the frontier of boron chemistry. Understanding boron clusters has spurred experimentalists and theoreticians to find new boron-based nanomaterials, such as boron fullerenes, nanotubes, two-dimensional boron, and new compounds containing boron clusters as building blocks. Here, a brief and timely overview is presented addressing the recent progress made on boron clusters and the approaches used in the authors’ laboratories to determine the structure, stability, and chemical bonding of size-selected boron clusters by joint photoelectron spectroscopy and theoretical studies. Specifically, key findings on all-boron hydrocarbon analogues, metal-centered boron wheels, and electronic transmutation in boron clusters are summarized.

  2. Both Epistasis and Diversifying Selection Drive the Structural Evolution of the Ebola Virus Glycoprotein Mucin-Like Domain.

    Science.gov (United States)

    Ibeh, Neke; Nshogozabahizi, Jean Claude; Aris-Brosou, Stéphane

    2016-06-01

    Throughout the last 3 decades, Ebola virus (EBOV) outbreaks have been confined to isolated areas within Central Africa; however, the 2014 variant reached unprecedented transmission and mortality rates. While the outbreak was still under way, it was reported that the variant leading up to this outbreak evolved faster than previous EBOV variants, but evidence for diversifying selection was undetermined. Here, we test this selection hypothesis and show that while previous EBOV outbreaks were preceded by bursts of diversification, evidence for site-specific diversifying selection during the emergence of the 2014 EBOV clade is weak. However, we show strong evidence supporting an interplay between selection and correlated evolution (epistasis), particularly in the mucin-like domain (MLD) of the EBOV glycoprotein. By reconstructing ancestral structures of the MLD, we further propose a structural mechanism explaining how the substitutions that accumulated between 1918 and 1969 distorted the MLD, while more recent epistatic substitutions restored part of the structure, with the most recent substitution being adaptive. We suggest that it is this complex interplay between weak selection, epistasis, and structural constraints that has shaped the evolution of the 2014 EBOV variant. The role that selection plays in the emergence of viral epidemics remains debated, particularly in the context of the 2014 EBOV outbreak. Most critically, should such evidence exist, it is generally unclear how this relates to function and increased virulence. Here, we show that the viral lineage leading up to the 2014 outbreak underwent a complex interplay between selection and correlated evolution (epistasis) in a protein region that is critical for immune evasion. We then reconstructed the three-dimensional structure of this domain and showed that the initial mutations in this lineage deformed the structure, while subsequent mutations restored part of the structure. Along this mutational path, the

  3. Simulation Analysis and Performance Study of CoCrMo Porous Structure Manufactured by Selective Laser Melting

    Science.gov (United States)

    Guoqing, Zhang; Junxin, Li; Jin, Li; Chengguang, Zhang; Zefeng, Xiao

    2018-04-01

    To fabricate porous implants with improved biocompatibility and mechanical properties that are matched to their application using selective laser melting (SLM), flow within the mold and compressive properties and performance of the porous structures must be comprehensively studied. Parametric modeling was used to build 3D models of octahedron and hexahedron structures. Finite element analysis was used to evaluate the mold flow and compressive properties of the parametric porous structures. A DiMetal-100 SLM molding apparatus was used to manufacture the porous structures and the results evaluated by light microscopy. The results showed that parametric modeling can produce robust models. Square structures caused higher blood cell adhesion than cylindrical structures. "Vortex" flow in square structures resulted in chaotic distribution of blood elements, whereas they were mostly distributed around the connecting parts in the cylindrical structures. No significant difference in elastic moduli or compressive strength was observed in square and cylindrical porous structures of identical characteristics. Hexahedron, square and cylindrical porous structures had the same stress-strain properties. For octahedron porous structures, cylindrical structures had higher stress-strain properties. Using these modeling and molding results, an important basis for designing and the direct manufacture of fixed biological implants is provided.

  4. Simulation Analysis and Performance Study of CoCrMo Porous Structure Manufactured by Selective Laser Melting

    Science.gov (United States)

    Guoqing, Zhang; Junxin, Li; Jin, Li; Chengguang, Zhang; Zefeng, Xiao

    2018-05-01

    To fabricate porous implants with improved biocompatibility and mechanical properties that are matched to their application using selective laser melting (SLM), flow within the mold and compressive properties and performance of the porous structures must be comprehensively studied. Parametric modeling was used to build 3D models of octahedron and hexahedron structures. Finite element analysis was used to evaluate the mold flow and compressive properties of the parametric porous structures. A DiMetal-100 SLM molding apparatus was used to manufacture the porous structures and the results evaluated by light microscopy. The results showed that parametric modeling can produce robust models. Square structures caused higher blood cell adhesion than cylindrical structures. "Vortex" flow in square structures resulted in chaotic distribution of blood elements, whereas they were mostly distributed around the connecting parts in the cylindrical structures. No significant difference in elastic moduli or compressive strength was observed in square and cylindrical porous structures of identical characteristics. Hexahedron, square and cylindrical porous structures had the same stress-strain properties. For octahedron porous structures, cylindrical structures had higher stress-strain properties. Using these modeling and molding results, an important basis for designing and the direct manufacture of fixed biological implants is provided.

  5. Your choice MATor(s) : large-scale quantitative anonymity assessment of Tor path selection algorithms against structural attacks

    OpenAIRE

    Backes, Michael; Meiser, Sebastian; Slowik, Marcin

    2015-01-01

    In this paper, we present a rigorous methodology for quantifying the anonymity provided by Tor against a variety of structural attacks, i.e., adversaries that compromise Tor nodes and thereby perform eavesdropping attacks to deanonymize Tor users. First, we provide an algorithmic approach for computing the anonymity impact of such structural attacks against Tor. The algorithm is parametric in the considered path selection algorithm and is, hence, capable of reasoning about variants of Tor and...

  6. Selectivity in Ligand Binding to Uranyl Compounds: A Synthetic, Structural, Thermodynamic and Computational Study

    Energy Technology Data Exchange (ETDEWEB)

    Arnold, John [Univ. of California, Berkeley, CA (United States)

    2017-12-06

    The uranyl cation (UO22+) is the most abundant form of uranium on the planet. It is estimated that 4.5 billion tons of uranium in this form exist in sea water. The ability to bind and extract the uranyl cation from aqueous solution while separating it from other elements would provide a limitless source of nuclear fuel. A large body of research concerns the selective recognition and extraction of uranyl. A stable molecule, the cation has a linear O=U=O geometry. The short U-O bonds (1.78 Å) arise from the combination of uranium 5f/6d and oxygen 2p orbitals. Due to the oxygen moieties being multiply bonded, these sites were not thought to be basic enough for Lewis acidic coordination to be a viable approach to sequestration. We believe that the goal of developing a practical system for uranium separation from seawater will not be attained without new insights into our existing fundamental knowledge of actinide chemistry. We posit that detailed studies of the kinetic and thermodynamic factors that influence interactions between f-elements and ligands with a range of donor atoms is essential to any major advance in this important area. The goal of this research is thus to broaden the coordination chemistry of the uranyl ion by studying new ligand systems via synthetic, structural, thermodynamic and computational methods. We anticipate that this fundamental science will find use beyond actinide separation technologies in areas such as nuclear waste remediation and nuclear materials.

  7. Investigating energy-based pool structure selection in the structure ensemble modeling with experimental distance constraints: The example from a multidomain protein Pub1.

    Science.gov (United States)

    Zhu, Guanhua; Liu, Wei; Bao, Chenglong; Tong, Dudu; Ji, Hui; Shen, Zuowei; Yang, Daiwen; Lu, Lanyuan

    2018-05-01

    The structural variations of multidomain proteins with flexible parts mediate many biological processes, and a structure ensemble can be determined by selecting a weighted combination of representative structures from a simulated structure pool, producing the best fit to experimental constraints such as interatomic distance. In this study, a hybrid structure-based and physics-based atomistic force field with an efficient sampling strategy is adopted to simulate a model di-domain protein against experimental paramagnetic relaxation enhancement (PRE) data that correspond to distance constraints. The molecular dynamics simulations produce a wide range of conformations depicted on a protein energy landscape. Subsequently, a conformational ensemble recovered with low-energy structures and the minimum-size restraint is identified in good agreement with experimental PRE rates, and the result is also supported by chemical shift perturbations and small-angle X-ray scattering data. It is illustrated that the regularizations of energy and ensemble-size prevent an arbitrary interpretation of protein conformations. Moreover, energy is found to serve as a critical control to refine the structure pool and prevent data overfitting, because the absence of energy regularization exposes ensemble construction to the noise from high-energy structures and causes a more ambiguous representation of protein conformations. Finally, we perform structure-ensemble optimizations with a topology-based structure pool, to enhance the understanding on the ensemble results from different sources of pool candidates. © 2018 Wiley Periodicals, Inc.

  8. Effect of vegetation structure on breeding territory selection by red-winged blackbirds in a floodplain forest restoration project

    Science.gov (United States)

    Maria A. Furey; Dirk E. Burhans; Hong He; Michael A. Gold; Bruce E. Cutter

    2003-01-01

    Our research investigates the role of vegetation structure in the selection of breeding territories by red-winged blackbirds (Agelaius phoeniceus) in two floodplain oak-restoration sites. Perches are used extensively by red-winged blackbirds in territorial display during the spring (Yasukawa and Searcy 1995). We hypothesized that breeding territory...

  9. Performance of a 60-GHz DCM-OFDM and BPSK-Impulse Ultra-Wideband System with Radio-Over-Fiber and Wireless Transmission Employing a Directly-Modulated VCSEL

    DEFF Research Database (Denmark)

    Beltrán, Marta; Jensen, Jesper Bevensee; Yu, Xianbin

    2011-01-01

    The performance of radio-over-fiber optical transmission employing vertical-cavity surface-emitting lasers (VCSELs), and further wireless transmission, of the two major ultra-wideband (UWB) implementations is reported when operating in the 60-GHz radio band. Performance is evaluated at 1.44 Gbit...... in bend-insensitive single-mode fiber with wireless transmission up to 5 m in both cases is demonstrated with no penalty. A simulation analysis has also been performed in order to investigate the operational limits. The analysis results are in excellent agreement with the experimental work and indicate...... good tolerance to chromatic dispersion due to the chirp characteristics of electro-optical conversion when a directly-modulated VCSEL is employed. The performance comparison indicates that BPSK-IR UWB exhibits better tolerance to optical transmission impairments requiring lower received optical power...

  10. Selectivity on-target of bromodomain chemical probes by structure-guided medicinal chemistry and chemical biology.

    Science.gov (United States)

    Galdeano, Carles; Ciulli, Alessio

    2016-09-01

    Targeting epigenetic proteins is a rapidly growing area for medicinal chemistry and drug discovery. Recent years have seen an explosion of interest in developing small molecules binding to bromodomains, the readers of acetyl-lysine modifications. A plethora of co-crystal structures has motivated focused fragment-based design and optimization programs within both industry and academia. These efforts have yielded several compounds entering the clinic, and many more are increasingly being used as chemical probes to interrogate bromodomain biology. High selectivity of chemical probes is necessary to ensure biological activity is due to an on-target effect. Here, we review the state-of-the-art of bromodomain-targeting compounds, focusing on the structural basis for their on-target selectivity or lack thereof. We also highlight chemical biology approaches to enhance on-target selectivity.

  11. Structure-activity relationship of 9-methylstreptimidone, a compound that induces apoptosis selectively in adult T-cell leukemia cells.

    Science.gov (United States)

    Takeiri, Masatoshi; Ota, Eisuke; Nishiyama, Shigeru; Kiyota, Hiromasa; Umezawa, Kazuo

    2012-01-01

    We previously reported that 9-methylstreptimidone, a piperidine compound isolated from a culture filtrate of Streptomyces, induces apoptosis selectively in adult T-cell leukemia cells. It was screened for a compound that inhibits LPS-induced NF-kappaB and NO production in mouse macrophages. However, 9-methystreptimidone is poorly obtained from the producing microorganism and difficult to synthesize. Therefore, in the present research, we studied the structure-activity relationship to look for new selective inhibitors. We found that the structure of the unsaturated hydrophobic portion of 9-methylstreptimidone was essential for the inhibition of LPS-induced NO production. Among the 9-methylstreptimidone-related compounds tested, (+/-)-4,alpha-diepi-streptovitacin A inhibited NO production in macrophage-like cells as potently as 9-methylstreptimidone and without cellular toxicity. Moreover, this compound selectively induced apoptosis in adult T-cell leukemia MT-1 cells.

  12. Resonant MEMS tunable VCSEL

    DEFF Research Database (Denmark)

    Ansbæk, Thor; Chung, Il-Sug; Semenova, Elizaveta

    2013-01-01

    We demonstrate how resonant excitation of a microelectro-mechanical system can be used to increase the tuning range of a vertical-cavity surface-emitting laser two-fold by enabling both blue- and red-shifting of the wavelength. In this way a short-cavity design enabling wide tuning range can...... be realized. A high-index-contrast subwavelength grating verticalcavity surface-emitting laser with a monolithically integrated anti-reflection coating is presented. By incorporating an antireflection coating into the air cavity, higher tuning efficiency can be achieved at low threshold current. The first...

  13. Long-term response to genomic selection: effects of estimation method and reference population structure for different genetic architectures.

    Science.gov (United States)

    Bastiaansen, John W M; Coster, Albart; Calus, Mario P L; van Arendonk, Johan A M; Bovenhuis, Henk

    2012-01-24

    Genomic selection has become an important tool in the genetic improvement of animals and plants. The objective of this study was to investigate the impacts of breeding value estimation method, reference population structure, and trait genetic architecture, on long-term response to genomic selection without updating marker effects. Three methods were used to estimate genomic breeding values: a BLUP method with relationships estimated from genome-wide markers (GBLUP), a Bayesian method, and a partial least squares regression method (PLSR). A shallow (individuals from one generation) or deep reference population (individuals from five generations) was used with each method. The effects of the different selection approaches were compared under four different genetic architectures for the trait under selection. Selection was based on one of the three genomic breeding values, on pedigree BLUP breeding values, or performed at random. Selection continued for ten generations. Differences in long-term selection response were small. For a genetic architecture with a very small number of three to four quantitative trait loci (QTL), the Bayesian method achieved a response that was 0.05 to 0.1 genetic standard deviation higher than other methods in generation 10. For genetic architectures with approximately 30 to 300 QTL, PLSR (shallow reference) or GBLUP (deep reference) had an average advantage of 0.2 genetic standard deviation over the Bayesian method in generation 10. GBLUP resulted in 0.6% and 0.9% less inbreeding than PLSR and BM and on average a one third smaller reduction of genetic variance. Responses in early generations were greater with the shallow reference population while long-term response was not affected by reference population structure. The ranking of estimation methods was different with than without selection. Under selection, applying GBLUP led to lower inbreeding and a smaller reduction of genetic variance while a similar response to selection was

  14. Semi-structured interview is a reliable and feasible tool for selection of doctors for general practice specialist training.

    Science.gov (United States)

    Isaksen, Jesper Hesselbjerg; Hertel, Niels Thomas; Kjær, Niels Kristian

    2013-09-01

    In order to optimise the selection process for admission to specialist training in family medicine, we developed a new design for structured applications and selection interviews. The design contains semi-structured interviews, which combine individualised elements from the applications with standardised behaviour-based questions. This paper describes the design of the tool, and offers reflections concerning its acceptability, reliability and feasibility. We used a combined quantitative and qualitative evaluation method. Ratings obtained by the applicants in two selection rounds were analysed for reliability and generalisability using the GENOVA programme. Applicants and assessors were randomly selected for individual semi-structured in-depth interviews. The qualitative data were analysed in accordance with the grounded theory method. Quantitative analysis yielded a high Cronbach's alpha of 0.97 for the first round and 0.90 for the second round, and a G coefficient of the first round of 0.74 and of the second round of 0.40. Qualitative analysis demonstrated high acceptability and fairness and it improved the assessors' judgment. Applicants reported concerns about loss of personality and some anxiety. The applicants' ability to reflect on their competences was important. The developed selection tool demonstrated an acceptable level of reliability, but only moderate generalisability. The users found that the tool provided a high degree of acceptability; it is a feasible and useful tool for -selection of doctors for specialist training if combined with work-based assessment. Studies on the benefits and drawbacks of this tool compared with other selection models are relevant. not relevant. not relevant.

  15. The role of parasite-driven selection in shaping landscape genomic structure in red grouse (Lagopus lagopus scotica).

    Science.gov (United States)

    Wenzel, Marius A; Douglas, Alex; James, Marianne C; Redpath, Steve M; Piertney, Stuart B

    2016-01-01

    Landscape genomics promises to provide novel insights into how neutral and adaptive processes shape genome-wide variation within and among populations. However, there has been little emphasis on examining whether individual-based phenotype-genotype relationships derived from approaches such as genome-wide association (GWAS) manifest themselves as a population-level signature of selection in a landscape context. The two may prove irreconcilable as individual-level patterns become diluted by high levels of gene flow and complex phenotypic or environmental heterogeneity. We illustrate this issue with a case study that examines the role of the highly prevalent gastrointestinal nematode Trichostrongylus tenuis in shaping genomic signatures of selection in red grouse (Lagopus lagopus scotica). Individual-level GWAS involving 384 SNPs has previously identified five SNPs that explain variation in T. tenuis burden. Here, we examine whether these same SNPs display population-level relationships between T. tenuis burden and genetic structure across a small-scale landscape of 21 sites with heterogeneous parasite pressure. Moreover, we identify adaptive SNPs showing signatures of directional selection using F(ST) outlier analysis and relate population- and individual-level patterns of multilocus neutral and adaptive genetic structure to T. tenuis burden. The five candidate SNPs for parasite-driven selection were neither associated with T. tenuis burden on a population level, nor under directional selection. Similarly, there was no evidence of parasite-driven selection in SNPs identified as candidates for directional selection. We discuss these results in the context of red grouse ecology and highlight the broader consequences for the utility of landscape genomics approaches for identifying signatures of selection. © 2015 John Wiley & Sons Ltd.

  16. Structure and Mechanical Properties of the AlSi10Mg Alloy Samples Manufactured by Selective Laser Melting

    Science.gov (United States)

    Li, Xiaodan; Ni, Jiaqiang; Zhu, Qingfeng; Su, Hang; Cui, Jianzhong; Zhang, Yifei; Li, Jianzhong

    2017-11-01

    The AlSi10Mg alloy samples with the size of 14×14×91mm were produced by the selective laser melting (SLM) method in different building direction. The structures and the properties at -70°C of the sample in different direction were investigated. The results show that the structure in different building direction shows different morphology. The fish scale structures distribute on the side along the building direction, and the oval structures distribute on the side vertical to the building direction. Some pores in with the maximum size of 100 μm exist of the structure. And there is no major influence for the build orientation on the tensile properties. The tensile strength and the elongation of the sample in the building direction are 340 Mpa and 11.2 % respectively. And the tensile strength and the elongation of the sample vertical to building direction are 350 Mpa and 13.4 % respectively

  17. The spatial structure of habitat selection: A caribou's-eye-view

    Science.gov (United States)

    Mayor, Stephen J.; Schaefer, James A.; Schneider, David C.; Mahoney, Shane P.

    2009-03-01

    Greater understanding of habitat selection requires investigation at the scales at which organisms perceive and respond to their environment. Such knowledge could reveal the relative importance of factors limiting populations and the extent of response to habitat changes, and so guide conservation initiatives. We conducted a novel, spatially explicit analysis of winter habitat selection by caribou ( Rangifer tarandus) in Newfoundland, Canada, to elucidate the spatial scales of habitat selection. We combined conventional hierarchical habitat analysis with a newly developed geospatial approach that quantifies selection across scales as the difference in variance between available and used sites. We used both ordination and univariate analyses of lichen and plant cover, snow hardness and depth. This represents the first use of ordination with geostatistics for the assessment of habitat selection. Caribou habitat selection was driven by shallow, soft snow and high cover of Cladina lichens and was strongest at feeding microsites (craters) and broader feeding areas. Habitat selection was most evident at distance lags of up to 15 km, perhaps an indication of the perceptual abilities of caribou.

  18. Applications of Piezoelectric Materials in Structural Health Monitoring and Repair: Selected Research Examples.

    Science.gov (United States)

    Duan, Wen Hui; Wang, Quan; Quek, Ser Tong

    2010-12-06

    The paper reviews the recent applications of piezoelectric materials in structural health monitoring and repair conducted by the authors. First, commonly used piezoelectric materials in structural health monitoring and structure repair are introduced. The analysis of plain piezoelectric sensors and actuators and interdigital transducer and their applications in beam, plate and pipe structures for damage detection are reviewed in detail. Second, an overview is presented on the recent advances in the applications of piezoelectric materials in structural repair. In addition, the basic principle and the current development of the technique are examined.

  19. Applications of Piezoelectric Materials in Structural Health Monitoring and Repair: Selected Research Examples

    Directory of Open Access Journals (Sweden)

    Ser Tong Quek

    2010-12-01

    Full Text Available The paper reviews the recent applications of piezoelectric materials in structural health monitoring and repair conducted by the authors. First, commonly used piezoelectric materials in structural health monitoring and structure repair are introduced. The analysis of plain piezoelectric sensors and actuators and interdigital transducer and their applications in beam, plate and pipe structures for damage detection are reviewed in detail. Second, an overview is presented on the recent advances in the applications of piezoelectric materials in structural repair. In addition, the basic principle and the current development of the technique are examined.

  20. The influence of food abundance, food dispersion and habitat structure on territory selection and size of an Afrotropical terrestrial insectivore

    Science.gov (United States)

    Stanley, Thomas R.; Newmark, William D.

    2015-01-01

    Most tropical insectivorous birds, unlike their temperate counterparts, hold and defend a feeding and breeding territory year-around. However, our understanding of ecological factors influencing territory selection and size in tropical insectivores is limited. Here we examine three prominent hypotheses relating food abundance, food dispersion (spatial arrangement of food items), and habitat structure to territoriality in the Usambara Thrush Turdus roehli. We first compared leaf-litter macro-invertebrate abundance and dispersion, and habitat structure between territories and random sites. We then examined the relation between these same ecological factors and territory size. Invertebrate abundance and dispersion were sparsely and evenly distributed across our study system and did not vary between territories and random sites. In contrast, habitat structure did vary between territories and random sites indicating the Usambara Thrush selects territories with open understorey and closed overstorey habitat. Invertebrate abundance and dispersion within territories of the Usambara Thrush were not associated with habitat structure. We believe the most likely explanation for the Usambara Thrush’s preference for open understorey and closed overstorey habitat relates to foraging behavior. Using information-theoretic model selection we found that invertebrate abundance was the highest-ranked predictor of territory size and was inversely related, consistent with food value theory of territoriality.

  1. Relevance feature selection of modal frequency-ambient condition pattern recognition in structural health assessment for reinforced concrete buildings

    Directory of Open Access Journals (Sweden)

    He-Qing Mu

    2016-08-01

    Full Text Available Modal frequency is an important indicator for structural health assessment. Previous studies have shown that this indicator is substantially affected by the fluctuation of ambient conditions, such as temperature and humidity. Therefore, recognizing the pattern between modal frequency and ambient conditions is necessary for reliable long-term structural health assessment. In this article, a novel machine-learning algorithm is proposed to automatically select relevance features in modal frequency-ambient condition pattern recognition based on structural dynamic response and ambient condition measurement. In contrast to the traditional feature selection approaches by examining a large number of combinations of extracted features, the proposed algorithm conducts continuous relevance feature selection by introducing a sophisticated hyperparameterization on the weight parameter vector controlling the relevancy of different features in the prediction model. The proposed algorithm is then utilized for structural health assessment for a reinforced concrete building based on 1-year daily measurements. It turns out that the optimal model class including the relevance features for each vibrational mode is capable to capture the pattern between the corresponding modal frequency and the ambient conditions.

  2. Target and Tissue Selectivity Prediction by Integrated Mechanistic Pharmacokinetic-Target Binding and Quantitative Structure Activity Modeling.

    Science.gov (United States)

    Vlot, Anna H C; de Witte, Wilhelmus E A; Danhof, Meindert; van der Graaf, Piet H; van Westen, Gerard J P; de Lange, Elizabeth C M

    2017-12-04

    Selectivity is an important attribute of effective and safe drugs, and prediction of in vivo target and tissue selectivity would likely improve drug development success rates. However, a lack of understanding of the underlying (pharmacological) mechanisms and availability of directly applicable predictive methods complicates the prediction of selectivity. We explore the value of combining physiologically based pharmacokinetic (PBPK) modeling with quantitative structure-activity relationship (QSAR) modeling to predict the influence of the target dissociation constant (K D ) and the target dissociation rate constant on target and tissue selectivity. The K D values of CB1 ligands in the ChEMBL database are predicted by QSAR random forest (RF) modeling for the CB1 receptor and known off-targets (TRPV1, mGlu5, 5-HT1a). Of these CB1 ligands, rimonabant, CP-55940, and Δ 8 -tetrahydrocanabinol, one of the active ingredients of cannabis, were selected for simulations of target occupancy for CB1, TRPV1, mGlu5, and 5-HT1a in three brain regions, to illustrate the principles of the combined PBPK-QSAR modeling. Our combined PBPK and target binding modeling demonstrated that the optimal values of the K D and k off for target and tissue selectivity were dependent on target concentration and tissue distribution kinetics. Interestingly, if the target concentration is high and the perfusion of the target site is low, the optimal K D value is often not the lowest K D value, suggesting that optimization towards high drug-target affinity can decrease the benefit-risk ratio. The presented integrative structure-pharmacokinetic-pharmacodynamic modeling provides an improved understanding of tissue and target selectivity.

  3. Strength analysis and modeling of cellular lattice structures manufactured using selective laser melting for tooling applications

    DEFF Research Database (Denmark)

    Mahshid, Rasoul; Hansen, Hans Nørgaard; Loft Højbjerre, Klaus

    2016-01-01

    in injection molding tools and lattice structures. This research examines the effect of cellular lattice structures on the strength of workpieces additively manufactured from ultra high-strength steel powder. Two commercial SLM machines are used to fabricate cellular samples based on four architectures— solid...... with experimental data and it is shown that they agree well. The results from this research show that using lattice structures significantly reduces the strength of material with respect to solid samples while indicating no serious increase of strength compared to hollow structures. In combination with an analysis...

  4. Identifying Copy Number Variants under Selection in Geographically Structured Populations Based on -statistics

    Directory of Open Access Journals (Sweden)

    Hae-Hiang Song

    2012-06-01

    Full Text Available Large-scale copy number variants (CNVs in the human provide the raw material for delineating population differences, as natural selection may have affected at least some of the CNVs thus far discovered. Although the examination of relatively large numbers of specific ethnic groups has recently started in regard to inter-ethnic group differences in CNVs, identifying and understanding particular instances of natural selection have not been performed. The traditional FST measure, obtained from differences in allele frequencies between populations, has been used to identify CNVs loci subject to geographically varying selection. Here, we review advances and the application of multinomial-Dirichlet likelihood methods of inference for identifying genome regions that have been subject to natural selection with the FST estimates. The contents of presentation are not new; however, this review clarifies how the application of the methods to CNV data, which remains largely unexplored, is possible. A hierarchical Bayesian method, which is implemented via Markov Chain Monte Carlo, estimates locus-specific FST and can identify outlying CNVs loci with large values of FST. By applying this Bayesian method to the publicly available CNV data, we identified the CNV loci that show signals of natural selection, which may elucidate the genetic basis of human disease and diversity.

  5. An MCDA approach for the selection of bike projects based on structuring and appraising activities

    DEFF Research Database (Denmark)

    Barfod, Michael Bruhn

    2012-01-01

    This paper presents an MCDA approach for the structuring and appraising activities of a large and complex decision problem. More specifically, the paper makes use of the three-step structuring process for decision analysis proposed by von Winterfeldt and Edwards: 1) identifying the problem; 2) se...

  6. The structural basis for peptide selection by the transport receptor OppA

    NARCIS (Netherlands)

    Berntsson, Ronnie P-A; Doeven, Mark K.; Fusetti, Fabrizia; Duurkens, Ria H.; Sengupta, Durba; Marrink, Siewert-Jan; Thunnissen, Andy-Mark W. H.; Poolman, Bert; Slotboom, Dirk-Jan

    2009-01-01

    Oligopeptide-binding protein A (OppA) from Lactococcus lactis binds peptides of an exceptionally wide range of lengths (4-35 residues), with no apparent sequence preference. Here, we present the crystal structures of OppA in the open-and closed-liganded conformations. The structures directly explain

  7. Drug and Therapeutics (D & T) committees in Dutch hospitals : a nation-wide survey of structure, activities, and drug selection procedures

    NARCIS (Netherlands)

    Fijn, R; Brouwers, JRBJ; Knaap, RJ; De Jong-Van den Berg, LTW

    Aims To determine structure, activities and drug selection processes used by Dutch hospital drug and therapeutics (D & T) committees. Methods A pretested structured survey questionnaire based on the Australian process and impact indicators, previous research, and consultation of professionals was

  8. Selectivity control of photosensitive structures based on gallium arsenide phosphide solid solutions by changing the rate of surface recombination

    International Nuclear Information System (INIS)

    Tarasov, S A; Andreev, M Y; Lamkin, I A; Solomonov, A V

    2016-01-01

    In this paper, we demonstrate the effect of surface recombination on spectral sensitivity of structures based on gallium arsenide phosphide solid solutions. Simulation of the effect for structures based on a p-n junction and a Schottky barrier was carried out. Photodetectors with different rates of surface recombination were fabricated by using different methods of preliminary treatment of the semiconductor surface. We experimentally demonstrated the possibility to control photodetector selectivity by altering the rate of surface recombination. The full width at half maximum was reduced by almost 4 times, while a relatively small decrease in sensitivity at the maximum was observed. (paper)

  9. The Impact of the Support System’s Kinematic Structure on Selected Kinematic and Dynamic Quantities of an Experimental Crane

    Directory of Open Access Journals (Sweden)

    Trąbka Arkadiusz

    2014-12-01

    Full Text Available This paper presents a comparative analysis of two kinematic structures of the support system (with supports with bilateral and unilateral constraints, which were used in an experimental model of a crane. The computational model was developed by using the ADAMS software. The impact of the kinematic structure of the support system on selected kinematic and dynamic values that were recorded during the slewing motion was analysed. It was found, among other things, that an increased number of degrees of freedom of the support system leads to multiple distortions of time characteristics of kinematic and dynamic quantities.

  10. The modulation of inhibition of return by object-internal structure: implications for theories of object-based attentional selection.

    Science.gov (United States)

    Reppa, Irene; Leek, E Charles

    2003-06-01

    Recently, Vecera, Behrmann, and McGoldrick (2000), using a divided-attention task, reported that targets are detected more accurately when they occur on the same structural part of an object, suggesting that attention can be directed toward object-internal features. We present converging evidence using the object-based inhibition of return (IOR) paradigm as an implicit measure of selection. The results show that IOR is attenuated when cues and targets appear on the same part of an object relative to when they are separated by a part boundary. These findings suggest that object-based mechanisms of selection can operate over shape representations that make explicit information about object-internal structure.

  11. Structure-Based Design of a Novel Series of Potent, Selective Inhibitors of the Class I Phosphatidylinositol 3-Kinases

    Energy Technology Data Exchange (ETDEWEB)

    Smith, Adrian L.; D’Angelo, Noel D.; Bo, Yunxin Y.; Booker, Shon K.; Cee, Victor J.; Herberich, Brad; Hong, Fang-Tsao; Jackson, Claire L.M.; Lanman, Brian A.; Liu, Longbin; Nishimura, Nobuko; Pettus, Liping H.; Reed, Anthony B.; Tadesse, Seifu; Tamayo, Nuria A.; Wurz, Ryan P.; Yang, Kevin; Andrews, Kristin L.; Whittington, Douglas A.; McCarter, John D.; Miguel, Tisha San; Zalameda, Leeanne; Jiang, Jian; Subramanian, Raju; Mullady, Erin L.; Caenepeel, Sean; Freeman, Daniel J.; Wang, Ling; Zhang, Nancy; Wu, Tian; Hughes, Paul E.; Norman, Mark H. (Amgen)

    2012-09-17

    A highly selective series of inhibitors of the class I phosphatidylinositol 3-kinases (PI3Ks) has been designed and synthesized. Starting from the dual PI3K/mTOR inhibitor 5, a structure-based approach was used to improve potency and selectivity, resulting in the identification of 54 as a potent inhibitor of the class I PI3Ks with excellent selectivity over mTOR, related phosphatidylinositol kinases, and a broad panel of protein kinases. Compound 54 demonstrated a robust PD-PK relationship inhibiting the PI3K/Akt pathway in vivo in a mouse model, and it potently inhibited tumor growth in a U-87 MG xenograft model with an activated PI3K/Akt pathway.

  12. Structure-Based Design of Potent and Selective 3-Phosphoinositide-Dependent Kinase-1 (PDK1) Inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Medina, Jesus R.; Becker, Christopher J.; Blackledge, Charles W.; Duquenne, Celine; Feng, Yanhong; Grant, Seth W.; Heerding, Dirk; Li, William H.; Miller, William H.; Romeril, Stuart P.; Scherzer, Daryl; Shu, Arthur; Bobko, Mark A.; Chadderton, Antony R.; Dumble, Melissa; Gardiner, Christine M.; Gilbert, Seth; Liu, Qi; Rabindran, Sridhar K.; Sudakin, Valery; Xiang, Hong; Brady, Pat G.; Campobasso, Nino; Ward, Paris; Axten, Jeffrey M. (GSKPA)

    2014-10-02

    Phosphoinositide-dependent protein kinase-1(PDK1) is a master regulator of the AGC family of kinases and an integral component of the PI3K/AKT/mTOR pathway. As this pathway is among the most commonly deregulated across all cancers, a selective inhibitor of PDK1 might have utility as an anticancer agent. Herein we describe our lead optimization of compound 1 toward highly potent and selective PDK1 inhibitors via a structure-based design strategy. The most potent and selective inhibitors demonstrated submicromolar activity as measured by inhibition of phosphorylation of PDK1 substrates as well as antiproliferative activity against a subset of AML cell lines. In addition, reduction of phosphorylation of PDK1 substrates was demonstrated in vivo in mice bearing OCl-AML2 xenografts. These observations demonstrate the utility of these molecules as tools to further delineate the biology of PDK1 and the potential pharmacological uses of a PDK1 inhibitor.

  13. Structure of the Regulator of G Protein Signaling 8 (RGS8)-Gαq Complex: MOLECULAR BASIS FOR Gα SELECTIVITY.

    Science.gov (United States)

    Taylor, Veronica G; Bommarito, Paige A; Tesmer, John J G

    2016-03-04

    Regulator of G protein signaling (RGS) proteins interact with activated Gα subunits via their RGS domains and accelerate the hydrolysis of GTP. Although the R4 subfamily of RGS proteins generally accepts both Gαi/o and Gαq/11 subunits as substrates, the R7 and R12 subfamilies select against Gαq/11. In contrast, only one RGS protein, RGS2, is known to be selective for Gαq/11. The molecular basis for this selectivity is not clear. Previously, the crystal structure of RGS2 in complex with Gαq revealed a non-canonical interaction that could be due to interfacial differences imposed by RGS2, the Gα subunit, or both. To resolve this ambiguity, the 2.6 Å crystal structure of RGS8, an R4 subfamily member, was determined in complex with Gαq. RGS8 adopts the same pose on Gαq as it does when bound to Gαi3, indicating that the non-canonical interaction of RGS2 with Gαq is due to unique features of RGS2. Based on the RGS8-Gαq structure, residues in RGS8 that contact a unique α-helical domain loop of Gαq were converted to those typically found in R12 subfamily members, and the reverse substitutions were introduced into RGS10, an R12 subfamily member. Although these substitutions perturbed their ability to stimulate GTP hydrolysis, they did not reverse selectivity. Instead, selectivity for Gαq seems more likely determined by whether strong contacts can be maintained between α6 of the RGS domain and Switch III of Gαq, regions of high sequence and conformational diversity in both protein families. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

  14. RISKS ASSOCIATED WITH INVESTMENTS IN STRUCTURED INVESTMENT PRODUCTS, SELECTION CRITERIA OF SIP`S

    Directory of Open Access Journals (Sweden)

    Ignatyuk Aleksandr Sergeevich

    2013-05-01

    Full Text Available Purpose To identify and classify the major risks affecting on the structured investment products, to submit proposals to limit their impact. Methodology The work is based on a studying of the practice of investments in structured investment products, detection and investigation of sources of market risk of structured investment products. Results Structured investment products, as any other investment product, has a significant set of risks that could affect to a large extent on its evaluation and determine the behavior of the investor. Financial engineers have the ability to control most of these risks, as well as to limit their impact. Thus, the structured investment product, unlike most classic investment instruments can provide investors with highly transparent mechanism to determining the ratio of investment risk and potential income. Practical implications The results can be used in a scientific investigation of the phenomenon of structured investment products, as well as practical work on the formation of the structured products by investment banks and brokerage firms.

  15. Investigation of the utility of selective methyl protonation for determination of membrane protein structures

    International Nuclear Information System (INIS)

    Shih, Steve C. C.; Stoica, Ileana; Goto, Natalie K.

    2008-01-01

    Polytopic α-helical membrane proteins present one of the final frontiers for protein structural biology, with significant challenges causing severe under-representation in the protein structure databank. However, with the advent of hardware and methodology geared to the study of large molecular weight complexes, solution NMR is being increasingly considered as a tool for structural studies of these types of membrane proteins. One method that has the potential to facilitate these studies utilizes uniformly deuterated samples with protons reintroduced at one or two methyl groups of leucine, valine and isoleucine. In this work we demonstrate that in spite of the increased proportion of these amino acids in membrane proteins, the quality of structures that can be obtained from this strategy is similar to that obtained for all α-helical water soluble proteins. This is partly attributed to the observation that NOEs between residues within the transmembrane helix did not have an impact on structure quality. Instead the most important factors controlling structure accuracy were the strength of dihedral angle restraints imposed and the number of unique inter-helical pairs of residues constrained by NOEs. Overall these results suggest that the most accurate structures will arise from accurate identification of helical segments and utilization of inter-helical distance restraints from various sources to maximize the distribution of long-range restraints

  16. Genetic structure and contrasting selection pattern at two major histocompatibility complex genes in wild house mouse populations

    Czech Academy of Sciences Publication Activity Database

    Čížková, Dagmar; Goüy de Bellocq, J.; Baird, S. J. E.; Piálek, Jaroslav; Bryja, Josef

    2011-01-01

    Roč. 106, č. 5 (2011), s. 727-740 ISSN 0018-067X R&D Projects: GA AV ČR IAA600930608; GA ČR GA206/08/0640 Institutional research plan: CEZ:AV0Z60930519 Keywords : MHC * house mouse * selection * population structure * trans-species polymorphism Subject RIV: EB - Genetics ; Molecular Biology Impact factor: 4.597, year: 2011

  17. Structured RNAs in the ENCODE selected regions of the human genome

    DEFF Research Database (Denmark)

    Washietl, Stefan; Pedersen, Jakob Skou; Korbel, Jan O

    2007-01-01

    Functional RNA structures play an important role both in the context of noncoding RNA transcripts as well as regulatory elements in mRNAs. Here we present a computational study to detect functional RNA structures within the ENCODE regions of the human genome. Since structural RNAs in general lack...... with the GENCODE annotation points to functional RNAs in all genomic contexts, with a slightly increased density in 3'-UTRs. While we estimate a significant false discovery rate of approximately 50%-70% many of the predictions can be further substantiated by additional criteria: 248 loci are predicted by both RNAz...

  18. Discovery and quantitative structure-activity relationship study of lepidopteran HMG-CoA reductase inhibitors as selective insecticides.

    Science.gov (United States)

    Zang, Yang-Yang; Li, Yuan-Mei; Yin, Yue; Chen, Shan-Shan; Kai, Zhen-Peng

    2017-09-01

    In a previous study we have demonstrated that insect 3-hydroxy-3-methylglutaryl-CoA reductase (HMGR) can be a potential selective insecticide target. Three series of inhibitors were designed on the basis of the difference in HMGR structures from Homo sapiens and Manduca sexta, with the aim of discovering potent selective insecticide candidates. An in vitro bioassay showed that gem-difluoromethylenated statin analogues have potent effects on JH biosynthesis of M. sexta and high selectivity between H. sapiens and M. sexta. All series II compounds {1,3,5-trisubstituted [4-tert-butyl 2-(5,5-difluoro-2,2-dimethyl-6-vinyl-4-yl) acetate] pyrazoles} have some effect on JH biosynthesis, whereas most of them are inactive on human HMGR. In particular, the IC 50 value of compound II-12 (37.8 nm) is lower than that of lovastatin (99.5 nm) and similar to that of rosuvastatin (24.2 nm). An in vivo bioassay showed that I-1, I-2, I-3 and II-12 are potential selective insecticides, especially for lepidopteran pest control. A predictable and statistically meaningful CoMFA model of 23 inhibitors (20 as training sets and three as test sets) was obtained with a value of q 2 and r 2 of 0.66 and 0.996 respectively. The final model suggested that a potent insect HMGR inhibitor should contain suitable small and non-electronegative groups in the ring part, and electronegative groups in the side chain. Four analogues were discovered as potent selective lepidopteran HMGR inhibitors, which can specifically be used for lepidopteran pest control. The CoMFA model will be useful for the design of new selective insect HMGR inhibitors that are structurally related to the training set compounds. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  19. Partial hydrogenation of alkynes on highly selective nano-structured mesoporous silica MCM-41 composite catalyst

    International Nuclear Information System (INIS)

    Kojoori, R.K.

    2016-01-01

    In this research, we have developed a silica MCM-41/Metformin/Pd (II) nano composite catalyst for the selective hydrogenation of alkynes to the corresponding (Z)-alkenes under a mild condition of atmospheric pressure and room temperature. Firstly, functionalized Si-MCM-41 metformin catalyst with the optimum performance was prepared. Then, the synthesized catalyst was elucidated by X-ray powder diffraction, BET surface area, FT-IR spectrophotometer, Scanning electron microscopy (SEM) and Transmission electron microscopy (TEM) and applied in partial hydrogenation of different alkynes, with high selectivity and high yield. The products were characterized by 1H-NMR, 13C-NMR, FT-IR, and Mass Spectrometry (MS) that strongly approved the (Z)-double bond configuration of produced alkenes. This prepared catalyst is competitive with the best palladium catalysts known for the selective liquid phase hydrogenation of alkynes and can be easily recovered and regenerated with keeping high activity and selectivity over at least three cycles with a simple regeneration procedure. (author)

  20. Encapsulation of a Decision-Making Model to Optimize Supplier Selection via Structural Equation Modeling (SEM)

    Science.gov (United States)

    Sahul Hameed, Ruzanna; Thiruchelvam, Sivadass; Nasharuddin Mustapha, Kamal; Che Muda, Zakaria; Mat Husin, Norhayati; Ezanee Rusli, Mohd; Yong, Lee Choon; Ghazali, Azrul; Itam, Zarina; Hakimie, Hazlinda; Beddu, Salmia; Liyana Mohd Kamal, Nur

    2016-03-01

    This paper proposes a conceptual framework to compare criteria/factor that influence the supplier selection. A mixed methods approach comprising qualitative and quantitative survey will be used. The study intend to identify and define the metrics that key stakeholders at Public Works Department (PWD) believed should be used for supplier. The outcomes would foresee the possible initiatives to bring procurement in PWD to a strategic level. The results will provide a deeper understanding of drivers for supplier’s selection in the construction industry. The obtained output will benefit many parties involved in the supplier selection decision-making. The findings provides useful information and greater understanding of the perceptions that PWD executives hold regarding supplier selection and the extent to which these perceptions are consistent with findings from prior studies. The findings from this paper can be utilized as input for policy makers to outline any changes in the current procurement code of practice in order to enhance the degree of transparency and integrity in decision-making.

  1. Beyond Iron: Iridium-Containing P450 Enzymes for Selective Cyclopropanations of Structurally Diverse Alkenes

    International Nuclear Information System (INIS)

    Key, Hanna M.; Dydio, Paweł; Liu, Zhennan

    2017-01-01

    Enzymes catalyze organic transformations with exquisite levels of selectivity, including chemoselectivity, stereoselectivity, and substrate selectivity, but the types of reactions catalyzed by enzymes are more limited than those of chemical catalysts. Thus, the convergence of chemical catalysis and biocatalysis can enable enzymatic systems to catalyze abiological reactions with high selectivity. Recently, we disclosed artificial enzymes constructed from the apo form of heme proteins and iridium porphyrins that catalyze the insertion of carbenes into a C-H bond. Here, we postulated that the same type of Ir(Me)-PIX enzymes could catalyze the cyclopropanation of a broad range of alkenes with control of multiple modes of selectivity. Here, we report the evolution of artificial enzymes that are highly active and highly stereoselective for the addition of carbenes to a wide range of alkenes. These enzymes catalyze the cyclopropanation of terminal and internal, activated and unactivated, electron-rich and electron-deficient, conjugated and nonconjugated alkenes. In particular, Ir(Me)-PIX enzymes derived from CYP119 catalyze highly enantio- and diastereoselective cyclopropanations of styrene with ±98% ee, > 70:1 dr, > 75% yield, and ~10,000 turnovers (TON), as well as 1,2-disubstituted styrenes with up to 99% ee, 35:1 dr, and 54% yield. Moreover, Ir(Me)-PIX enzymes catalyze cyclopropanation of internal, unactivated alkenes with up to 99% stereoselectivity, 76% yield, and 1300 TON. They also catalyze cyclopropanation of natural products with diastereoselectivities that are complementary to those attained with standard transition metal catalysts. Finally, Ir(Me)-PIX P450 variants react with substrate selectivity that is reminiscent of natural enzymes; they react preferentially with less reactive internal alkenes in the presence of more reactive terminal alkenes. Altogether, the studies reveal the suitability of Ir-containing P450s to combine the broad reactivity and

  2. Structure of the ligand-binding domain (LBD) of human androgen receptor in complex with a selective modulator LGD2226

    International Nuclear Information System (INIS)

    Wang, Feng; Liu, Xiao-qin; Li, He; Liang, Kai-ni; Miner, Jeffrey N.; Hong, Mei; Kallel, E. Adam; Oeveren, Arjan van; Zhi, Lin; Jiang, Tao

    2006-01-01

    Crystal structure of the ligand-binding domain of androgen receptor in complex with LGD2226. The androgen receptor (AR) is a ligand-inducible steroid hormone receptor that mediates androgen action, determining male sexual phenotypes and promoting spermatogenesis. As the androgens play a dominant role in male sexual development and function, steroidal androgen agonists have been used clinically for some years. However, there is a risk of potential side effects and most steroidal androgens cannot be dosed orally, which limits the use of these substances. 1,2-Dihydro-6-N,N-bis(2,2,2-trifluoroethyl) amino-4-trifluoromethyl-2-quinolinone (LGD2226) is a synthetic nonsteroidal ligand and a novel selective AR modulator. The crystal structure of the complex of LGD2226 with the androgen receptor ligand-binding domain (AR LBD) at 2.1 Å was solved and compared with the structure of the AR LBD–R1881 complex. It is hoped that this will aid in further explaining the selectivity of LGD2226 observed in in vitro and in vivo assays and in developing more selective and effective therapeutic agents

  3. Structure of Corrective Feedback for Selection of Ineffective Vegetable Parenting Practices for Use in a Simulation Videogame.

    Science.gov (United States)

    Baranowski, Tom; Beltran, Alicia; Chen, Tzu-An; O'Connor, Teresia; Hughes, Sheryl; Buday, Richard; Baranowski, Janice

    2013-02-01

    A serious videogame is being developed to train parents of preschool children in selecting and using parenting practices that are likely to encourage their child to eat more vegetables. The structure of feedback to the parents on their selection may influence what they learn from the game. Feedback Intervention Theory provides some guidance on the design of such messages. The structure of preferred performance feedback statements has not been investigated within serious videogames. Two feedback formats were tested for a player's preferences within the context of this videogame. Based on Feedback Intervention Theory, which proposes that threat to self-concept impairs feedback response, three-statement (a nonaffirming comment sandwiched between two affirming comments, called "Oreo" feedback, which should minimize threat to self-concept) and two-statement (a nonaffirming comment followed by an affirming comment) performance feedbacks were tailored to respondents. Tailoring was based on participants' report of frequency of use of effective and ineffective vegetable parenting practices and the reasons for use of the ineffective practices. Participants selected their preference between the two forms of feedback for each of eight ineffective vegetable parenting practices. In general, mothers ( n =81) (no male respondents) slightly preferred the "Oreo" feedback, but the pattern of preferences varied by demographic characteristics. Stronger relationships by income suggest the feedback structure should be tailored to family income. Future research with larger and more diverse samples needs to test whether perceived threat to self-concept mediates the response to feedback and otherwise verify these findings.

  4. Structural prediction and analysis of VIH-related peptides from selected crustacean species.

    Science.gov (United States)

    Nagaraju, Ganji Purna Chandra; Kumari, Nunna Siva; Prasad, Ganji Lakshmi Vara; Rajitha, Balney; Meenu, Madan; Rao, Manam Sreenivasa; Naik, Bannoth Reddya

    2009-08-17

    The tentative elucidation of the 3D-structure of vitellogenesis inhibiting hormone (VIH) peptides is conversely underprivileged by difficulties in gaining enough peptide or protein, diffracting crystals, and numerous extra technical aspects. As a result, no structural information is available for VIH peptide sequences registered in the Genbank. In this situation, it is not surprising that predictive methods have achieved great interest. Here, in this study the molt-inhibiting hormone (MIH) of the kuruma prawn (Marsupenaeus japonicus) is used, to predict the structure of four VIHrelated peptides in the crustacean species. The high similarity of the 3D-structures and the calculated physiochemical characteristics of these peptides suggest a common fold for the entire family.

  5. Stocking and structure for maximum growth in sugar maple selection stands.

    Science.gov (United States)

    Thomas R. Crow; Carl H. Tubbs; Rodney D. Jacobs; Robert R. Oberg

    1981-01-01

    The impacts of stocking, structure, and cutting cycle on basal area, cubic foot volume, board foot volume, and diameter growth are considered. Recommendations are provided for maximum growth in uneven-aged sugar maple stands.

  6. Ambient Processing for In-Situ Selective Reinforcement (ISSR) of Near Net Shape Structures

    Data.gov (United States)

    National Aeronautics and Space Administration — Use AMPB’s laboratory-scale rolling mill to simulate the dynamic conditions associated with metallic structure forming and fabrication methods. Use aerospace...

  7. Identification of New Natural DNA G-Quadruplex Binders Selected by a Structure-Based Virtual Screening Approach

    Directory of Open Access Journals (Sweden)

    Stefano Alcaro

    2013-09-01

    Full Text Available The G-quadruplex DNA structures are mainly present at the terminal portion of telomeres and can be stabilized by ligands able to recognize them in a specific manner. The recognition process is usually related to the inhibition of the enzyme telomerase indirectly involved and over-expressed in a high percentage of human tumors. There are several ligands, characterized by different chemical structures, already reported in the literature for their ability to bind and stabilize the G-quadruplex structures. Using the structural and biological information available on these structures; we performed a high throughput in silico screening of commercially natural compounds databases by means of a structure-based approach followed by docking experiments against the human telomeric sequence d[AG3(T2AG33]. We identified 12 best hits characterized by different chemical scaffolds and conformational and physicochemical properties. All of them were associated to an improved theoretical binding affinity with respect to that of known selective G-binders. Among these hits there is a chalcone derivative; structurally very similar to the polyphenol butein; known to remarkably inhibit the telomerase activity.

  8. Associations between structural capabilities of primary care practices and performance on selected quality measures.

    Science.gov (United States)

    Friedberg, Mark W; Coltin, Kathryn L; Safran, Dana Gelb; Dresser, Marguerite; Zaslavsky, Alan M; Schneider, Eric C

    2009-10-06

    Recent proposals to reform primary care have encouraged physician practices to adopt such structural capabilities as performance feedback and electronic health records. Whether practices with these capabilities have higher performance on measures of primary care quality is unknown. To measure associations between structural capabilities of primary care practices and performance on commonly used quality measures. Cross-sectional analysis. Massachusetts. 412 primary care practices. During 2007, 1 physician from each participating primary care practice (median size, 4 physicians) was surveyed about structural capabilities of the practice (responses representing 308 practices were obtained). Data on practice structural capabilities were linked to multipayer performance data on 13 Healthcare Effectiveness Data and Information Set (HEDIS) process measures in 4 clinical areas: screening, diabetes, depression, and overuse. Frequently used multifunctional electronic health records were associated with higher performance on 5 HEDIS measures (3 in screening and 2 in diabetes), with statistically significant differences in performance ranging from 3.1 to 7.6 percentage points. Frequent meetings to discuss quality were associated with higher performance on 3 measures of diabetes care (differences ranging from 2.3 to 3.1 percentage points). Physician awareness of patient experience ratings was associated with higher performance on screening for breast cancer and cervical cancer (1.9 and 2.2 percentage points, respectively). No other structural capabilities were associated with performance on more than 1 measure. No capabilities were associated with performance on depression care or overuse. Structural capabilities of primary care practices were assessed by physician survey. Among the investigated structural capabilities of primary care practices, electronic health records were associated with higher performance across multiple HEDIS measures. Overall, the modest magnitude and

  9. An Empirical Study on Capital Structure Determinants of Selected ASEAN Countries

    OpenAIRE

    Ngo, Hoang Anh

    2013-01-01

    Capital structure has been a controversial topic for decades. Conflicting arguments in theories and mixed findings in empirical work require further studies on this subject. More importantly, most previous studies have focused on developed countries and little attention is paid to emerging economies, especially ASEAN. Therefore, this study attempts to fill the gap by examining effects of capital structure's determinants on different measures of leverage of listed manufacturing companies in se...

  10. Structure refinement and membrane positioning of selectively labeled OmpX in phospholipid nanodiscs

    Energy Technology Data Exchange (ETDEWEB)

    Hagn, Franz, E-mail: franz.hagn@tum.de; Wagner, Gerhard, E-mail: gerhard-wagner@hms.harvard.edu [Harvard Medical School, Department of Biological Chemistry and Molecular Pharmacology (United States)

    2015-04-15

    NMR structural studies on membrane proteins are often complicated by their large size, taking into account the contribution of the membrane mimetic. Therefore, classical resonance assignment approaches often fail. The large size of phospholipid nanodiscs, a detergent-free phospholipid bilayer mimetic, prevented their use in high-resolution solution-state NMR spectroscopy so far. We recently introduced smaller nanodiscs that are suitable for NMR structure determination. However, side-chain assignments of a membrane protein in nanodiscs still remain elusive. Here, we utilized a NOE-based approach to assign (stereo-) specifically labeled Ile, Leu, Val and Ala methyl labeled and uniformly {sup 15}N-Phe and {sup 15}N-Tyr labeled OmpX and calculated a refined high-resolution structure. In addition, we were able to obtain residual dipolar couplings (RDCs) of OmpX in nanodiscs using Pf1 phage medium for the induction of weak alignment. Back-calculated NOESY spectra of the obtained NMR structures were compared to experimental NOESYs in order to validate the quality of these structures. We further used NOE information between protonated lipid head groups and side-chain methyls to determine the position of OmpX in the phospholipid bilayer. These data were verified by paramagnetic relaxation enhancement (PRE) experiments obtained with Gd{sup 3+}-modified lipids. Taken together, this study emphasizes the need for the (stereo-) specific labeling of membrane proteins in a highly deuterated background for high-resolution structure determination, particularly in large membrane mimicking systems like phospholipid nanodiscs. Structure validation by NOESY back-calculation will be helpful for the structure determination and validation of membrane proteins where NOE assignment is often difficult. The use of protein to lipid NOEs will be beneficial for the positioning of a membrane protein in the lipid bilayer without the need for preparing multiple protein samples.

  11. Protein structural model selection by combining consensus and single scoring methods.

    Directory of Open Access Journals (Sweden)

    Zhiquan He

    Full Text Available Quality assessment (QA for predicted protein structural models is an important and challenging research problem in protein structure prediction. Consensus Global Distance Test (CGDT methods assess each decoy (predicted structural model based on its structural similarity to all others in a decoy set and has been proved to work well when good decoys are in a majority cluster. Scoring functions evaluate each single decoy based on its structural properties. Both methods have their merits and limitations. In this paper, we present a novel method called PWCom, which consists of two neural networks sequentially to combine CGDT and single model scoring methods such as RW, DDFire and OPUS-Ca. Specifically, for every pair of decoys, the difference of the corresponding feature vectors is input to the first neural network which enables one to predict whether the decoy-pair are significantly different in terms of their GDT scores to the native. If yes, the second neural network is used to decide which one of the two is closer to the native structure. The quality score for each decoy in the pool is based on the number of winning times during the pairwise comparisons. Test results on three benchmark datasets from different model generation methods showed that PWCom significantly improves over consensus GDT and single scoring methods. The QA server (MUFOLD-Server applying this method in CASP 10 QA category was ranked the second place in terms of Pearson and Spearman correlation performance.

  12. Structural features of single-stranded integron cassette attC sites and their role in strand selection.

    Directory of Open Access Journals (Sweden)

    Marie Bouvier

    2009-09-01

    Full Text Available We recently showed that cassette integration and deletion in integron platforms were occurring through unconventional site-specific recombination reactions involving only the bottom strand of attC sites. The lack of sequence conservation among attC sites led us to hypothesize that sequence-independent structural recognition determinants must exist within attC sites. The structural data obtained from a synaptic complex of the Vibrio cholerae integrase with the bottom strand of an attC site has shown the importance of extra helical bases (EHB inside the stem-loop structure formed from the bottom strand. Here, we systematically determined the contribution of three structural elements common to all known single-stranded attC site recombination substrates (the EHBs, the unpaired central spacer (UCS, and the variable terminal structure (VTS to strand choice and recombination. Their roles have been evaluated in vivo in the attIxattC reaction context using the suicide conjugation assay we previously developed, but also in an attCxattC reaction using a deletion assay. Conjugation was used to deliver the attC sites in single-stranded form. Our results show that strand choice is primarily directed by the first EHB, but the presence of the two other EHBs also serves to increase this strand selection. We found that the structure of the central spacer is essential to achieve high level recombination of the bottom strand, suggesting a dual role for this structure in active site exclusion and for hindering the reverse reaction after the first strand exchange. Moreover, we have shown that the VTS has apparently no role in strand selectivity.

  13. Molecular descriptor subset selection in theoretical peptide quantitative structure-retention relationship model development using nature-inspired optimization algorithms.

    Science.gov (United States)

    Žuvela, Petar; Liu, J Jay; Macur, Katarzyna; Bączek, Tomasz

    2015-10-06

    In this work, performance of five nature-inspired optimization algorithms, genetic algorithm (GA), particle swarm optimization (PSO), artificial bee colony (ABC), firefly algorithm (FA), and flower pollination algorithm (FPA), was compared in molecular descriptor selection for development of quantitative structure-retention relationship (QSRR) models for 83 peptides that originate from eight model proteins. The matrix with 423 descriptors was used as input, and QSRR models based on selected descriptors were built using partial least squares (PLS), whereas root mean square error of prediction (RMSEP) was used as a fitness function for their selection. Three performance criteria, prediction accuracy, computational cost, and the number of selected descriptors, were used to evaluate the developed QSRR models. The results show that all five variable selection methods outperform interval PLS (iPLS), sparse PLS (sPLS), and the full PLS model, whereas GA is superior because of its lowest computational cost and higher accuracy (RMSEP of 5.534%) with a smaller number of variables (nine descriptors). The GA-QSRR model was validated initially through Y-randomization. In addition, it was successfully validated with an external testing set out of 102 peptides originating from Bacillus subtilis proteomes (RMSEP of 22.030%). Its applicability domain was defined, from which it was evident that the developed GA-QSRR exhibited strong robustness. All the sources of the model's error were identified, thus allowing for further application of the developed methodology in proteomics.

  14. Directed surfaces structures and interfaces for enhanced electrocatalyst activity, selectivity, and stability for energy conversion reactions

    Energy Technology Data Exchange (ETDEWEB)

    Jaramillo, Thomas F. [Stanford Univ., CA (United States). Dept. of Chemical Engineering. Shriram Center

    2016-04-20

    In this project, we have employed a systematic approach to develop active, selective, and stable catalyst materials for important electrochemical reactions involving energy conversion. In particular, we have focused our attention on developing active catalyst materials for the hydrogen evolution reaction (HER), oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). HER: We have synthesized and investigated several highly active and acid stable non-precious metal HER catalysts, including: [Mo3S13]2- nanoclusters (Nature Chemistry, 2014) and molybdenum phosphosulfide (MoP|S) (Angewandte Chemie, 2014). We have also aimed to engineer these catalyst formulations in a membrane electrode assembly (MEA) for fundamental studies of water electrolysis at high current densities, approximately 1 A/cm2 (ChemSusChem, 2015). We furthermore investigated transition metal phosphide (TMP) catalysts for HER by a combined experimental–theoretical approach (Energy & Environmental Science, 2015). By synthesizing different TMPs and comparing experimentally determined HER activities with the hydrogen adsorption free energies, ΔGH, calculated by density functional theory, we showed that the TMPs follow a volcano relationship for the HER. Using our combined experimental–theoretical model, we predicted that the mixed metal TMP, Fe0.5Co0.5P, should have a near-optimal ΔGH. We synthesized several mixtures of Co and Fe phosphides alloys and confirmed that Fe0.5Co0.5P exhibits the highest HER activity of the investigated TMPs (Energy & Environmental Science, 2015). The understanding gained as to how to improve catalytic activity for the HER, particularly for non-precious metal materials, is important to DOE targets for sustainable H2 production. OER: We have developed a SrIrO3/IrOx catalyst for acidic conditions (submitted, 2016). The Sr

  15. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Lin Lin; Chao Yang; Jiangfeng Lu; Lexing Ying; Weinan, E.

    2009-01-01

    We present an efficient parallel algorithm and its implementation for computing the diagonal of H -1 where H is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of H through a recently developed pole-expansion technique LinLuYingE2009. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems HohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of (H-z i I) -1 for a small number of poles z i is much faster, especially when the quantum dot contains many electrons.

  16. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Yang, Chao; Lu, Jiangfeng; Ying, Lexing; E, Weinan

    2009-09-25

    We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \\cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \\citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of $(H-z_i I)^-1$ for a small number of poles $z_i$ is much faster, especially when the quantum dot contains many electrons.

  17. Habitat selection of two gobies (Microgobius gulosus, Gobiosoma robustum): influence of structural complexity, competitive interactions and presence of a predator

    Science.gov (United States)

    Schofield, P.J.

    2003-01-01

    Herein I compare the relative importance of preference for structurally complex habitat against avoidance of competitors and predators in two benthic fishes common in the Gulf of Mexico. The code goby Gobiosoma robustum Ginsburg and clown goby Microgobius gulosus (Girard) are common, ecologically similar fishes found throughout the Gulf of Mexico and in the southeastern Atlantic Ocean. In Florida Bay, these fishes exhibit habitat partitioning: G. robustum is most abundant in seagrass-dominated areas while M. gulosus is most abundant in sparsely vegetated habitats. In a small-scale field survey, I documented the microhabitat use of these species where their distributions overlap. In a series of laboratory experiments, I presented each species with structured (artificial seagrass) versus nonstructured (bare sand) habitats and measured their frequency of choosing either habitat type. I then examined the use of structured versus nonstructured habitats when the two species were placed together in a mixed group. Finally, I placed a predator (Opsanus beta) in the experimental aquaria to determine how its presence influenced habitat selection. In the field, G. robustum was more abundant in seagrass and M. gulosus was more abundant in bare mud. In the laboratory, both species selected grass over sand in allopatry. However, in sympatry, M. gulosus occupied sand more often when paired with G. robustum than when alone. G. robustum appears to directly influence the habitat choice of M. gulosus: It seems that M. gulosus is pushed out of the structured habitat that is the preferred habitat of G. robustum. Thus, competition appears to modify the habitat selection of these species when they occur in sympatry. Additionally, the presence of the toadfish was a sufficient stimulus to provoke both M. gulosus and G. robustum to increase their selection for sand (compared to single-species treatments). Distribution patterns of M. gulosus and G. robustum

  18. Absolute Molecular Orientation of Isopropanol at Ceria (100) Surfaces: Insight into Catalytic Selectivity from the Interfacial Structure

    Energy Technology Data Exchange (ETDEWEB)

    Doughty, Benjamin [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Goverapet Srinivasan, Sriram [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Indian Inst. of Technology (IIT), Rajasthan (India); Bryantsev, Vyacheslav S. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lee, Dongkyu [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lee, Ho Nyung [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Ma, Ying-Zhong [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Lutterman, Daniel A. [Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

    2017-06-12

    The initial mechanistic steps underlying heterogeneous chemical catalysis can be described in a framework where the composition, structure, and orientation of molecules adsorbed to reactive interfaces are known. However, extracting this vital information is the limiting step in most cases due in part to challenges in probing the interfacial monolayer with enough chemical specificity to characterize the surface molecular constituents. These challenges are exacerbated at complex or spatially heterogeneous interfaces where competing processes and a distribution of local environments can uniquely drive chemistry. To address these limitations, this work presents a distinctive combination of materials synthesis, surface specific optical experiments, and theory to probe and understand molecular structure at catalytic interfaces. Specifically, isopropanol was adsorbed to surfaces of the model CeO2 catalyst that were synthesized with only the (100) facet exposed. Vibrational sum-frequency generation was used to probe the molecular monolayer, and with the guidance of density functional theory calculations, was used to extract the structure and absolute molecular orientation of isopropanol at the CeO2 (100) surface. Our results show that isopropanol is readily deprotonated at the surface, and through the measured absolute molecular orientation of isopropanol, we obtain new insight into the selectivity of the (100) surface to form propylene. Our findings reveal key insight into the chemical and physical phenomena taking place at pristine interfaces thereby pointing to intuitive structural arguments to describe catalytic selectivity in more complex systems.

  19. Crystal Structure of the FGFR4/LY2874455 Complex Reveals Insights into the Pan-FGFR Selectivity of LY2874455.

    Science.gov (United States)

    Wu, Daichao; Guo, Ming; Philips, Michael A; Qu, Lingzhi; Jiang, Longying; Li, Jun; Chen, Xiaojuan; Chen, Zhuchu; Chen, Lin; Chen, Yongheng

    2016-01-01

    Aberrant FGFR4 signaling has been documented abundantly in various human cancers. The majority of FGFR inhibitors display significantly reduced potency toward FGFR4 compared to FGFR1-3. However, LY2874455 has similar inhibition potency for FGFR1-4 with IC50 less than 6.4 nM. To date, there is no published crystal structure of LY2874455 in complex with any kinase. To better understand the pan-FGFR selectivity of LY2874455, we have determined the crystal structure of the FGFR4 kinase domain bound to LY2874455 at a resolution of 2.35 Å. LY2874455, a type I inhibitor for FGFR4, binds to the ATP-binding pocket of FGFR4 in a DFG-in active conformation with three hydrogen bonds and a number of van der Waals contacts. After alignment of the kinase domain sequence of 4 FGFRs, and superposition of the ATP binding pocket of 4 FGFRs, our structural analyses reveal that the interactions of LY2874455 to FGFR4 are largely conserved in 4 FGFRs, explaining at least partly, the broad inhibitory activity of LY2874455 toward 4 FGFRs. Consequently, our studies reveal new insights into the pan-FGFR selectivity of LY2874455 and provide a structural basis for developing novel FGFR inhibitors that target FGFR1-4 broadly.

  20. Structural Complexity and Ecosystem Functions in a Natural Mixed Forest under a Single-Tree Selection Silviculture

    Directory of Open Access Journals (Sweden)

    Toshiya Yoshida

    2017-11-01

    Full Text Available The objective of forest management has become broader, and it is essential to harmonize timber production with conservation of the forest ecosystem. Selection cutting is recognized as a major alternative of clear-cutting, because it can maintain the complexity and heterogeneity of a natural forest; however, its long-term evaluations are limited. This study compared various attributes of stand structures, which are indicators of biodiversity and ecosystem carbon stock between managed and unmanaged blocks (12.6 ha area in total in a natural mixed forest in Hokkaido, the northernmost island of Japan. We found that 30 years’ implementation of single-tree selection did not affect the volume, size structure, species diversity nor spatial distribution of overstory trees in the managed stands. Also, the total carbon stock in the managed stands was almost equal to that of the unmanaged stands. In contrast, several structural attributes and indicator elements that are significant for biodiversity (such as large-diameter live trees, dead trees, cavities, epiphytic bryophytes, and some avian guilds showed marked decrease in the managed stands. We conclude that it is required to leave these structures and elements to some extent for deriving the merit of the management as an alternative silvicultural regime in the region.

  1. Investigation of the impact of seed record selection on structural response

    International Nuclear Information System (INIS)

    Houston, Thomas W.; Mertz, Greg E.; Costantino, Michael C.; Costantino, Carl J.

    2010-01-01

    Time history records are typically used to define the seismic demand for criteria structures for which soil structure interaction (SSI) analyses are often required. Criteria for the development of time histories is provided in ASCE 43-05. The time histories are based on a close fit of 5% damped target response spectra. Recent experience has demonstrated that for cases where the transfer functions associated with the structural response are narrow, the ASCE 43 criteria can under-predict peak spectral responses in the structure by as much as 70% in some frequency ranges. One potential solution for this issue is to reinstate requirements for matching target response spectra for multiple damping levels to ASCE 43 criteria. However, recent probabilistic seismic hazard analyses (PSHA) do not generally contain spectra for multiple damping levels. This paper proposes an approach to generate target spectra at multiple damping levels, given the 5% damped target spectrum provided by the PSHA, utilizing catalogs of recorded earthquakes. The process of fitting time histories to multiple damped spectra is effective in correcting deficiencies observed in the computed structural response when time histories meeting the ASCE 43 fitting criteria are used.

  2. Selecting the "Best" Factor Structure and Moving Measurement Validation Forward: An Illustration.

    Science.gov (United States)

    Schmitt, Thomas A; Sass, Daniel A; Chappelle, Wayne; Thompson, William

    2018-04-09

    Despite the broad literature base on factor analysis best practices, research seeking to evaluate a measure's psychometric properties frequently fails to consider or follow these recommendations. This leads to incorrect factor structures, numerous and often overly complex competing factor models and, perhaps most harmful, biased model results. Our goal is to demonstrate a practical and actionable process for factor analysis through (a) an overview of six statistical and psychometric issues and approaches to be aware of, investigate, and report when engaging in factor structure validation, along with a flowchart for recommended procedures to understand latent factor structures; (b) demonstrating these issues to provide a summary of the updated Posttraumatic Stress Disorder Checklist (PCL-5) factor models and a rationale for validation; and (c) conducting a comprehensive statistical and psychometric validation of the PCL-5 factor structure to demonstrate all the issues we described earlier. Considering previous research, the PCL-5 was evaluated using a sample of 1,403 U.S. Air Force remotely piloted aircraft operators with high levels of battlefield exposure. Previously proposed PCL-5 factor structures were not supported by the data, but instead a bifactor model is arguably more statistically appropriate.

  3. The impact of sample size and marker selection on the study of haplotype structures

    Directory of Open Access Journals (Sweden)

    Sun Xiao

    2004-03-01

    Full Text Available Abstract Several studies of haplotype structures in the human genome in various populations have found that the human chromosomes are structured such that each chromosome can be divided into many blocks, within which there is limited haplotype diversity. In addition, only a few genetic markers in a putative block are needed to capture most of the diversity within a block. There has been no systematic empirical study of the effects of sample size and marker set on the identified block structures and representative marker sets, however. The purpose of this study was to conduct a detailed empirical study to examine such impacts. Towards this goal, we have analysed three representative autosomal regions from a large genome-wide study of haplotypes with samples consisting of African-Americans and samples consisting of Japanese and Chinese individuals. For both populations, we have found that the sample size and marker set have significant impact on the number of blocks and the total number of representative markers identified. The marker set in particular has very strong impacts, and our results indicate that the marker density in the original datasets may not be adequate to allow a meaningful characterisation of haplotype structures. In general, we conclude that we need a relatively large sample size and a very dense marker panel in the study of haplotype structures in human populations.

  4. Pitch structure, but not selective attention, affects accent weightings in metrical grouping.

    Science.gov (United States)

    Prince, Jon B

    2014-10-01

    Among other cues, pitch and temporal accents contribute to grouping in musical sequences. However, exactly how they combine remains unclear, possibly because of the role of structural organization. In 3 experiments, participants rated the perceived metrical grouping of sequences that either adhered to the rules of tonal Western musical pitch structure (musical key) or did not (atonal). The tonal status of sequences did not provide any grouping cues and was irrelevant to the task. Experiment 1 established equally strong levels of pitch leap accents and duration accents in baseline conditions, which were then recombined in subsequent experiments. Neither accent type was stronger or weaker for tonal and atonal contexts. In Experiment 2, pitch leap accents dominated over duration accents, but the extent of this advantage was greater when sequences were tonal. Experiment 3 ruled out an attentional origin of this effect by replicating this finding while explicitly manipulating attention to pitch or duration accents between participant groups. Overall, the presence of tonal pitch structure made the dimension of pitch more salient at the expense of time. These findings support a dimensional salience framework in which the presence of organizational structure prioritizes the processing of the more structured dimension regardless of task relevance, independent from psychophysical difficulty, and impervious to attentional allocation.

  5. Reconsideration of r/K Selection Theory Using Stochastic Control Theory and Nonlinear Structured Population Models.

    Directory of Open Access Journals (Sweden)

    Ryo Oizumi

    Full Text Available Despite the fact that density effects and individual differences in life history are considered to be important for evolution, these factors lead to several difficulties in understanding the evolution of life history, especially when population sizes reach the carrying capacity. r/K selection theory explains what types of life strategies evolve in the presence of density effects and individual differences. However, the relationship between the life schedules of individuals and population size is still unclear, even if the theory can classify life strategies appropriately. To address this issue, we propose a few equations on adaptive life strategies in r/K selection where density effects are absent or present. The equations detail not only the adaptive life history but also the population dynamics. Furthermore, the equations can incorporate temporal individual differences, which are referred to as internal stochasticity. Our framework reveals that maximizing density effects is an evolutionarily stable strategy related to the carrying capacity. A significant consequence of our analysis is that adaptive strategies in both selections maximize an identical function, providing both population growth rate and carrying capacity. We apply our method to an optimal foraging problem in a semelparous species model and demonstrate that the adaptive strategy yields a lower intrinsic growth rate as well as a lower basic reproductive number than those obtained with other strategies. This study proposes that the diversity of life strategies arises due to the effects of density and internal stochasticity.

  6. Reconsideration of r/K Selection Theory Using Stochastic Control Theory and Nonlinear Structured Population Models.

    Science.gov (United States)

    Oizumi, Ryo; Kuniya, Toshikazu; Enatsu, Yoichi

    2016-01-01

    Despite the fact that density effects and individual differences in life history are considered to be important for evolution, these factors lead to several difficulties in understanding the evolution of life history, especially when population sizes reach the carrying capacity. r/K selection theory explains what types of life strategies evolve in the presence of density effects and individual differences. However, the relationship between the life schedules of individuals and population size is still unclear, even if the theory can classify life strategies appropriately. To address this issue, we propose a few equations on adaptive life strategies in r/K selection where density effects are absent or present. The equations detail not only the adaptive life history but also the population dynamics. Furthermore, the equations can incorporate temporal individual differences, which are referred to as internal stochasticity. Our framework reveals that maximizing density effects is an evolutionarily stable strategy related to the carrying capacity. A significant consequence of our analysis is that adaptive strategies in both selections maximize an identical function, providing both population growth rate and carrying capacity. We apply our method to an optimal foraging problem in a semelparous species model and demonstrate that the adaptive strategy yields a lower intrinsic growth rate as well as a lower basic reproductive number than those obtained with other strategies. This study proposes that the diversity of life strategies arises due to the effects of density and internal stochasticity.

  7. Action selection in growing state spaces: control of network structure growth

    International Nuclear Information System (INIS)

    Thalmeier, Dominik; Kappen, Hilbert J; Gómez, Vicenç

    2017-01-01

    The dynamical processes taking place on a network depend on its topology. Influencing the growth process of a network therefore has important implications on such dynamical processes. We formulate the problem of influencing the growth of a network as a stochastic optimal control problem in which a structural cost function penalizes undesired topologies. We approximate this control problem with a restricted class of control problems that can be solved using probabilistic inference methods. To deal with the increasing problem dimensionality, we introduce an adaptive importance sampling method for approximating the optimal control. We illustrate this methodology in the context of formation of information cascades, considering the task of influencing the structure of a growing conversation thread, as in Internet forums. Using a realistic model of growing trees, we show that our approach can yield conversation threads with better structural properties than the ones observed without control. (paper)

  8. Supra-annular structure assessment for self-expanding transcatheter heart valve size selection in patients with bicuspid aortic valve.

    Science.gov (United States)

    Liu, Xianbao; He, Yuxin; Zhu, Qifeng; Gao, Feng; He, Wei; Yu, Lei; Zhou, Qijing; Kong, Minjian; Wang, Jian'an

    2018-04-01

    To explore assessment of supra-annular structure for self-expanding transcatheter heart valve (THV) size selection in patients with bicuspid aortic stenosis (AS). Annulus-based device selection from CT measurement is the standard sizing strategy for tricuspid aortic valve before transcatheter aortic valve replacement (TAVR). Because of supra-annular deformity, device selection for bicuspid AS has not been systemically studied. Twelve patients with bicuspid AS who underwent TAVR with self-expanding THVs were included in this study. To assess supra-annular structure, sequential balloon aortic valvuloplasty was performed in every 2 mm increments until waist sign occurred with less than mild regurgitation. Procedural results and 30 day follow-up outcomes were analyzed. Seven patients (58.3%) with 18 mm; three patients (25%) with sequential 18 mm, 20 mm; and only two patients (16.7%) with sequential 18 mm, 20 mm, and 22 mm balloon sizing were performed, respectively. According to the results of supra-annular assessment, a smaller device size (91.7%) was selected in all but one patient compared with annulus based sizing strategy, and the outcomes were satisfactory with 100% procedural success. No mortality and 1 minor stroke were observed at 30 d follow-up. The percentage of NYHA III/IV decreased from 83.3% (9/12) to 16.7% (2/12). No new permanent pacemaker implantation and no moderate or severe paravalvular leakage were found. A supra-annular structure based sizing strategy is feasible for TAVR in patients with bicuspid AS. © 2018 The Authors Catheterization and Cardiovascular Interventions Published by Wiley Periodicals, Inc.

  9. Finite Element Analysis of Crack-Path Selection in a Brick and Mortar Structure

    Science.gov (United States)

    Sarrafi-Nour, Reza; Manoharan, Mohan; Johnson, Curtis A.

    Many natural composite materials rely on organized architectures that span several length scales. The structures of natural shells such as nacre (mother-of-pearl) and conch are prominent examples of such organizations where the calcium carbonate platelets, the main constituent of natural shells, are held together in an organized fashion within an organic matrix. At one or multiple length scales, these organized arrangements often resemble a brick-and-mortar structure, with calcium carbonate platelets acting as bricks connected through the organic mortar phase.

  10. Structure-Guided Screening for Functionally Selective D2 Dopamine Receptor Ligands from a Virtual Chemical Library.

    Science.gov (United States)

    Männel, Barbara; Jaiteh, Mariama; Zeifman, Alexey; Randakova, Alena; Möller, Dorothee; Hübner, Harald; Gmeiner, Peter; Carlsson, Jens

    2017-10-20

    Functionally selective ligands stabilize conformations of G protein-coupled receptors (GPCRs) that induce a preference for signaling via a subset of the intracellular pathways activated by the endogenous agonists. The possibility to fine-tune the functional activity of a receptor provides opportunities to develop drugs that selectively signal via pathways associated with a therapeutic effect and avoid those causing side effects. Animal studies have indicated that ligands displaying functional selectivity at the D 2 dopamine receptor (D 2 R) could be safer and more efficacious drugs against neuropsychiatric diseases. In this work, computational design of functionally selective D 2 R ligands was explored using structure-based virtual screening. Molecular docking of known functionally selective ligands to a D 2 R homology model indicated that such compounds were anchored by interactions with the orthosteric site and extended into a common secondary pocket. A tailored virtual library with close to 13 000 compounds bearing 2,3-dichlorophenylpiperazine, a privileged orthosteric scaffold, connected to diverse chemical moieties via a linker was docked to the D 2 R model. Eighteen top-ranked compounds that occupied both the orthosteric and allosteric site were synthesized, leading to the discovery of 16 partial agonists. A majority of the ligands had comparable maximum effects in the G protein and β-arrestin recruitment assays, but a subset displayed preference for a single pathway. In particular, compound 4 stimulated β-arrestin recruitment (EC 50 = 320 nM, E max = 16%) but had no detectable G protein signaling. The use of structure-based screening and virtual libraries to discover GPCR ligands with tailored functional properties will be discussed.

  11. Selective appearance of several laser-induced periodic surface structure patterns on a metal surface using structural colors produced by femtosecond laser pulses

    Energy Technology Data Exchange (ETDEWEB)

    Yao Jianwu; Zhang Chengyun; Liu Haiying; Dai Qiaofeng; Wu Lijun [Laboratory of Photonic Information Technology, School of Information and Optoelectronic Science and Engineering, South China Normal University, Guangzhou 510006 (China); Lan, Sheng, E-mail: slan@scnu.edu.cn [Laboratory of Photonic Information Technology, School of Information and Optoelectronic Science and Engineering, South China Normal University, Guangzhou 510006 (China); Gopal, Achanta Venu [Department of Condensed Matter Physics and Material Science, Tata Institute of Fundamental Research, Homi Bhabha Road, Mumbai 400005 (India); Trofimov, Vyacheslav A.; Lysak, Tatiana M. [Department of Computational Mathematics and Cybernetics, M. V. Lomonosov Moscow State University, Moscow 119992 (Russian Federation)

    2012-07-15

    Ripples with a subwavelength period were induced on the surface of a stainless steel (301 L) foil by femtosecond laser pulses. By optimizing the irradiation fluence of the laser pulses and the scanning speed of the laser beam, ripples with large amplitude ({approx}150 nm) and uniform period could be obtained, rendering vivid structural colors when illuminating the surface with white light. It indicates that these ripples act as a surface grating that diffracts light efficiently. The strong dependence of the ripple orientation on the polarization of laser light offers us the opportunity of decorating different regions of the surface with different types of ripples. As a result, different patterns can be selectively displayed with structural color when white light is irradiated on the surface from different directions. More interestingly, we demonstrated the possibility of decorating the same region with two or more types of ripples with different orientations. In this way, different patterns with spatial overlapping can be selectively displayed with structural color. This technique may find applications in the fields of anti-counterfeiting, color display, decoration, encryption and optical data storage.

  12. Ethnic Differences in Child Care Selection: The Influence of Family Structure, Parental Practices, and Home Language.

    Science.gov (United States)

    Liang, Xiaoyan; Fuller, Bruce; Singer, Judith D.

    2000-01-01

    Used discrete-time survival analysis technique to examine whether, and at what age, a national sample of 3,624 children first entered a childcare center. Found that after controlling for household-economic factors, the household's social structure and mother's language, childrearing beliefs, and practices predicted probability of selecting…

  13. Structural Observability and Sensor Node Selection for Complex Networks Governed by Nonlinear Balance Equations

    NARCIS (Netherlands)

    Kawano, Yu; Cao, Ming

    2017-01-01

    We define and then study the structural observability for a class of complex networks whose dynamics are governed by the nonlinear balance equations. Although related notions of observability of such complex networks have been studied before and in particular, necessary conditions have been reported

  14. Hierarchically structured catalysts for cascade and selective steam reforming/hydrodeoxygenation reactions.

    Science.gov (United States)

    Sun, Junming; Karim, Ayman M; Li, Xiaohong Shari; Rainbolt, James; Kovarik, Libor; Shin, Yongsoon; Wang, Yong

    2015-12-04

    We report a hierarchically structured catalyst with steam reforming and hydrodeoxygenation functionalities being deposited in the micropores and macropores, respectively. The catalyst is highly efficient to upgrade the pyrolysis vapors of pine forest product residual, resulting in a dramatically decreased acid content and increased hydrocarbon yield without external H2 supply.

  15. Photonic Crystal Structure and Coloration of Wing Scales of Butterflies Exhibiting Selective Wavelength Iridescence

    Czech Academy of Sciences Publication Activity Database

    Mika, Filip; Matějková-Plšková, J.; Jiwajinda, S.; Dechkrong, P.; Shiojiri, M.

    2012-01-01

    Roč. 5, č. 5 (2012), s. 754-771 ISSN 1996-1944 R&D Projects: GA MŠk ED0017/01/01 Institutional support: RVO:68081731 Keywords : butterfly scale * structure color * natural photonic crystal * E. mulciber * S. charonda * C. ataxus * T. aeacus Subject RIV: JJ - Other Materials Impact factor: 2.247, year: 2012

  16. Structural and kinetic basis for substrate selectivity in Populus tremuloides sinapyl alcohol dehydrogenase.

    Science.gov (United States)

    Bomati, Erin K; Noel, Joseph P

    2005-05-01

    We describe the three-dimensional structure of sinapyl alcohol dehydrogenase (SAD) from Populus tremuloides (aspen), a member of the NADP(H)-dependent dehydrogenase family that catalyzes the last reductive step in the formation of monolignols. The active site topology revealed by the crystal structure substantiates kinetic results indicating that SAD maintains highest specificity for the substrate sinapaldehyde. We also report substantial substrate inhibition kinetics for the SAD-catalyzed reduction of hydroxycinnamaldehydes. Although SAD and classical cinnamyl alcohol dehydrogenases (CADs) catalyze the same reaction and share some sequence identity, the active site topology of SAD is strikingly different from that predicted for classical CADs. Kinetic analyses of wild-type SAD and several active site mutants demonstrate the complexity of defining determinants of substrate specificity in these enzymes. These results, along with a phylogenetic analysis, support the inclusion of SAD in a plant alcohol dehydrogenase subfamily that includes cinnamaldehyde and benzaldehyde dehydrogenases. We used the SAD three-dimensional structure to model several of these SAD-like enzymes, and although their active site topologies largely mirror that of SAD, we describe a correlation between substrate specificity and amino acid substitution patterns in their active sites. The SAD structure thus provides a framework for understanding substrate specificity in this family of enzymes and for engineering new enzyme specificities.

  17. Structure-based drug design of selective 5´-nucleotidases inhibitors

    Czech Academy of Sciences Publication Activity Database

    Pachl, Petr; Brynda, Jiří; Rosenberg, Ivan; Fábry, Milan; Řezáčová, Pavlína

    2011-01-01

    Roč. 18, č. 1 (2011), s. 33-34 ISSN 1211-5894. [Discussions in Structural Molecular Biology /9./. 24.03.2011-26.03.2011, Nové Hrady] Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z50520701 Keywords : inhibitor design * nucleotidase * Xray crystalography Subject RIV: EB - Genetics ; Molecular Biology

  18. Evidence for selective bacterial community structuring in the freshwater sponge Ephydatia fluviatilis

    NARCIS (Netherlands)

    Costa, Rodrigo; Keller-Costa, Tina; Gomes, Newton C. M.; Nunes da Rocha, Ulisses; van Overbeek, Leo; van Elsas, Jan Dirk

    To understand the functioning of sponges, knowledge of the structure of their associated microbial communities is necessary. However, our perception of sponge-associated microbiomes remains mainly restricted to marine ecosystems. Here, we report on the molecular diversity and composition of bacteria

  19. Evidence for selective bacterial community structuring in the freshwater sponge Ephydatia fluviatilis.

    NARCIS (Netherlands)

    Costa, R.; Keller-Costa, T.; Gomes, N.C.M.; Nunes da Rocha, U.; Overbeek, van L.S.; Elsas, J.D.

    2013-01-01

    To understand the functioning of sponges, knowledge of the structure of their associated microbial communities is necessary. However, our perception of sponge-associated microbiomes remains mainly restricted to marine ecosystems. Here, we report on the molecular diversity and composition of bacteria

  20. Selective area growth of GaN rod structures by MOVPE: Dependence on growth conditions

    Energy Technology Data Exchange (ETDEWEB)

    Li, Shunfeng; Fuendling, Soenke; Wang, Xue; Erenburg, Milena; Al-Suleiman, Mohamed Aid Mansur; Wei, Jiandong; Wehmann, Hergo-Heinrich; Waag, Andreas [Institut fuer Halbleitertechnik, TU Braunschweig, Hans-Sommer-Strasse 66, 38106 Braunschweig (Germany); Bergbauer, Werner [Institut fuer Halbleitertechnik, TU Braunschweig, Hans-Sommer-Strasse 66, 38106 Braunschweig (Germany); Osram Opto Semiconductors GmbH, Leibnizstr. 4, 93055 Regensburg (Germany); Strassburg, Martin [Osram Opto Semiconductors GmbH, Leibnizstr. 4, 93055 Regensburg (Germany)

    2011-07-15

    Selective area growth of GaN nanorods by metalorganic vapor phase epitaxy is highly demanding for novel applications in nano-optoelectronic and nanophotonics. Recently, we report the successful selective area growth of GaN nanorods in a continuous-flow mode. In this work, as examples, we show the morphology dependence of GaN rods with {mu}m or sub-{mu}m in diameters on growth conditions. Firstly, we found that the nitridation time is critical for the growth, with an optimum from 90 to 180 seconds. This leads to more homogeneous N-polar GaN rods growth. A higher temperature during GaN rod growth tends to increase the aspect ratio of the GaN rods. This is due to the enhanced surface diffusion of growth species. The V/III ratio is also an important parameter for the GaN rod growth. Its increase causes reduction of the aspect ratio of GaN rods, which could be explained by the relatively lower growth rate on (000-1) N-polar top surface than it on {l_brace}1-100{r_brace} m-planes by supplying more NH{sub 3} (copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. Structured methodology review identified seven (RETREAT) criteria for selecting qualitative evidence synthesis approaches.

    Science.gov (United States)

    Booth, Andrew; Noyes, Jane; Flemming, Kate; Gerhardus, Ansgar; Wahlster, Philip; van der Wilt, Gert Jan; Mozygemba, Kati; Refolo, Pietro; Sacchini, Dario; Tummers, Marcia; Rehfuess, Eva

    2018-07-01

    To compare and contrast different methods of qualitative evidence synthesis (QES) against criteria identified from the literature and to map their attributes to inform selection of the most appropriate QES method to answer research questions addressed by qualitative research. Electronic databases, citation searching, and a study register were used to identify studies reporting QES methods. Attributes compiled from 26 methodological papers (2001-2014) were used as a framework for data extraction. Data were extracted into summary tables by one reviewer and then considered within the author team. We identified seven considerations determining choice of methods from the methodological literature, encapsulated within the mnemonic Review question-Epistemology-Time/Timescale-Resources-Expertise-Audience and purpose-Type of data. We mapped 15 different published QES methods against these seven criteria. The final framework focuses on stand-alone QES methods but may also hold potential when integrating quantitative and qualitative data. These findings offer a contemporary perspective as a conceptual basis for future empirical investigation of the advantages and disadvantages of different methods of QES. It is hoped that this will inform appropriate selection of QES approaches. Copyright © 2018 Elsevier Inc. All rights reserved.

  2. Newly Synthesized Doxorubicin Complexes with Selected Metals—Synthesis, Structure and Anti-Breast Cancer Activity

    Directory of Open Access Journals (Sweden)

    Agata Jabłońska-Trypuć

    2017-07-01

    Full Text Available Doxorubicin (DOX is very effective chemotherapeutic agent, however it has several major drawbacks. Therefore the motivation for developing novel drug complexes as anticancer agents with different mechanism of action has arisen. The aim of the present study was to evaluate the influence of newly synthesized DOX complexes with selected metals (Mg, Mn, Co, Ni, Fe, Cu, Zn on apoptosis, cell cycle, viability, proliferation and cytotoxicity in the breast cancer cell line MCF-7. Complexation of DOX with metals has likewise been the subject of our research. The current work showed that the tested bivalent metals at a given pH condition formed metal:DOX complexes in a ratio of 2:1, while iron complexes with DOX in a ratio of 3:1. The studies also showed that selected metal-DOX complexes (Mg-DOX, Mn-DOX, Ni-DOX at 0.5 µM concentration significantly decreased cell viability and proliferation, however they increased caspase 7 activity. Results also indicated that studied metal-DOX complexes showed high cytotoxicity in MCF-7 cells. Therefore they were chosen for cell cycle check-points and apoptosis/necrosis analysis studied by flow cytometry. Obtained results suggest that doxorubicin complexed by specified metals can be considered as a potential anti-breast cancer agent, which is characterized by a higher efficacy than a parent drug.

  3. On the Structure of a Best Possible Crossover Selection Strategy in Genetic Algorithms

    Science.gov (United States)

    Lässig, Jörg; Hoffmann, Karl Heinz

    The paper considers the problem of selecting individuals in the current population in genetic algorithms for crossover to find a solution with high fitness for a given optimization problem. Many different schemes have been described in the literature as possible strategies for this task but so far comparisons have been predominantly empirical. It is shown that if one wishes to maximize any linear function of the final state probabilities, e.g. the fitness of the best individual in the final population of the algorithm, then a best probability distribution for selecting an individual in each generation is a rectangular distribution over the individuals sorted in descending sequence by their fitness values. This means uniform probabilities have to be assigned to a group of the best individuals of the population but probabilities equal to zero to individuals with lower fitness, assuming that the probability distribution to choose individuals from the current population can be chosen independently for each iteration and each individual. This result is then generalized also to typical practically applied performance measures, such as maximizing the expected fitness value of the best individual seen in any generation.

  4. Monolithic mode locked DBR laser with multiple-bandgap MQW structure realized by selective area growth

    Energy Technology Data Exchange (ETDEWEB)

    Schilling, M.; Bouayad-Amine, J.; Feeser, T.; Haisch, H.; Kuehn, E.; Lach, E.; Satzke, K.; Weber, J.; Zielinski, E. [Alcatel Telecom, Stuttgart (Germany). Research Div.

    1996-12-31

    The realization of novel monolithically integrated multiple-segment pulse laser sources in InGaAsP MQW technology is reported. The MQW layers for all functional sections of these devices, the modulator, the active (gain) and the passive waveguide, as well as the Bragg section were grown in a single selective area growth (SAG) step by LP-MOVPE on SiO{sub 2} patterned 2 inch InP substrates. Due to a properly selected pattern geometry 3 different bandgap regions with smooth interfaces are thereby formed along the laser cavity. The more than 4 mm long DBR lasers which exhibit a threshold current as low as 30 mA were mode locked by an intra-cavity electroabsorption modulator applying a sinusoidal voltage at around 10 GHz. In this way an optical pulse train with pulse widths < 13 ps (measured with a streak camera) and high extinction ratio was generated. A time-bandwidth product of 0.5 close to the Fourier limit is obtained. This device is very attractive for signal generation in 40 Gb/s OTDM transmission systems at 1.55 {micro}m wavelength.

  5. Fabrication of multilayered conductive polymer structures via selective visible light photopolymerization

    Science.gov (United States)

    Cullen, Andrew T.; Price, Aaron D.

    2017-04-01

    Electropolymerization of pyrrole is commonly employed to fabricate intrinsically conductive polymer films that exhibit desirable electromechanical properties. Due to their monolithic nature, electroactive polypyrrole films produced via this process are typically limited to simple linear or bending actuation modes, which has hindered their application in complex actuation tasks. This initiative aims to develop the specialized fabrication methods and polymer formulations required to realize three-dimensional conductive polymer structures capable of more elaborate actuation modes. Our group has previously reported the application of the digital light processing additive manufacturing process for the fabrication of three-dimensional conductive polymer structures using ultraviolet radiation. In this investigation, we further expand upon this initial work and present an improved polymer formulation designed for digital light processing additive manufacturing using visible light. This technology enables the design of novel electroactive polymer sensors and actuators with enhanced capabilities and brings us one step closer to realizing more advanced electroactive polymer enabled devices.

  6. Fabrication of micromechanical structures on substrates selectively etched using a micropatterned ion-implantation method

    International Nuclear Information System (INIS)

    Nakano, Shizuka; Nakagawa, Sachiko; Ishikawa, Haruo; Ogiso, Hisato

    2001-01-01

    An advanced micromachining technique using ion implantation to modify materials was studied. Gold ion implantation into silicon decreased the etching rate when the silicon was etched in potassium hydroxide solution after the ion implantation; the implanted region remained, thus forming the microstructure. Observation of the cross-section of the resulting etched structure by transmission electron microscopy showed that the structure was made only from the ion-implanted region, and that gold was precipitated on the surface. To clarify the mechanism involved in the decrease in the etching rate, we varied the etching conditions. Our results show that precipitation of implanted gold on the surface decreased the etching rate, because solubility of gold is lower

  7. Structure analysis of cation selective Cr-goethite as protective rust of weathering steel

    International Nuclear Information System (INIS)

    Konishi, Hiroyuki; Mizuki, Jun'ichiro; Yamashita, Masato; Uchida, Hitoshi

    2005-01-01

    We have performed extended X-ray absorption fine structure (EXAFS) analysis for artificial Cr-goethite to elucidate the local structure around Cr in Cr-goethite. The spectra were obtained using synchrotron radiation X-rays at the Photon Factory in Tsukuba. The first shell contributions were isolated by Fourier filtering EXAFS data, and the inverse Fourier transformed single-shell data were analyzed using a curve fitting method. The results show that Cr is coordinated with (7±1)O 2- ions. The protective characteristics of the Cr-goethite protective rust layer on weathering steel can be interpreted in terms of the O 2- coordination around Cr 3+ resulting in the creation of negative fixed charge in the Cr-goethite particles. (author)

  8. Positron Annihilation Studies of the Electronic Structure of Selected High-Temperature Cuprate and Organic Superconductors.

    Science.gov (United States)

    Chan, Lie Ping

    The understanding of the electronic structure of the high-T_{c} superconductors could be important for a full theoretical description of the mechanism behind superconductivity in these materials. In this thesis, we present our measurements of the positron -electron momentum distributions of the cuprate superconductors Bi_2Sr_2CaCu _2O_8, Tl _2Ba_2Ca _2Cu_3O_ {10}, and the organic superconductor kappa-(BEDT)_2Cu(NCS) _2. We use the positron Two-dimensional Angular Correlation of Annihilation Radiation technique to make the measurements on single crystals and compare our high-statistics data with band structure calculations to determine the existence and nature of the respective Fermi surfaces. The spectra from unannealed Bi _2Sr_2CaCu _2O_8 exhibit effects of the superlattice modulation in the BiO_2 layers, and a theoretical understanding of the modulation effects on the electronic band structure is required to interpret these spectra. Since the present theory does not consider the modulation, we have developed a technique to remove the modulation effects from our spectra, and the resultant data when compared with the positron -electron momentum distribution calculation, yield features consistent with the predicted CuO_2 and BiO_2 Fermi surfaces. In the data from unannealed Tl_2Ba _2Ca_2Cu_3 O_{10}, we only observe indications of the TlO Fermi surfaces, and attribute the absence of the predicted CuO_2 Fermi surfaces to the poor sample quality. In the absence of positron-electron momentum calculations for kappa-(BEDT)_2Cu(NCS) _2, we compare our data to electronic band structure calculations, and observed features suggestive of the predicted Fermi surface contributions from the BEDT cation layers. A complete positron-electron calculation for kappa-(BEDT)_2 Cu(NCS)_2 is required to understand the positron wavefunction effects in this material.

  9. Family Structure Transitions and Child Development: Instability, Selection, and Population Heterogeneity

    OpenAIRE

    Lee, Dohoon; McLanahan, Sara

    2015-01-01

    A growing literature documents the importance of family instability for child wellbeing. In this article, we use longitudinal data from the Fragile Families and Child Wellbeing Study to examine the impacts of family instability on children’s cognitive and socioemotional development in early and middle childhood. We extend existing research in several ways: (1) by distinguishing between the number and types of family structure changes; (2) by accounting for time-varying as well as time-constan...

  10. Anthraquinones and Derivatives from Marine-Derived Fungi: Structural Diversity and Selected Biological Activities

    Directory of Open Access Journals (Sweden)

    Mireille Fouillaud

    2016-03-01

    Full Text Available Anthraquinones and their derivatives constitute a large group of quinoid compounds with about 700 molecules described. They are widespread in fungi and their chemical diversity and biological activities recently attracted attention of industries in such fields as pharmaceuticals, clothes dyeing, and food colorants. Their positive and/or negative effect(s due to the 9,10-anthracenedione structure and its substituents are still not clearly understood and their potential roles or effects on human health are today strongly discussed among scientists. As marine microorganisms recently appeared as producers of an astonishing variety of structurally unique secondary metabolites, they may represent a promising resource for identifying new candidates for therapeutic drugs or daily additives. Within this review, we investigate the present knowledge about the anthraquinones and derivatives listed to date from marine-derived filamentous fungi′s productions. This overview highlights the molecules which have been identified in microorganisms for the first time. The structures and colors of the anthraquinoid compounds come along with the known roles of some molecules in the life of the organisms. Some specific biological activities are also described. This may help to open doors towards innovative natural substances.

  11. Anthraquinones and Derivatives from Marine-Derived Fungi: Structural Diversity and Selected Biological Activities.

    Science.gov (United States)

    Fouillaud, Mireille; Venkatachalam, Mekala; Girard-Valenciennes, Emmanuelle; Caro, Yanis; Dufossé, Laurent

    2016-03-25

    Anthraquinones and their derivatives constitute a large group of quinoid compounds with about 700 molecules described. They are widespread in fungi and their chemical diversity and biological activities recently attracted attention of industries in such fields as pharmaceuticals, clothes dyeing, and food colorants. Their positive and/or negative effect(s) due to the 9,10-anthracenedione structure and its substituents are still not clearly understood and their potential roles or effects on human health are today strongly discussed among scientists. As marine microorganisms recently appeared as producers of an astonishing variety of structurally unique secondary metabolites, they may represent a promising resource for identifying new candidates for therapeutic drugs or daily additives. Within this review, we investigate the present knowledge about the anthraquinones and derivatives listed to date from marine-derived filamentous fungi's productions. This overview highlights the molecules which have been identified in microorganisms for the first time. The structures and colors of the anthraquinoid compounds come along with the known roles of some molecules in the life of the organisms. Some specific biological activities are also described. This may help to open doors towards innovative natural substances.

  12. Fatigue assessment for selected connections of structural steel bridge components using the finite elements method

    Science.gov (United States)

    Śledziewski, Krzysztof

    2018-01-01

    Material fatigue it is one of the most frequent causes of steel bridge failures, particularly the bridges already existing. Thus, the procedure of fatigue life assessment is one of the most relevant procedures in a comprehensive assessment of load-carrying capacity and service life of the structure. A reliable assessment of the fatigue life is predominantly decisive for estimation of the remaining service life. Hitherto, calculation methods of welded joints took into account only stresses occurring in cross sections of whole elements and did not take into account stress concentration occurring in the vicinity of the weld, caused by geometrical aspects of the detail. At present, use of the Finite Element Analysis, makes possible looking for more accurate approach to the fatigue design of steel structures. The method of geometrical stresses is just such approach which is based on definition of stresses which take into account geometry of the detail. The study presents fatigue assessment of a representative type of welded joint in welded bridge structures. The testing covered longitudinal attachments. The main analyses were carried out on the basis of FEM and the method of local stresses, so-called "hot-spot" stresses. The obtained values of stresses were compared with the values obtained in accordance with the method of nominal stress.

  13. ASIC and ENaC type sodium channels: conformational states and the structures of the ion selectivity filters.

    Science.gov (United States)

    Hanukoglu, Israel

    2017-02-01

    The acid-sensing ion channels (ASICs) and epithelial sodium channels (ENaC) are members of a superfamily of channels that play critical roles in mechanosensation, chemosensation, nociception, and regulation of blood volume and pressure. These channels look and function like a tripartite funnel that directs the flow of Na + ions into the cytoplasm via the channel pore in the membrane. The subunits that form these channels share a common structure with two transmembrane segments (TM1 and TM2) and a large extracellular part. In most vertebrates, there are five paralogous genes that code for ASICs (ASIC1-ASIC5), and four for ENaC subunits alpha, beta, gamma, and delta (α, β, γ, and δ). While ASICs can form functional channels as a homo- or heterotrimer, ENaC functions as an obligate heterotrimer composed of α-β-γ or β-γ-δ subunits. The structure of ASIC has been determined in several conformations, including desensitized and open states. This review presents a comparison of the structures of these states using easy-to-understand molecular models of the full complex, the central tunnel that includes an outer vestibule, the channel pore, and ion selectivity filter. The differences in the secondary, tertiary, and quaternary structures of the states are summarized to pinpoint the conformational changes responsible for channel opening. Results of site-directed mutagenesis studies of ENaC subunits are examined in light of ASIC1 models. Based on these comparisons, a molecular model for the selectivity filter of ENaC is built by in silico mutagenesis of an ASIC1 structure. These models suggest that Na + ions pass through the filter in a hydrated state. © 2016 Federation of European Biochemical Societies.

  14. Structural differences of matrix metalloproteinases with potential implications for inhibitor selectivity examined by the GRID/CPCA approach

    DEFF Research Database (Denmark)

    Terp, Gitte Elgaard; Cruciani, Gabriele; Christensen, Inge Thøger

    2002-01-01

    The matrix metalloproteinases (MMPs) are a family of proteolytic enzymes, which have been the focus of a lot of research in recent years because of their involvement in various disease conditions. In this study, structures of 10 enzymes (MMP1, MMP2, MMP3, MMP7, MMP8, MMP9, MMP12, MMP13, MMP14......, and MMP20) were examined with the intention of highlighting regions that could be potential sites for obtaining selectivity. For this purpose, the GRID/CPCA approach as implemented in GOLPE was used. Counterions were included to take into account the different electrostatic properties of the proteins......, and the GRID calculations were performed, allowing the protein side chains to move in response to interaction with the probes. In the search for selectivity, the MMPs are known to be a very difficult case because the enzymes of this family are very similar. The well-known differences in the S1' pocket were...

  15. Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist

    Energy Technology Data Exchange (ETDEWEB)

    Chien, Ellen Y.T.; Liu, Wei; Zhao, Qiang; Katritch, Vsevolod; Han, Gye Won; Hanson, Michael A.; Shi, Lei; Newman, Amy Hauck; Javitch, Jonathan A.; Cherezov, Vadim; Stevens, Raymond C. (Cornell); (Scripps); (NIDA); (Columbia); (UCSD); (Receptos)

    2010-11-30

    Dopamine modulates movement, cognition, and emotion through activation of dopamine G protein-coupled receptors in the brain. The crystal structure of the human dopamine D3 receptor (D3R) in complex with the small molecule D2R/D3R-specific antagonist eticlopride reveals important features of the ligand binding pocket and extracellular loops. On the intracellular side of the receptor, a locked conformation of the ionic lock and two distinctly different conformations of intracellular loop 2 are observed. Docking of R-22, a D3R-selective antagonist, reveals an extracellular extension of the eticlopride binding site that comprises a second binding pocket for the aryl amide of R-22, which differs between the highly homologous D2R and D3R. This difference provides direction to the design of D3R-selective agents for treating drug abuse and other neuropsychiatric indications.

  16. Structural, Biochemical, and Computational Studies Reveal the Mechanism of Selective Aldehyde Dehydrogenase 1A1 Inhibition by Cytotoxic Duocarmycin Analogues.

    Science.gov (United States)

    Koch, Maximilian F; Harteis, Sabrina; Blank, Iris D; Pestel, Galina; Tietze, Lutz F; Ochsenfeld, Christian; Schneider, Sabine; Sieber, Stephan A

    2015-11-09

    Analogues of the natural product duocarmycin bearing an indole moiety were shown to bind aldehyde dehydrogenase 1A1 (ALDH1A1) in addition to DNA, while derivatives without the indole solely addressed the ALDH1A1 protein. The molecular mechanism of selective ALDH1A1 inhibition by duocarmycin analogues was unraveled through cocrystallization, mutational studies, and molecular dynamics simulations. The structure of the complex shows the compound embedded in a hydrophobic pocket, where it is stabilized by several crucial π-stacking and van der Waals interactions. This binding mode positions the cyclopropyl electrophile for nucleophilic attack by the noncatalytic residue Cys302, thereby resulting in covalent attachment, steric occlusion of the active site, and inhibition of catalysis. The selectivity of duocarmycin analogues for ALDH1A1 is unique, since only minor alterations in the sequence of closely related protein isoforms restrict compound accessibility. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  17. Structure of the Human FANCL RING-Ube2T Complex Reveals Determinants of Cognate E3-E2 Selection

    Science.gov (United States)

    Hodson, Charlotte; Purkiss, Andrew; Miles, Jennifer Anne; Walden, Helen

    2014-01-01

    Summary The combination of an E2 ubiquitin-conjugating enzyme with an E3 ubiquitin-ligase is essential for ubiquitin modification of a substrate. Moreover, the pairing dictates both the substrate choice and the modification type. The molecular details of generic E3-E2 interactions are well established. Nevertheless, the determinants of selective, specific E3-E2 recognition are not understood. There are ∼40 E2s and ∼600 E3s giving rise to a possible ∼24,000 E3-E2 pairs. Using the Fanconi Anemia pathway exclusive E3-E2 pair, FANCL-Ube2T, we report the atomic structure of the FANCL RING-Ube2T complex, revealing a specific and extensive network of additional electrostatic and hydrophobic interactions. Furthermore, we show that these specific interactions are required for selection of Ube2T over other E2s by FANCL. PMID:24389026

  18. Effect of PVA and PDE on selected structural characteristics of extrusion-cooked starch foams

    Directory of Open Access Journals (Sweden)

    Maciej Combrzyński

    2018-03-01

    Full Text Available Abstract The aim of this work was to determine selected physical properties of biodegradable thermoplastic starch (TPS filling foams manufactured by extrusion-cooking technique from different combinations of potato starch and two additives: poly(vinyl alcohol PVA and Plastronfoam PDE. Foams were processed with seven starch/additives combinations at two different extruder-cooker’s screw rotational speeds. The densities of starch foams depended significantly on the additive type and content. The linear relationship between the Young modulus and the ultimate compression force and apparent density was found. The foams processed with the addition of PVA had low density, porosity and lower values of the Young modulus than the foams prepared with PDE.

  19. On detecting incomplete soft or hard selective sweeps using haplotype structure

    DEFF Research Database (Denmark)

    Ferrer-Admetlla, Anna; Liang, Mason; Korneliussen, Thorfinn Sand

    2014-01-01

    We present a new haplotype-based statistic (nSL) for detecting both soft and hard sweeps in population genomic data from a single population. We compare our new method with classic single-population haplotype and site frequency spectrum (SFS)-based methods and show that it is more robust, particu......We present a new haplotype-based statistic (nSL) for detecting both soft and hard sweeps in population genomic data from a single population. We compare our new method with classic single-population haplotype and site frequency spectrum (SFS)-based methods and show that it is more robust......, particularly to recombination rate variation. However, all statistics show some sensitivity to the assumptions of the demographic model. Additionally, we show that nSL has at least as much power as other methods under a number of different selection scenarios, most notably in the cases of sweeps from standing...

  20. RESIDUAL STRESS MEASUREMENTS AND STRUCTURAL INTEGRITY IMPLICATIONS FOR SELECTIVE LASER MELTED TI-6AL-4V

    Directory of Open Access Journals (Sweden)

    Knowles, C. R.

    2012-11-01

    Full Text Available Selective laser melting (SLM of Ti-6Al-4V has significant potential in the aerospace and biotechnology industries. SLM employs a focused laser beam to melt successive layers of metallic powder into complex components. This process can result in the generation of high thermally-induced residual stresses. These residual stresses, together with micro-flaws/ pores from the inherent fabrication process, may lead to premature fatigue crack initiation and propagation at relatively low cyclic stresses. The hole-drilling strain gauge method was used to evaluate residual stresses within SLM Ti-6Al-4V specimens, with the intention of understanding the associated mechanisms for the successful application of SLM Ti-6Al-4V in industry.

  1. Coumarin–pyrene conjugate: Synthesis, structure and Cu-selective fluorescent sensing in mammalian kidney cells

    Energy Technology Data Exchange (ETDEWEB)

    Wani, Manzoor Ahmad [Department of Chemistry, Dr. H. S. Gour Central University Sagar, MP 470003 (India); Singh, Pankaj Kumar [Department of Biological Sciences and Bioengineering, Indian Institute of Technology Kanpur, Kanpur 208016 (India); Pandey, Rampal, E-mail: rpvimlesh@gmail.com [Department of Chemistry, Dr. H. S. Gour Central University Sagar, MP 470003 (India); Pandey, Mrituanjay D., E-mail: mdpandey@dhsgsu.ac.in [Department of Chemistry, Dr. H. S. Gour Central University Sagar, MP 470003 (India)

    2016-03-15

    In this work, we report a coumarin–pyrene based fluorescent probes (E)-7-(diethylamino)-3-((pyren-1-ylimino)methyl)-2H-chromen-2-one (1) and (E)-7-(diethylamino)-3-((pyren-1-ylmethylimino)methyl)-2H-chromen-2-one (2) for the selective detection of Cu{sup 2+} ion. Receptor 1 upon binding with Cu{sup 2+} exhibited substantial fluorescence quenching as a detection response. Probe 1 induces green fluorescence in a cell lines derived from monkey kidney tissue and subsequent quenching of fluorescence in these cells manifest that 1 can probably be used as a potential fluorescent sensor for the detection of Cu{sup 2+} in biological samples too. However, 2 does not reveal any significant fluorescence change in presence of different metal ions. It is assumed that conjugation might be accountable for the discrete fluorescent behavior of 1 and 2.

  2. Constraints on early-type galaxy structure from spectroscopically selected gravitational lenses

    Science.gov (United States)

    Bolton, Adam Stallard

    2005-11-01

    This thesis describes all aspects of a unique spectroscopic survey for strong galaxy-galaxy gravitational lenses: motivation, candidate selection, ground- based spectroscopic follow-up, Hubble Space Telescope imaging, data analysis, and results on the radial density profile of the lens galaxies. The lens candidates are selected from within the spectroscopic database of the Sloan Digital Sky Survey (SDSS) based on the appearance of two significantly different redshifts along the same line of sight, and lenses are confirmed within the candidate sample by follow-up imaging and spectroscopy. The sample of [approximate]20 early-type lenses presented in this thesis represents the largest single strong-lens galaxy sample discovered and published to date. These lenses probe the mass of the lens galaxies on scales roughly equal to one-half effective radius. We find a dynamical normalization between isothermal lens-model velocity dispersions and aperture-corrected SDSS stellar velocity dispersions of f = s lens /s stars = 0.95 +/- 0.03. By combining lens-model Einstein radii and de Vaucouleurs effective radii with stellar velocity dispersions through the Jeans equation, we find that the logarithmic slope [Special characters omitted.] of the density profile in our lens galaxies (r 0 ( [Special characters omitted.] ) is on average slightly steeper than isothermal ([Special characters omitted.] = 2) with a modest intrinsic scatter. Parameterizing the intrinsic distribution in [Special characters omitted.] as Gaussian, we find a maximum-likelihood mean of [Special characters omitted. ] and standard deviation of s[Special characters omitted.] = [Special characters omitted.] (68% confidence, for isotropic velocity-dispersion models). Our results rule out a single universal logarithmic density slope at >99.995% confidence. The success of this spectroscopic lens survey suggests that similar projects should be considered as an explicit science goal of future redshift surveys. (Copies

  3. Building Selectivity for NO Sensing in a NOx Mixture with Sonochemically Prepared CuO Structures

    Directory of Open Access Journals (Sweden)

    Max R. Mullen

    2015-12-01

    Full Text Available Several technologies are available for decreasing nitrogen oxide (NOx emissions from combustion sources, including selective catalytic reduction methods. In this process, ammonia reacts with nitric oxide (NO and nitrogen dioxide (NO2. As the stoichiometry of the two reactions is different, electrochemical sensor systems that can distinguish between NO and NO2 in a mixture of these two gases are of interest. Since NO and NO2 can be brought to equilibrium, depending on the temperature and the surfaces that they are in contact with, the detection of NO and NO2 independently is a difficult problem and has not been solved to date. In this study, we explore a high surface area sonochemically prepared CuO as the resistive sensing medium. CuO is a poor catalyst for NOx equilibration, and requires temperatures of 500 C to bring about equilibration. Thus, at 300 C, NO and NO2 retain their levels after interaction with CuO surface. In addition, NO adsorbs more strongly on the CuO over NO2. Using these two concepts, we can detect NO with minimal interference from NO2, if the latter gas concentration does not exceed 20% in a NOx mixture over a range of 100–800 ppm. Since this range constitutes most of the range of total NOx concentrations in diesel and other lean burn engines, this sensor should find application in selective detection of NO in this combustion application. A limitation of this sensor is the interference with CO, but with combustion in excess air, this problem should be alleviated.

  4. Hybrid 3D structures of ZnO nanoflowers and PdO nanoparticles as a highly selective methanol sensor.

    Science.gov (United States)

    Acharyya, D; Huang, K Y; Chattopadhyay, P P; Ho, M S; Fecht, H-J; Bhattacharyya, P

    2016-05-10

    The present study concerns the enhancement of methanol selectivity of three dimensional (3D) nanoflowers (NFs) of ZnO by dispersing nickel oxide (NiO) and palladium oxide (PdO) nanoparticles on the surface of the nanoflowers to form localized hybrid nano-junctions. The nanoflowers were fabricated through a liquid phase deposition technique and the modification was achieved by addition of NiCl and PdCl2 solutions. In addition to the detailed structural (like X-ray diffraction (XRD), electron dispersive spectroscopy (EDS), X-ray mapping, XPS) and morphological characterization (by field emission scanning electron microscopy (FESEM)), the existence of different defect states (viz. oxygen vacancy) was also confirmed by photoluminescence (PL) spectroscopy. The sensing properties of the pristine and metal oxide nanoparticle (NiO/PdO)-ZnO NF hybrid sensor structures, towards different alcohol vapors (methanol, ethanol, 2-propanol) were investigated in the concentration range of 0.5-700 ppm at 100-350 °C. Methanol selectivity study against other interfering species, viz. ethanol, 2-propanol, acetone, benzene, xylene and toluene was also investigated. It was found that the PdO-ZnO NF hybrid system offered enhanced selectivity towards methanol at low temperature (150 °C) compared to the NiO-ZnO NF and pristine ZnO NF counterparts. The underlying mechanism for such improvement has been discussed with respective energy band diagram and preferential dissociation of target species on such 3D hybrid structures. The corresponding improvement in transient characteristics has also been co-related with the proposed model.

  5. Structure of Corrective Feedback for Selection of Ineffective Vegetable Parenting Practices for Use in a Simulation Videogame

    Science.gov (United States)

    Beltran, Alicia; Chen, Tzu-An; O'Connor, Teresia; Hughes, Sheryl; Buday, Richard; Baranowski, Janice

    2013-01-01

    Abstract A serious videogame is being developed to train parents of preschool children in selecting and using parenting practices that are likely to encourage their child to eat more vegetables. The structure of feedback to the parents on their selection may influence what they learn from the game. Feedback Intervention Theory provides some guidance on the design of such messages. The structure of preferred performance feedback statements has not been investigated within serious videogames. Two feedback formats were tested for a player's preferences within the context of this videogame. Based on Feedback Intervention Theory, which proposes that threat to self-concept impairs feedback response, three-statement (a nonaffirming comment sandwiched between two affirming comments, called “Oreo” feedback, which should minimize threat to self-concept) and two-statement (a nonaffirming comment followed by an affirming comment) performance feedbacks were tailored to respondents. Tailoring was based on participants' report of frequency of use of effective and ineffective vegetable parenting practices and the reasons for use of the ineffective practices. Participants selected their preference between the two forms of feedback for each of eight ineffective vegetable parenting practices. In general, mothers (n=81) (no male respondents) slightly preferred the “Oreo” feedback, but the pattern of preferences varied by demographic characteristics. Stronger relationships by income suggest the feedback structure should be tailored to family income. Future research with larger and more diverse samples needs to test whether perceived threat to self-concept mediates the response to feedback and otherwise verify these findings. PMID:24761320

  6. Selected aspects of GDP value and structure development in sub-Saharan Africa

    Directory of Open Access Journals (Sweden)

    Luboš Smutka

    2011-01-01

    Full Text Available Africa belongs to the poorest regions of the world. This statement may be applied especially to its sub-Saharan part. The paper analyses some basic structural characteristics related to the economic development of sub-Saharan region. The article reveals existing differences between countries and regions of sub-Saharan Africa and analyses key problems which influence economic development of individual states. An emphasis is placed on analysing an unsuitable GDP structure and on external economic relations which affect this structure. Results of an investigation show that the GDP of sub-Saharan countries is to a large extend generated by the primary sector of their economies, which is dominant in the total GDP value and its position is continuously strengthening due to a high dynamics of its growth. Having regard to the external environment, there can be stated that the foreign trade has contributed to the GDP growth of the whole region only to a limited degree (this does not apply to all countries seen as individuals. The integration process in sub-Saharan Africa may be characterized as questionable. Many integration groupings are operating in the region, but their influence on economic growth is limited due a low potential for mutual cooperation based on specialisation and use of comparative advantages. The economies of sub-Saharan countries are very sensitive to changes in their external economic environment. In this regard, there is important to highlight the very strong sensitivity of the GDP in the sub-Saharan region in relation to the World GDP (mainly to European and US GDP because both regions belong to the most important trading partners of Africa as a whole.

  7. The Structural Diversity of Carbohydrate Antigens of Selected Gram-Negative Marine Bacteria

    Directory of Open Access Journals (Sweden)

    Elena P. Ivanova

    2011-10-01

    Full Text Available Marine microorganisms have evolved for millions of years to survive in the environments characterized by one or more extreme physical or chemical parameters, e.g., high pressure, low temperature or high salinity. Marine bacteria have the ability to produce a range of biologically active molecules, such as antibiotics, toxins and antitoxins, antitumor and antimicrobial agents, and as a result, they have been a topic of research interest for many years. Among these biologically active molecules, the carbohydrate antigens, lipopolysaccharides (LPSs, O-antigens found in cell walls of Gram-negative marine bacteria, show great potential as candidates in the development of drugs to prevent septic shock due to their low virulence. The structural diversity of LPSs is thought to be a reflection of the ability for these bacteria to adapt to an array of habitats, protecting the cell from being compromised by exposure to harsh environmental stress factors. Over the last few years, the variety of structures of core oligosaccharides and O-specific polysaccharides from LPSs of marine microrganisms has been discovered. In this review, we discuss the most recently encountered structures that have been identified from bacteria belonging to the genera Aeromonas, Alteromonas, Idiomarina, Microbulbifer, Pseudoalteromonas, Plesiomonas and Shewanella of the Gammaproteobacteria phylum; Sulfitobacter and Loktanella of the Alphaproteobactera phylum and to the genera Arenibacter, Cellulophaga, Chryseobacterium, Flavobacterium, Flexibacter of the Cytophaga-Flavobacterium-Bacteroides phylum. Particular attention is paid to the particular chemical features of the LPSs, such as the monosaccharide type, non-sugar substituents and phosphate groups, together with some of the typifying traits of LPSs obtained from marine bacteria. A possible correlation is then made between such features and the environmental adaptations undertaken by marine bacteria.

  8. Structure-Guided, Single-Point Modifications in the Phosphinic Dipeptide Structure Yield Highly Potent and Selective Inhibitors of Neutral Aminopeptidases

    Energy Technology Data Exchange (ETDEWEB)

    Vassiliou, Stamatia; Węglarz-Tomczak, Ewelina; Berlicki, Łukasz; Pawełczak, Małgorzata; Nocek, Bogusław; Mulligan, Rory; Joachimiak, Andrzej; Mucha, Artur

    2014-10-09

    Seven crystal structures of alanyl aminopeptidase from Neisseria meningitides (the etiological agent of meningitis, NmAPN) complexed with organophosphorus compounds were resolved to determine the optimal inhibitor-enzyme interactions. The enantiomeric phosphonic acid analogs of Leu and hPhe, which correspond to the P1 amino acid residues of well-processed substrates, were used to assess the impact of the absolute configuration and the stereospecific hydrogen bond network formed between the aminophosphonate polar head and the active site residues on the binding affinity. For the hPhe analog, an imperfect stereochemical complementarity could be overcome by incorporating an appropriate P1 side chain. The constitution of P1'-extended structures was rationally designed and the lead, phosphinic dipeptide hPhePψ[CH2]Phe, was modified in a single position. Introducing a heteroatom/heteroatom-based fragment to either the P1 or P1' residue required new synthetic pathways. The compounds in the refined structure were low nanomolar and subnanomolar inhibitors of N. meningitides, porcine and human APNs, and the reference leucine aminopeptidase (LAP). The unnatural phosphinic dipeptide analogs exhibited a high affinity for monozinc APNs associated with a reasonable selectivity versus dizinc LAP. Another set of crystal structures containing the NmAPN dipeptide ligand were used to verify and to confirm the predicted binding modes; furthermore, novel contacts, which were promising for inhibitor development, were identified, including a π-π stacking interaction between a pyridine ring and Tyr372.

  9. Development of an Image Fringe Zero Selection System for Structuring Elements with Stereo Vision Disparity Measurements

    International Nuclear Information System (INIS)

    Grindley, Josef E; Jiang Lin; Tickle, Andrew J

    2011-01-01

    When performing image operations involving Structuring Element (SE) and many transforms it is required that the outside of the image be padded with zeros or ones depending on the operation. This paper details how this can be achieved with simulated hardware using DSP Builder in Matlab with the intention of migrating the design to HDL (Hardware Description Language) and implemented on an FPGA (Field Programmable Gate Array). The design takes few resources and does not require extra memory to account for the change in size of the output image.

  10. Effect of Structured Teaching Programme on Knowledge of School Teachers regarding First Aid Management in Selected Schools of Bangalore.

    Science.gov (United States)

    De, Piyali

    2014-01-01

    Safe childhood is the foundation of a good future. Children face different kinds of accidents at school premises while playing. Prevention of these accidents and their management is essential. A study was therefore conducted among school teachers at Anekal Taluk, Bangalore to make them aware about different accidents of children at school premises and their first aid management. The sample consisted of 30 primary and higher primary school teachers selected by convenience sampling technique. The analysis showed that improvement of knowledge occurred after administering structured teaching programme (STP) on first aid management. Nursing professionals can benefit from the study result at the area of community, administration, research and education.

  11. Methodology of Dynamic Monitoring of Structures in the Vicinity of Hydrotechnical Works - Selected Case Studies

    Science.gov (United States)

    Wyjadłowski, Marek

    2017-12-01

    The constant development of geotechnical technologies imposes the necessity of monitoring techniques to provide a proper quality and the safe execution of geotechnical works. Several monitoring methods enable the preliminary design of work process and current control of hydrotechnical works (pile driving, sheet piling, ground improvement methods). Wave parameter measurements and/or continuous histogram recording of shocks and vibrations and its dynamic impact on engineering structures in the close vicinity of the building site enable the modification of the technology parameters, such as vibrator frequency or hammer drop height. Many examples of practical applications have already been published and provide a basis for the formulation of guidelines, for work on the following sites. In the current work the author's experience gained during sheet piling works for the reconstruction of City Channel in Wrocław (Poland) was presented. The examples chosen describe ways of proceedings in the case of new and old residential buildings where the concrete or masonry walls were exposed to vibrations and in the case of the hydrotechnical structures (sluices, bridges).

  12. Family Structure Transitions and Child Development: Instability, Selection, and Population Heterogeneity.

    Science.gov (United States)

    Lee, Dohoon; McLanahan, Sara

    2015-08-01

    A growing literature documents the importance of family instability for child wellbeing. In this article, we use longitudinal data from the Fragile Families and Child Wellbeing Study to examine the impacts of family instability on children's cognitive and socioemotional development in early and middle childhood. We extend existing research in several ways: (1) by distinguishing between the number and types of family structure changes; (2) by accounting for time-varying as well as time-constant confounding; and (3) by assessing racial/ethnic and gender differences in family instability effects. Our results indicate that family instability has a causal effect on children's development, but the effect depends on the type of change, the outcome assessed, and the population examined. Generally speaking, transitions out of a two-parent family are more negative for children's development than transitions into a two-parent family. The effect of family instability is stronger for children's socioemotional development than for their cognitive achievement. For socioemotional development, transitions out of a two-parent family are more negative for white children, whereas transitions into a two-parent family are more negative for Hispanic children. These findings suggest that future research should pay more attention to the type of family structure transition and to population heterogeneity.

  13. Structural characterization of selective area growth GaN nanowires by non-destructive optical and electrical techniques

    International Nuclear Information System (INIS)

    Secco, Eleonora; Minj, Albert; Garro, Núria; Cantarero, Andrés; Colchero, Jaime; Urban, Arne; Oppo, Carla Ivana; Malindretos, Joerg; Rizzi, Angela

    2015-01-01

    The growth selectivity and structural quality of GaN nanowires obtained by plasma-assisted molecular beam epitaxy on pre-patterned GaN(0001) templates are investigated by means of non-destructive techniques. Optimum control over the nanowire arrangement and size requires a pitch between the mask apertures below twice the diffusion length of Ga atoms. Lower pitches, however, seem to slightly diminish the structural quality of the material, as revealed by the increase of the Raman peak linewidths. The photoluminescence spectra of the nanowires show a considerable presence of basal plane stacking faults, whose density increases for decreasing nanowire diameter. The capabilities of Kelvin probe force microscopy for imaging these kind of defects are also demonstrated. (paper)

  14. Structural characterization of selective area growth GaN nanowires by non-destructive optical and electrical techniques

    Science.gov (United States)

    Secco, Eleonora; Minj, Albert; Garro, Núria; Cantarero, Andrés; Colchero, Jaime; Urban, Arne; Ivana Oppo, Carla; Malindretos, Joerg; Rizzi, Angela

    2015-08-01

    The growth selectivity and structural quality of GaN nanowires obtained by plasma-assisted molecular beam epitaxy on pre-patterned GaN(0001) templates are investigated by means of non-destructive techniques. Optimum control over the nanowire arrangement and size requires a pitch between the mask apertures below twice the diffusion length of Ga atoms. Lower pitches, however, seem to slightly diminish the structural quality of the material, as revealed by the increase of the Raman peak linewidths. The photoluminescence spectra of the nanowires show a considerable presence of basal plane stacking faults, whose density increases for decreasing nanowire diameter. The capabilities of Kelvin probe force microscopy for imaging these kind of defects are also demonstrated.

  15. Structuring the Environmental Experience Design Research Framework through Selected Aged Care Facility Data Analyses in Victoria

    Directory of Open Access Journals (Sweden)

    Nan Ma

    2017-11-01

    Full Text Available Humans relate to the living environment physically and psychologically. Environmental psychology has a rich developed history while experience design emerged recently in the industrial design domain. Nonetheless, these approaches have barely been merged, understood or implemented in architectural design practices. This study explored the correlation between experience design and environmental psychology. Moreover, it conducted literature reviews on theories about emotion, user experience design, experience design and environmental psychology, followed by the analyses of spatial settings and environmental quality data of a selected aged care facility in Victoria, Australia, as a case study. Accordingly, this study led to proposing a research framework on environmental experience design (EXD. It can be defined as a deliberate attempt that affiliates experience design and environmental psychology with creation of the built environment that should accommodate user needs and demands. The EXD research framework proposed in this study was tailored for transforming related design functions into the solutions that contribute to improving the built environment for user health and wellbeing.

  16. Protease inhibitors and indoleamines selectively inhibit cholinesterases in the histopathologic structures of Alzheimer disease.

    Science.gov (United States)

    Wright, C I; Guela, C; Mesulam, M M

    1993-01-01

    Neurofibrillary tangles and amyloid plaques express acetylcholinesterase and butyrylcholinesterase activity in Alzheimer disease. We previously reported that traditional acetylcholinesterase inhibitors such as BW284C51, tacrine, and physostigmine were more potent inhibitors of the acetylcholinesterase in normal axons and cell bodies than of the acetylcholinesterase in plaques and tangles. We now report that the reverse pattern is seen with indoleamines (such as serotonin and its precursor 5-hydroxytryptophan), carboxypeptidase inhibitor, and the nonspecific protease inhibitor bacitracin. These substances are more potent inhibitors of the cholinesterases in plaques and tangles than of those in normal axons and cell bodies. These results show that the enzymatic properties of plaque and tangle-associated cholinesterases diverge from those of normal axons and cell bodies. The selective susceptibility to bacitracin and carboxypeptidase inhibitor indicates that the catalytic sites of plaque and tangle-bound cholinesterases are more closely associated with peptidase or protease-like properties than the catalytic sites of cholinesterases in normal axons and cell bodies. This shift in enzymatic affinity may lead to the abnormal protein processing that is thought to play a major role in the pathogenesis of Alzheimer disease. The availability of pharmacological and dietary means for altering brain indoleamines raises therapeutic possibilities for inhibiting the abnormal cholinesterase activity associated with Alzheimer disease. Images PMID:8421706

  17. Artificial Intelligence Methods in Analysis of Morphology of Selected Structures in Medical Images

    Directory of Open Access Journals (Sweden)

    Ryszard Tadeusiewicz

    2001-01-01

    Full Text Available The goal of this paper is the presentation of the possibilities of application of syntactic method of computer image analysis for recognition of local stenoscs of coronary arteries lumen and detection of pathological signs in upper parts of ureter ducts and renal calyxes. Analysis of correct morphology of these structures is possible thanks to thc application of sequence and tree methods from the group of syntactic methods of pattern recognition. In the case of analysis of coronary arteries images the main objective is computer-aided early diagnosis of different form of ischemic cardiovascular diseases. Such diseases may reveal in the form of stable or unstable disturbances of heart rhythm or infarction. ln analysis of kidney radiograms the main goal is recognition of local irregularities in ureter lumens and examination of morphology of renal pelvis and calyxes.

  18. Thermal Stress Analysis and Structure Parameter Selection for a Bi2Te3-Based Thermoelectric Module

    Science.gov (United States)

    Gao, Jun-Ling; Du, Qun-Gui; Zhang, Xiao-Dan; Jiang, Xin-Qiang

    2011-05-01

    The output power and conversion efficiency of thermoelectric modules (TEMs) are mainly determined by their material properties, i.e., Seebeck coefficient, electrical resistivity, and thermal conductivity. In practical applications, due to the influence of the harsh environment, the mechanical properties of TEMs should also be considered. Using the finite-element analysis (FEA) model in ANSYS software, we present the thermal stress distribution of a TEM based on the anisotropic mechanical properties and thermoelectric properties of hot-pressed materials. By analyzing the possibilities of damage along the cleavage plane of Bi2Te3-based thermoelectric materials and by optimizing the structure parameters, a TEM with better mechanical performance is obtained. Thus, a direction for improving the thermal stress resistance of TEMs is presented.

  19. The monoamine oxidase inhibition properties of selected structural analogues of methylene blue

    International Nuclear Information System (INIS)

    Delport, Anzelle; Harvey, Brian H.; Petzer, Anél; Petzer, Jacobus P.

    2017-01-01

    The thionine dye, methylene blue (MB), is a potent inhibitor of monoamine oxidase (MAO) A, a property that may, at least in part, mediate its antidepressant effects in humans and animals. The central inhibition of MAO-A by MB has also been linked to serotonin toxicity (ST) which may arise when MB is used in combination with serotonergic drugs. Structural analogues and the principal metabolite of MB, azure B, have also been reported to inhibit the MAO enzymes, with all compounds exhibiting specificity for the MAO-A isoform. To expand on the structure-activity relationships (SARs) of MAO inhibition by MB analogues, the present study investigates the human MAO inhibition properties of five MB analogues: neutral red, Nile blue, new methylene blue, cresyl violet and 1,9-dimethyl methylene blue. Similar to MB, these analogues also are specific MAO-A inhibitors with cresyl violet (IC 50 = 0.0037 μM), Nile blue (IC 50 = 0.0077 μM) and 1,9-dimethyl methylene blue (IC 50 = 0.018 μM) exhibiting higher potency inhibition compared to MB (IC 50 = 0.07 μM). Nile blue also represents a potent MAO-B inhibitor with an IC 50 value of 0.012 μM. From the results it may be concluded that non-thionine MB analogues (e.g. cresyl violet and Nile blue) also may exhibit potent MAO inhibition, a property which should be considered when using these compounds in pharmacological studies. Benzophenoxazines such as cresyl violet and Nile blue are, similar to phenothiazines (e.g. MB), representative of high potency MAO-A inhibitors with a potential risk of ST. - Highlights: • MB analogues, cresyl violet and Nile blue, are high potency MAO-A inhibitors. • Nile blue also represents a potent MAO-B inhibitor. • Potent MAO-A inhibition should alert to potential serotonin toxicity.

  20. Mesoporous TiO2 Micro-Nanometer Composite Structure: Synthesis, Optoelectric Properties, and Photocatalytic Selectivity

    Directory of Open Access Journals (Sweden)

    Kun Liu

    2012-01-01

    Full Text Available Mesoporous anatase TiO2 micro-nanometer composite structure was synthesized by solvothermal method at 180°C, followed by calcination at 400°C for 2 h. The as-prepared TiO2 was characterized by X-ray diffraction (XRD, scanning electron microscope (SEM, transmission electron microscope (TEM, and Fourier transform infrared spectrum (FT-IR. The specific surface area and pore size distribution were obtained from N2 adsorption-desorption isotherm, and the optoelectric property of the mesoporous TiO2 was studied by UV-Vis absorption spectrum and surface photovoltage spectra (SPS. The photocatalytic activity was evaluated by photodegradation of sole rhodamine B (RhB and sole phenol aqueous solutions under simulated sunlight irradiation and compared with that of Degussa P-25 (P25 under the same conditions. The photodegradation preference of this mesoporous TiO2 was also investigated for an RhB-phenol mixed solution. The results show that the TiO2 composite structure consists of microspheres (∼0.5–2 μm in diameter and irregular aggregates (several hundred nanometers with rough surfaces and the average primary particle size is 10.2 nm. The photodegradation activities of this mesoporous TiO2 on both RhB and phenol solutions are higher than those of P25. Moreover, this as-prepared TiO2 exhibits photodegradation preference on RhB in the RhB-phenol mixture solution.

  1. Chiropractic physicians: toward a select conceptual understanding of bureaucratic structures and functions in the health care institution.

    Science.gov (United States)

    Fredericks, Marcel; Kondellas, Bill; Hang, Lam; Fredericks, Janet; Ross, Michael Wv

    2011-12-01

    The purpose of this article is to present select concepts and theories of bureaucratic structures and functions so that chiropractic physicians and other health care professionals can use them in their respective practices. The society-culture-personality model can be applied as an organizational instrument for assisting chiropractors in the diagnosis and treatment of their patients irrespective of locality. Society-culture-personality and social meaningful interaction are examined in relationship to the structural and functional aspects of bureaucracy within the health care institution of a society. Implicit in the examination of the health care bureaucratic structures and functions of a society is the focus that chiropractic physicians and chiropractic students learn how to integrate, synthesize, and actualize values and virtues such as empathy, integrity, excellence, diversity, compassion, caring, and understanding with a deep commitment to self-reflection. It is essential that future and current chiropractic physicians be aware of the structural and functional aspects of an organization so that chiropractic and other health care professionals are able to deliver care that involves the ingredients of quality, affordability, availability, accessibility, and continuity for their patients.

  2. Chiropractic physicians: toward a select conceptual understanding of bureaucratic structures and functions in the health care institution

    Science.gov (United States)

    Fredericks, Marcel; Kondellas, Bill; Hang, Lam; Fredericks, Janet; Ross, Michael WV

    2011-01-01

    Objective The purpose of this article is to present select concepts and theories of bureaucratic structures and functions so that chiropractic physicians and other health care professionals can use them in their respective practices. The society-culture-personality model can be applied as an organizational instrument for assisting chiropractors in the diagnosis and treatment of their patients irrespective of locality. Discussion Society-culture-personality and social meaningful interaction are examined in relationship to the structural and functional aspects of bureaucracy within the health care institution of a society. Implicit in the examination of the health care bureaucratic structures and functions of a society is the focus that chiropractic physicians and chiropractic students learn how to integrate, synthesize, and actualize values and virtues such as empathy, integrity, excellence, diversity, compassion, caring, and understanding with a deep commitment to self-reflection. Conclusion It is essential that future and current chiropractic physicians be aware of the structural and functional aspects of an organization so that chiropractic and other health care professionals are able to deliver care that involves the ingredients of quality, affordability, availability, accessibility, and continuity for their patients. PMID:22693481

  3. Adaptability and selectivity of human peroxisome proliferator-activated receptor (PPAR) pan agonists revealed from crystal structures

    International Nuclear Information System (INIS)

    Oyama, Takuji; Toyota, Kenji; Waku, Tsuyoshi; Hirakawa, Yuko; Nagasawa, Naoko; Kasuga, Jun-ichi; Hashimoto, Yuichi; Miyachi, Hiroyuki; Morikawa, Kosuke

    2009-01-01

    The structures of the ligand-binding domains (LBDs) of human peroxisome proliferator-activated receptors (PPARα, PPARγ and PPARδ) in complexes with a pan agonist, an α/δ dual agonist and a PPARδ-specific agonist were determined. The results explain how each ligand is recognized by the PPAR LBDs at an atomic level. Peroxisome proliferator-activated receptors (PPARs) belong to the nuclear hormone receptor family, which is defined as transcriptional factors that are activated by the binding of ligands to their ligand-binding domains (LBDs). Although the three PPAR subtypes display different tissue distribution patterns and distinct pharmacological profiles, they all are essentially related to fatty-acid and glucose metabolism. Since the PPARs share similar three-dimensional structures within the LBDs, synthetic ligands which simultaneously activate two or all of the PPARs could be potent candidates in terms of drugs for the treatment of abnormal metabolic homeostasis. The structures of several PPAR LBDs were determined in complex with synthetic ligands, derivatives of 3-(4-alkoxyphenyl)propanoic acid, which exhibit unique agonistic activities. The PPARα and PPARγ LBDs were complexed with the same pan agonist, TIPP-703, which activates all three PPARs and their crystal structures were determined. The two LBD–ligand complex structures revealed how the pan agonist is adapted to the similar, but significantly different, ligand-binding pockets of the PPARs. The structures of the PPARδ LBD in complex with an α/δ-selective ligand, TIPP-401, and with a related δ-specific ligand, TIPP-204, were also determined. The comparison between the two PPARδ complexes revealed how each ligand exhibits either a ‘dual selective’ or ‘single specific’ binding mode

  4. ATLASGAL-selected massive clumps in the inner Galaxy. V. Temperature structure and evolution

    Science.gov (United States)

    Giannetti, A.; Leurini, S.; Wyrowski, F.; Urquhart, J.; Csengeri, T.; Menten, K. M.; König, C.; Güsten, R.

    2017-07-01

    Context. Observational identification of a solid evolutionary sequence for high-mass star-forming regions is still missing. Spectroscopic observations give the opportunity to test possible schemes and connect the phases identified to physical processes. Aims: We aim to use the progressive heating of the gas caused by the feedback of high-mass young stellar objects to prove the statistical validity of the most common schemes used to observationally define an evolutionary sequence for high-mass clumps, and characterise the sensitivity of different tracers to this process. Methods: From the spectroscopic follow-ups carried out towards submillimeter continuum (dust) emission-selected massive clumps (the ATLASGAL TOP100 sample) with the IRAM 30 m, Mopra, and APEX telescopes between 84 GHz and 365 GHz, we selected several multiplets of CH3CN, CH3CCH, and CH3OH emission lines to derive and compare the physical properties of the gas in the clumps along the evolutionary sequence, fitting simultaneously the large number of lines that these molecules have in the observed band. Our findings are compared with results obtained from optically thin CO isotopologues, dust, and ammonia from previous studies on the same sample. Results: The chemical properties of each species have a major role on the measured physical properties. Low temperatures are traced by ammonia, methanol, and CO (in the early phases), the warm and dense envelope can be probed with CH3CN, CH3CCH, and, in evolved sources where CO is abundant in the gas phase, via its optically thin isotopologues. CH3OH and CH3CN are also abundant in the hot cores, and we suggest that their high-excitation transitions are good tools to study the kinematics in the hot gas associated with the inner envelope surrounding the young stellar objects that these clumps are hosting. All tracers show, to different degrees according to their properties, progressive warming with evolution. The relation between gas temperature and the

  5. The monoamine oxidase inhibition properties of selected structural analogues of methylene blue

    Energy Technology Data Exchange (ETDEWEB)

    Delport, Anzelle [Pharmaceutical Chemistry, School of Pharmacy, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa); Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa); Harvey, Brian H. [Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa); Pharmacology, School of Pharmacy, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa); Petzer, Anél [Pharmaceutical Chemistry, School of Pharmacy, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa); Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa); Petzer, Jacobus P., E-mail: jacques.petzer@nwu.ac.za [Pharmaceutical Chemistry, School of Pharmacy, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa); Centre of Excellence for Pharmaceutical Sciences, North-West University, Private Bag X6001, Potchefstroom 2520 (South Africa)

    2017-06-15

    The thionine dye, methylene blue (MB), is a potent inhibitor of monoamine oxidase (MAO) A, a property that may, at least in part, mediate its antidepressant effects in humans and animals. The central inhibition of MAO-A by MB has also been linked to serotonin toxicity (ST) which may arise when MB is used in combination with serotonergic drugs. Structural analogues and the principal metabolite of MB, azure B, have also been reported to inhibit the MAO enzymes, with all compounds exhibiting specificity for the MAO-A isoform. To expand on the structure-activity relationships (SARs) of MAO inhibition by MB analogues, the present study investigates the human MAO inhibition properties of five MB analogues: neutral red, Nile blue, new methylene blue, cresyl violet and 1,9-dimethyl methylene blue. Similar to MB, these analogues also are specific MAO-A inhibitors with cresyl violet (IC{sub 50} = 0.0037 μM), Nile blue (IC{sub 50} = 0.0077 μM) and 1,9-dimethyl methylene blue (IC{sub 50} = 0.018 μM) exhibiting higher potency inhibition compared to MB (IC{sub 50} = 0.07 μM). Nile blue also represents a potent MAO-B inhibitor with an IC{sub 50} value of 0.012 μM. From the results it may be concluded that non-thionine MB analogues (e.g. cresyl violet and Nile blue) also may exhibit potent MAO inhibition, a property which should be considered when using these compounds in pharmacological studies. Benzophenoxazines such as cresyl violet and Nile blue are, similar to phenothiazines (e.g. MB), representative of high potency MAO-A inhibitors with a potential risk of ST. - Highlights: • MB analogues, cresyl violet and Nile blue, are high potency MAO-A inhibitors. • Nile blue also represents a potent MAO-B inhibitor. • Potent MAO-A inhibition should alert to potential serotonin toxicity.

  6. Structure-activity relationships for serotonin transporter and dopamine receptor selectivity.

    Science.gov (United States)

    Agatonovic-Kustrin, Snezana; Davies, Paul; Turner, Joseph V

    2009-05-01

    Antipsychotic medications have a diverse pharmacology with affinity for serotonergic, dopaminergic, adrenergic, histaminergic and cholinergic receptors. Their clinical use now also includes the treatment of mood disorders, thought to be mediated by serotonergic receptor activity. The aim of our study was to characterise the molecular properties of antipsychotic agents, and to develop a model that would indicate molecular specificity for the dopamine (D(2)) receptor and the serotonin (5-HT) transporter. Back-propagation artificial neural networks (ANNs) were trained on a dataset of 47 ligands categorically assigned antidepressant or antipsychotic utility. The structure of each compound was encoded with 63 calculated molecular descriptors. ANN parameters including hidden neurons and input descriptors were optimised based on sensitivity analyses, with optimum models containing between four and 14 descriptors. Predicted binding preferences were in excellent agreement with clinical antipsychotic or antidepressant utility. Validated models were further tested by use of an external prediction set of five drugs with unknown mechanism of action. The SAR models developed revealed the importance of simple molecular characteristics for differential binding to the D(2) receptor and the 5-HT transporter. These included molecular size and shape, solubility parameters, hydrogen donating potential, electrostatic parameters, stereochemistry and presence of nitrogen. The developed models and techniques employed are expected to be useful in the rational design of future therapeutic agents.

  7. Structural Analysis of the Selected Products From the Suspension Furnace Produced in the Internal Recycling

    Directory of Open Access Journals (Sweden)

    Bydałek A. W.

    2017-06-01

    Full Text Available There are presents the internal recycling in anode furnace, in addition to mainly blister copper and converter copper. During the process there arise the two types of semi-finished products intended for further pyro metallurgical processing: anode copper and anode slag. The stream of liquid blister copper enters into the anode furnace treatment, in which the losses are recovered, e.g. copper, resulting from oxidation and reduction of sulfides, oxides and the oxidation of metallic compounds of lead, zinc and iron. In the liquid phase there are still gaseous states, which gives the inverse relationship relating to the solid phase, wherein the gases found an outlet in waste gas or steam. The results of chemical analysis apparently differ from each other, because crystallite placement, the matrix structure and the presence of other phases and earth elements are not compared, which can be regained in the process of electrorefining. One should not interpret negatively smaller proportion of copper in the alloy, since during the later part of the production more elements can be obtained, for example from sludge, such as platinum group metals and lanthanides. According to the research the quality of blister copper, to a large extent, present in the alloy phase to many other elements, which can be recovered.

  8. Selective adsorption of a supramolecular structure on flat and stepped gold surfaces

    Science.gov (United States)

    Peköz, Rengin; Donadio, Davide

    2018-04-01

    Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-index vicinal surfaces remain challenging, as they may induce complex adsorbate structures. The adsorption of 2,6-dibromoanthraquinone (2,6-DBAQ) on flat and stepped gold surfaces is studied by means of van der Waals corrected density functional theory. Equilibrium geometries and corresponding adsorption energies are systematically investigated for various different adsorption configurations. It is shown that bridge sites and step edges are the preferred adsorption sites for single molecules on flat and stepped surfaces, respectively. The role of van der Waals interactions, halogen bonds and hydrogen bonds are explored for a monolayer coverage of 2,6-DBAQ molecules, revealing that molecular flexibility and intermolecular interactions stabilize two-dimensional networks on both flat and stepped surfaces. Our results provide a rationale for experimental observation of molecular carpeting on high-index vicinal surfaces of transition metals.

  9. Degree of contribution (DoC) feature selection algorithm for structural brain MRI volumetric features in depression detection.

    Science.gov (United States)

    Kipli, Kuryati; Kouzani, Abbas Z

    2015-07-01

    Accurate detection of depression at an individual level using structural magnetic resonance imaging (sMRI) remains a challenge. Brain volumetric changes at a structural level appear to have importance in depression biomarkers studies. An automated algorithm is developed to select brain sMRI volumetric features for the detection of depression. A feature selection (FS) algorithm called degree of contribution (DoC) is developed for selection of sMRI volumetric features. This algorithm uses an ensemble approach to determine the degree of contribution in detection of major depressive disorder. The DoC is the score of feature importance used for feature ranking. The algorithm involves four stages: feature ranking, subset generation, subset evaluation, and DoC analysis. The performance of DoC is evaluated on the Duke University Multi-site Imaging Research in the Analysis of Depression sMRI dataset. The dataset consists of 115 brain sMRI scans of 88 healthy controls and 27 depressed subjects. Forty-four sMRI volumetric features are used in the evaluation. The DoC score of forty-four features was determined as the accuracy threshold (Acc_Thresh) was varied. The DoC performance was compared with that of four existing FS algorithms. At all defined Acc_Threshs, DoC outperformed the four examined FS algorithms for the average classification score and the maximum classification score. DoC has a good ability to generate reduced-size subsets of important features that could yield high classification accuracy. Based on the DoC score, the most discriminant volumetric features are those from the left-brain region.

  10. Selective silicification of Thalassinoides and other biogenic structures in marine platform limestones and hardground (Lower Albian, Sonabia, Cantabria

    Directory of Open Access Journals (Sweden)

    M. A. Bustillo

    2017-06-01

    Full Text Available In this work different types of chert from the Oriñón Limestone Formation (upper Aptian-lower Albian are studied. This formation outcrops in the eastern coast of Cantabria (Liendo-Castro Urdiales area and includes outstanding and abundant cherty nodules, lenticular layers and crusts. The host rock is mainly a biocalcarenite (wackestone/packstone of pellets, echinoids fragments, oysters, foraminifers and calcareous or calcified siliceous sponge spicules. The Oriñón Limestone Formation was deposited in a marine open-shelf environment and preserves a hardground of regional extent with particular chert crusts. The silica source is associated to the dissolution of siliceous sponge spicules or to their calcification. Most of the chert is constituted by mosaics of micro-cryptocrystalline quartz and calcedonite, and it is generated by the selective silicification of biogenic structures, mainly dwelling trace fossils (Thalassinoides isp. because of the higher amount of organic matter and the higher porosity and permeability of the burrow infill. In the hardground, selective silicification affects body fossils such as belemnites, oysters and echinoids, and trace fossils (feeding burrows and borings where in addition cherts is accumulated as an indeterminate crust. The silicification of the biogenic structures firstly occurred in form of opaline phases during the early diagenesis while the oxidation of the organic matter was active. Thus, Thalassinoides trace fossils affected by silicification preserve filaments and cocoids that might have had a microbial origin. Neoformation of dolomite and calcite occur only within the Thalassinoides trace fossils which indicates that diagenetic processes taking place within these burrows differed from those affecting the host rock and other biogenic structures. Dwelling trace fossils would have supposed a close micro-environment where the oxidation conditions changed from high to low rate.

  11. Structural and biochemical studies of a fluoroacetyl-CoA-specific thioesterase reveal a molecular basis for fluorine selectivity.

    Science.gov (United States)

    Weeks, Amy M; Coyle, Scott M; Jinek, Martin; Doudna, Jennifer A; Chang, Michelle C Y

    2010-11-02

    We have initiated a broad-based program aimed at understanding the molecular basis of fluorine specificity in enzymatic systems, and in this context, we report crystallographic and biochemical studies on a fluoroacetyl-coenzyme A (CoA) specific thioesterase (FlK) from Streptomyces cattleya. Our data establish that FlK is competent to protect its host from fluoroacetate toxicity in vivo and demonstrate a 10(6)-fold discrimination between fluoroacetyl-CoA (k(cat)/K(M) = 5 × 10⁷ M⁻¹ s⁻¹) and acetyl-CoA (k(cat)/K(M) = 30 M⁻¹ s⁻¹) based on a single fluorine substitution that originates from differences in both substrate reactivity and binding. We show that Thr 42, Glu 50, and His 76 are key catalytic residues and identify several factors that influence substrate selectivity. We propose that FlK minimizes interaction with the thioester carbonyl, leading to selection against acetyl-CoA binding that can be recovered in part by new C═O interactions in the T42S and T42C mutants. We hypothesize that the loss of these interactions is compensated by the entropic driving force for fluorinated substrate binding in a hydrophobic binding pocket created by a lid structure, containing Val 23, Leu 26, Phe 33, and Phe 36, that is not found in other structurally characterized members of this superfamily. We further suggest that water plays a critical role in fluorine specificity based on biochemical and structural studies focused on the unique Phe 36 "gate" residue, which functions to exclude water from the active site. Taken together, the findings from these studies offer molecular insights into organofluorine recognition and design of fluorine-specific enzymes.

  12. Selective extraction of americium(III) over europium(III) ions with pyridylpyrazole ligands. Structure-property relationships

    Energy Technology Data Exchange (ETDEWEB)

    Su, Dongping; Liu, Ying; Li, Shimeng; Ding, Songdong; Jin, Yongdong; Wang, Zhipeng; Hu, Xiaoyang; Zhang, Lirong [Department of chemistry, Sichuan University, Chengdu (China)

    2017-01-18

    To clarify the structure-property relationships of pyridylpyrazole ligands and provide guidance for the design of new and more efficient ligands for the selective extraction of actinides over lanthanides, a series of alkyl-substituted pyridylpyrazole ligands with different branched chains at different positions of the pyrazole ring were synthesized. Extraction experiments showed that the pyridylpyrazole ligands exhibited good selective extraction abilities for Am{sup III} ions, and the steric effects of the branched chain had a significant impact on the distribution ratios of Am{sup III} and Eu{sup III} ions as well as the separation factor. Moreover, both slope analyses and UV/Vis spectrometry titrations indicated the formation of a 1:1 complex of 2-(1-octyl-1H-pyrazol-3-yl)pyridine (C8-PypzH) with Eu{sup III} ions. The stability constant (log K) for this complex obtained from the UV/Vis titration was 4.45 ± 0.04. Single crystals of the complexes of 3-(2-pyridyl)pyrazole (PypzH) with Eu(NO{sub 3}){sub 3} and Sm(NO{sub 3}){sub 3} were obtained; PypzH acts as a bidentate ligand in the crystal structures, and the N atom with a bound H atom did not participate in the coordination. In general, this study revealed some interesting findings on the effects of the alkyl-chain structure and the special complexation between pyridylpyrazole ligands and Ln{sup III} ions. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  13. Simulation modeling to understand how selective foraging by beaver can drive the structure and function of a willow community

    Science.gov (United States)

    Peinetti, H.R.; Baker, B.W.; Coughenour, M.B.

    2009-01-01

    Beaver-willow (Castor-Salix) communities are a unique and vital component of healthy wetlands throughout the Holarctic region. Beaver selectively forage willow to provide fresh food, stored winter food, and construction material. The effects of this complex foraging behavior on the structure and function of willow communities is poorly understood. Simulation modeling may help ecologists understand these complex interactions. In this study, a modified version of the SAVANNA ecosystem model was developed to better understand how beaver foraging affects the structure and function of a willow community in a simulated riparian ecosystem in Rocky Mountain National Park, Colorado (RMNP). The model represents willow in terms of plant and stem dynamics and beaver foraging in terms of the quantity and quality of stems cut to meet the energetic and life history requirements of beaver. Given a site where all stems were equally available, the model suggested a simulated beaver family of 2 adults, 2 yearlings, and 2 kits required a minimum of 4 ha of willow (containing about10 stems m-2) to persist in a steady-state condition. Beaver created a willow community where the annual net primary productivity (ANPP) was 2 times higher and plant architecture was more diverse than the willow community without beaver. Beaver foraging created a plant architecture dominated by medium size willow plants, which likely explains how beaver can increase ANPP. Long-term simulations suggested that woody biomass stabilized at similar values even though availability differed greatly at initial condition. Simulations also suggested that willow ANPP increased across a range of beaver densities until beaver became food limited. Thus, selective foraging by beaver increased productivity, decreased biomass, and increased structural heterogeneity in a simulated willow community.

  14. Off-Gas Treatment: Evaluation of Nano-structured Sorbents for Selective Removal of Contaminants

    Energy Technology Data Exchange (ETDEWEB)

    Utgikar, Vivek; Aston, D. Eric; Sabharwall, Piyush

    2018-03-30

    Reprocessing of used nuclear fuel (UNF) is expected to play an important role for sustainable development of nuclear energy by increasing the energy extracted from the fuel and reducing the generation of the high level waste (HLW). However, aqueous reprocessing of UNF is accompanied by emission of off-gas streams containing radioactive nuclides including iodine, krypton, xenon, carbon, and tritium. Volatile iodine (129I), and krypton (85Kr) are long lived isotopes which have adverse effects on the environment as well as human health. Development of methods for the capture and long-term storage of radioactive gases is of crucial importance in order to manage their emissions that are anticipated to increase significantly with the growth of nuclear energy. For more than 70 years, porous solid sorbents have been in the forefront of radioactive contaminant removal due to promising results and their advantages such as high removal efficiency, low maintenance cost, simple equipment design and operation over other techniques. The research conducted in this project has focused on development of a novel nanostructured sorbent and its application for the capture of the above two contaminants of interest. Nanostructured carbon polyhedrons supported on Engelhard Titanosilicate-10 sorbent was synthesized using hydrothermal methods and subjected to structural and compositional characterization using various techniques including electron microscopy, Raman, x-ray diffraction and BET surface area analysis. Dynamic sorption experiments conducted using a flow-through column setup yielded information on the thermodynamics and kinetics of sorption in single-contaminant and multi-contaminant streams. Parameters varied in the study included carbon loading, temperature, contact time, contaminant concentration and humidity. The behavior of the system was modeled using models available in literature as well as development of a mass-transfer model from fundamental principles. Experimental

  15. Population structure of Atlantic Mackerel inferred from RAD-seq derived SNP markers: effects of sequence clustering parameters and hierarchical SNP selection

    KAUST Repository

    Rodrí guez-Ezpeleta, Naiara; Bradbury, Ian R.; Mendibil, Iñ aki; Á lvarez, Paula; Cotano, Unai; Irigoien, Xabier

    2016-01-01

    : the maximum number of mismatches allowed to merge reads into a locus and the relatedness of the individuals used for genotype calling and SNP selection. Our study resolves the population structure of the Atlantic mackerel, but, most importantly, provides

  16. Computational Study of the Effect of Confinement within Microporous Structures on the Activity and Selectivity of Metallocene Catalysts for Ethylene Oligomerization

    KAUST Repository

    Toulhoat, Hervé; Lontsi Fomena, Mireille; de Bruin, Theodorus

    2011-01-01

    The effect of confinement within some zeolitic structures on the activity and selectivity of metallocene catalysts for the ethylene oligomerization has been investigated using grand canonical Monte Carlo simulations (GCMC). The following zeolite

  17. Structural Evolution under Reaction Conditions of Supported (NH43HPMo11VO40 Catalysts for the Selective Oxidation of Isobutane

    Directory of Open Access Journals (Sweden)

    Fangli Jing

    2015-03-01

    Full Text Available When using heteropolycompounds in the selective oxidation of isobutane to methacrolein and methacrylic acid, both the keeping of the primary structure (Keggin units and the presence of acidic sites are necessary to obtain the desired products. The structural evolution of supported (NH43HPMo11VO40 (APMV catalysts under preliminary thermal oxidizing and reducing treatments was investigated. Various techniques, such as TGA/DTG (Thermo-Gravimetric Analysis/Derivative Thermo-Gravimetry, H2-TPR (Temperature Programed Reduction, in situ XRD (X-Ray Diffraction and XPS (X-ray Photoelectron Spectroscopy, were applied. It was clearly evidenced that the thermal stability and the reducibility of the Keggin units are improved by supporting 40% APMV active phase on Cs3PMo12O40 (CPM. The partial degradation of APMV takes place depending on temperature and reaction conditions. The decomposition of ammonium cations (releasing NH3 leads to the formation of vacancies favoring cationic exchanges between vanadium coming from the active phase and cesium coming from the support. In addition, the vanadium expelled from the Keggin structure is further reduced to V4+, species, which contributes (with Mo5+ to activate isobutane. The increase in reducibility of the supported catalyst is assumed to improve the catalytic performance in comparison with those of unsupported APMV.

  18. Kappa-receptor selective binding of opioid ligands with a heterocyclic bicyclo[3.3.1]nonan-9-one structure.

    Science.gov (United States)

    Benyhe, S; Márki, A; Nachtsheim, Corina; Holzgrabe, Ulrike; Borsodi, Anna

    2003-01-01

    Previous pharmacological results have suggested that members of the heterocyclic bicyclo[3.3.1]nonan-9-one-like compounds are potent kappa-opioid receptor specific agonists. One lead molecule of this series. called compound 1 (dimethyl 7-methyl-2,4-di-2-pyridyl-3.7-diazabicyclo[3.3.1]nonan-9-one-1,5-dicarboxylate) exhibited high affinity for [3H]ethylketocyclazocine and [3H]U-69.593 binding sites in guinea pig cerebellar membranes which known to be a good source for kappa1 receptors. It was shown by molecular modelling that heterocyclic bicyclo[3.3.1]nonan-9-ones fit very well with the structure of ketazocine, a prototypic kappa-selective benzomorphan compound; when compared to the arylacetamide structure of U-69.593, a specific kappa1-receptor agonist, a similar geometry was found with a slightly different distribution of the charges. It is postulated, that the essential structural skeleton involved in the opioid activity is an aryl-propyl-amine element distributed along the N7-C6-C5-C4-aryl bonds.

  19. A New Variable Selection Method Based on Mutual Information Maximization by Replacing Collinear Variables for Nonlinear Quantitative Structure-Property Relationship Models

    Energy Technology Data Exchange (ETDEWEB)

    Ghasemi, Jahan B.; Zolfonoun, Ehsan [Toosi University of Technology, Tehran (Korea, Republic of)

    2012-05-15

    Selection of the most informative molecular descriptors from the original data set is a key step for development of quantitative structure activity/property relationship models. Recently, mutual information (MI) has gained increasing attention in feature selection problems. This paper presents an effective mutual information-based feature selection approach, named mutual information maximization by replacing collinear variables (MIMRCV), for nonlinear quantitative structure-property relationship models. The proposed variable selection method was applied to three different QSPR datasets, soil degradation half-life of 47 organophosphorus pesticides, GC-MS retention times of 85 volatile organic compounds, and water-to-micellar cetyltrimethylammonium bromide partition coefficients of 62 organic compounds.The obtained results revealed that using MIMRCV as feature selection method improves the predictive quality of the developed models compared to conventional MI based variable selection algorithms.

  20. A New Variable Selection Method Based on Mutual Information Maximization by Replacing Collinear Variables for Nonlinear Quantitative Structure-Property Relationship Models

    International Nuclear Information System (INIS)

    Ghasemi, Jahan B.; Zolfonoun, Ehsan

    2012-01-01

    Selection of the most informative molecular descriptors from the original data set is a key step for development of quantitative structure activity/property relationship models. Recently, mutual information (MI) has gained increasing attention in feature selection problems. This paper presents an effective mutual information-based feature selection approach, named mutual information maximization by replacing collinear variables (MIMRCV), for nonlinear quantitative structure-property relationship models. The proposed variable selection method was applied to three different QSPR datasets, soil degradation half-life of 47 organophosphorus pesticides, GC-MS retention times of 85 volatile organic compounds, and water-to-micellar cetyltrimethylammonium bromide partition coefficients of 62 organic compounds.The obtained results revealed that using MIMRCV as feature selection method improves the predictive quality of the developed models compared to conventional MI based variable selection algorithms