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Sample records for low-resolution structural studies

  1. Tertiary structure of myohemerythrin at low resolution.

    PubMed Central

    Hendrickson, W A; Klippenstein, G L; Ward, K B

    1975-01-01

    X-ray diffraction studies have produced a low resolution image and also located the iron atoms of a monomeric hemerythrin from muscles of a sipunculan worm. These results reveal the course of the polypeptide chain and some details of the active center. Images PMID:1056020

  2. X-ray structure determination at low resolution

    SciTech Connect

    Brunger, Axel T.; DeLaBarre, Byron; Davies, Jason M.; Weis, William I.

    2009-02-01

    Refinement is meaningful even at 4 Å or lower, but with present methodologies it should start from high-resolution crystal structures whenever possible. As an example of structure determination in the 3.5–4.5 Å resolution range, crystal structures of the ATPase p97/VCP, consisting of an N-terminal domain followed by a tandem pair of ATPase domains (D1 and D2), are discussed. The structures were originally solved by molecular replacement with the high-resolution structure of the N-D1 fragment of p97/VCP, whereas the D2 domain was manually built using its homology to the D1 domain as a guide. The structure of the D2 domain alone was subsequently solved at 3 Å resolution. The refined model of D2 and the high-resolution structure of the N-D1 fragment were then used as starting models for re-refinement against the low-resolution diffraction data for full-length p97. The re-refined full-length models showed significant improvement in both secondary structure and R values. The free R values dropped by as much as 5% compared with the original structure refinements, indicating that refinement is meaningful at low resolution and that there is information in the diffraction data even at ∼4 Å resolution that objectively assesses the quality of the model. It is concluded that de novo model building is problematic at low resolution and refinement should start from high-resolution crystal structures whenever possible.

  3. Deformable complex network for refining low-resolution X-ray structures

    SciTech Connect

    Zhang, Chong; Wang, Qinghua; Ma, Jianpeng

    2015-10-27

    A new refinement algorithm called the deformable complex network that combines a novel angular network-based restraint with a deformable elastic network model in the target function has been developed to aid in structural refinement in macromolecular X-ray crystallography. In macromolecular X-ray crystallography, building more accurate atomic models based on lower resolution experimental diffraction data remains a great challenge. Previous studies have used a deformable elastic network (DEN) model to aid in low-resolution structural refinement. In this study, the development of a new refinement algorithm called the deformable complex network (DCN) is reported that combines a novel angular network-based restraint with the DEN model in the target function. Testing of DCN on a wide range of low-resolution structures demonstrated that it constantly leads to significantly improved structural models as judged by multiple refinement criteria, thus representing a new effective refinement tool for low-resolution structural determination.

  4. Re-evaluation of low-resolution crystal structures via interactive molecular-dynamics flexible fitting (iMDFF): a case study in complement C4.

    PubMed

    Croll, Tristan Ian; Andersen, Gregers Rom

    2016-09-01

    While the rapid proliferation of high-resolution structures in the Protein Data Bank provides a rich set of templates for starting models, it remains the case that a great many structures both past and present are built at least in part by hand-threading through low-resolution and/or weak electron density. With current model-building tools this task can be challenging, and the de facto standard for acceptable error rates (in the form of atomic clashes and unfavourable backbone and side-chain conformations) in structures based on data with dmax not exceeding 3.5 Å reflects this. When combined with other factors such as model bias, these residual errors can conspire to make more serious errors in the protein fold difficult or impossible to detect. The three recently published 3.6-4.2 Å resolution structures of complement C4 (PDB entries 4fxg, 4fxk and 4xam) rank in the top quartile of structures of comparable resolution both in terms of Rfree and MolProbity score, yet, as shown here, contain register errors in six β-strands. By applying a molecular-dynamics force field that explicitly models interatomic forces and hence excludes most physically impossible conformations, the recently developed interactive molecular-dynamics flexible fitting (iMDFF) approach significantly reduces the complexity of the conformational space to be searched during manual rebuilding. This substantially improves the rate of detection and correction of register errors, and allows user-guided model building in maps with a resolution lower than 3.5 Å to converge to solutions with a stereochemical quality comparable to atomic resolution structures. Here, iMDFF has been used to individually correct and re-refine these three structures to MolProbity scores of <1.7, and strategies for working with such challenging data sets are suggested. Notably, the improved model allowed the resolution for complement C4b to be extended from 4.2 to 3.5 Å as demonstrated by paired refinement. PMID

  5. Can the low-resolution structures of photointermediates of bacteriorhodopsin explain their crystal structures?

    PubMed

    Kamikubo, Hironari; Kataoka, Mikio

    2005-03-01

    To understand the molecular mechanism of light-driven proton pumps, the structures of the photointermediates of bacteriorhodopsin have been intensively investigated. Low-resolution diffraction techniques have demonstrated substantial conformational changes at the helix level in the M and N intermediates, between which there are noticeable differences. The intermediate structures at atomic resolution have also been solved by x-ray crystallography. Although the crystal structures have demonstrated local structural changes, such as hydrogen bond network rearrangements including water molecules, the large conformational changes at the helix level are not necessarily observed. Furthermore, the two reported crystal structures of an intermediate accumulated using a common method were distinct. To reconcile these apparent discrepancies, low-resolution projection maps were calculated from the crystal structures and compared to the low-resolution intermediate structures obtained using native membranes. The crystal structures can be categorized into three groups, which qualitatively correspond to the low-resolution structures of the M1-type, M2-type, and N-type determined in the native membrane. Based on these results, we conclude that at least three types of intermediate structures play a role during the photocycle. PMID:15596495

  6. Low-Resolution Structure of Vaccinia Virus DNA Replication Machinery

    PubMed Central

    Sèle, Céleste; Gabel, Frank; Gutsche, Irina; Ivanov, Ivan; Burmeister, Wim P.

    2013-01-01

    Smallpox caused by the poxvirus variola virus is a highly lethal disease that marked human history and was eradicated in 1979 thanks to a worldwide mass vaccination campaign. This virus remains a significant threat for public health due to its potential use as a bioterrorism agent and requires further development of antiviral drugs. The viral genome replication machinery appears to be an ideal target, although very little is known about its structure. Vaccinia virus is the prototypic virus of the Orthopoxvirus genus and shares more than 97% amino acid sequence identity with variola virus. Here we studied four essential viral proteins of the replication machinery: the DNA polymerase E9, the processivity factor A20, the uracil-DNA glycosylase D4, and the helicase-primase D5. We present the recombinant expression and biochemical and biophysical characterizations of these proteins and the complexes they form. We show that the A20D4 polymerase cofactor binds to E9 with high affinity, leading to the formation of the A20D4E9 holoenzyme. Small-angle X-ray scattering yielded envelopes for E9, A20D4, and A20D4E9. They showed the elongated shape of the A20D4 cofactor, leading to a 150-Å separation between the polymerase active site of E9 and the DNA-binding site of D4. Electron microscopy showed a 6-fold rotational symmetry of the helicase-primase D5, as observed for other SF3 helicases. These results favor a rolling-circle mechanism of vaccinia virus genome replication similar to the one suggested for tailed bacteriophages. PMID:23175373

  7. xMDFF: molecular dynamics flexible fitting of low-resolution X-ray structures

    SciTech Connect

    McGreevy, Ryan; Singharoy, Abhishek; Li, Qufei; Zhang, Jingfen; Xu, Dong; Perozo, Eduardo; Schulten, Klaus

    2014-09-01

    A new real-space refinement method for low-resolution X-ray crystallography is presented. The method is based on the molecular dynamics flexible fitting protocol targeted at addressing large-scale deformations of the search model to achieve refinement with minimal manual intervention. An explanation of the method is provided, augmented by results from the refinement of both synthetic and experimental low-resolution data, including an independent electrophysiological verification of the xMDFF-refined crystal structure of a voltage-sensor protein. X-ray crystallography remains the most dominant method for solving atomic structures. However, for relatively large systems, the availability of only medium-to-low-resolution diffraction data often limits the determination of all-atom details. A new molecular dynamics flexible fitting (MDFF)-based approach, xMDFF, for determining structures from such low-resolution crystallographic data is reported. xMDFF employs a real-space refinement scheme that flexibly fits atomic models into an iteratively updating electron-density map. It addresses significant large-scale deformations of the initial model to fit the low-resolution density, as tested with synthetic low-resolution maps of d-ribose-binding protein. xMDFF has been successfully applied to re-refine six low-resolution protein structures of varying sizes that had already been submitted to the Protein Data Bank. Finally, via systematic refinement of a series of data from 3.6 to 7 Å resolution, xMDFF refinements together with electrophysiology experiments were used to validate the first all-atom structure of the voltage-sensing protein Ci-VSP.

  8. xMDFF: molecular dynamics flexible fitting of low-resolution X-ray structures

    PubMed Central

    McGreevy, Ryan; Singharoy, Abhishek; Li, Qufei; Zhang, Jingfen; Xu, Dong; Perozo, Eduardo; Schulten, Klaus

    2014-01-01

    X-ray crystallography remains the most dominant method for solving atomic structures. However, for relatively large systems, the availability of only medium-to-low-resolution diffraction data often limits the determination of all-atom details. A new molecular dynamics flexible fitting (MDFF)-based approach, xMDFF, for determining structures from such low-resolution crystallographic data is reported. xMDFF employs a real-space refinement scheme that flexibly fits atomic models into an iteratively updating electron-density map. It addresses significant large-scale deformations of the initial model to fit the low-resolution density, as tested with synthetic low-resolution maps of d-ribose-binding protein. xMDFF has been successfully applied to re-refine six low-resolution protein structures of varying sizes that had already been submitted to the Protein Data Bank. Finally, via systematic refinement of a series of data from 3.6 to 7 Å resolution, xMDFF refinements together with electro­physiology experiments were used to validate the first all-atom structure of the voltage-sensing protein Ci-VSP. PMID:25195748

  9. DETERMINING RNA THREE-DIMENSIONAL STRUCTURES USING LOW-RESOLUTION DATA

    PubMed Central

    Parisien, Marc; Major, François

    2012-01-01

    Knowing the 3-D structure of an RNA is fundamental to understand its biological function. Nowadays X-ray crystallography and NMR spectroscopy are systematically applied to newly discovered RNAs. However, the application of these high-resolution techniques is not always possible, and thus scientists must turn to lower resolution alternatives. Here, we introduce a pipeline to systematically generate atomic resolution 3-D structures that are consistent with low-resolution data sets. We compare and evaluate the discriminative power of a number of low-resolution experimental techniques to reproduce the structure of the Escherichia coli tRNAVAL and P4-P6 domain of the Tetrahymena thermophila group I intron. We test single and combinations of the most accessible low-resolution techniques, i.e. hydroxyl radical footprinting (OH), methidiumpropyl-EDTA (MPE), multiplexed hydroxyl radical cleavage (MOHCA), and small-angle X-ray scattering (SAXS). We show that OH-derived constraints are accurate to discriminate structures at the atomic level, whereas EDTA-based constraints apply to global shape determination. We provide a guide for choosing which experimental techniques or combination of thereof is best in which context. The pipeline represents an important step towards high-throughput low-resolution RNA structure determination. PMID:22387042

  10. X-ray structure determination using low-resolution electron microscopy maps for molecular replacement

    SciTech Connect

    Jackson, Ryan N.; McCoy, Airlie J.; Terwilliger, Thomas C.; Read, Randy J.; Wiedenheft, Blake

    2015-07-30

    Structures of multi-subunit macromolecular machines are primarily determined by either electron microscopy (EM) or X-ray crystallography. In many cases, a structure for a complex can be obtained at low resolution (at a coarse level of detail) with EM and at higher resolution (with finer detail) by X-ray crystallography. The integration of these two structural techniques is becoming increasingly important for generating atomic models of macromolecular complexes. A low-resolution EM image can be a powerful tool for obtaining the "phase" information that is missing from an X-ray crystallography experiment, however integration of EM and X-ray diffraction data has been technically challenging. Here we show a step-by-step protocol that explains how low-resolution EM maps can be placed in the crystallographic unit cell by molecular replacement, and how initial phases computed from the placed EM density are extended to high resolution by averaging maps over non-crystallographic symmetry. As the resolution gap between EM and Xray crystallography continues to narrow, the use of EM maps to help with X-ray crystal structure determination, as described in this protocol, will become increasingly effective.

  11. X-ray structure determination using low-resolution electron microscopy maps for molecular replacement

    DOE PAGESBeta

    Jackson, Ryan N.; McCoy, Airlie J.; Terwilliger, Thomas C.; Read, Randy J.; Wiedenheft, Blake

    2015-07-30

    Structures of multi-subunit macromolecular machines are primarily determined by either electron microscopy (EM) or X-ray crystallography. In many cases, a structure for a complex can be obtained at low resolution (at a coarse level of detail) with EM and at higher resolution (with finer detail) by X-ray crystallography. The integration of these two structural techniques is becoming increasingly important for generating atomic models of macromolecular complexes. A low-resolution EM image can be a powerful tool for obtaining the "phase" information that is missing from an X-ray crystallography experiment, however integration of EM and X-ray diffraction data has been technically challenging.more » Here we show a step-by-step protocol that explains how low-resolution EM maps can be placed in the crystallographic unit cell by molecular replacement, and how initial phases computed from the placed EM density are extended to high resolution by averaging maps over non-crystallographic symmetry. As the resolution gap between EM and Xray crystallography continues to narrow, the use of EM maps to help with X-ray crystal structure determination, as described in this protocol, will become increasingly effective.« less

  12. Low-resolution characterization of the 3D structure of the Euglena gracilis photoreceptor

    SciTech Connect

    Barsanti, Laura; Coltelli, Primo; Evangelista, Valtere; Passarelli, Vincenzo; Frassanito, Anna Maria; Vesentini, Nicoletta; Gualtieri, Paolo

    2008-10-24

    This paper deals with the first characterization of the structure of the photoreceptive organelle of the unicellular alga Euglena gracilis (Euglenophyta). This organelle has a three-dimensional organization consisting of up to 50 closely stacked membrane lamellae. Ionically induced unstacking of the photoreceptor lamellae revealed ordered arrays well suited to structural analysis by electron microscopy and image analysis, which ultimately yielded a low-resolution picture of the structure. Each lamella is formed by the photoreceptive membrane protein of the cell assembled within the membrane layer in a hexagonal lattice. The first order diffraction spots in the calculated Fourier transform reveals the presence of 6-fold symmetrized topography (better resolution about 90 A). The 2D and 3D structural data are very similar with those recently published on proteorodopsin, a membrane protein used by marine bacterio-plankton as light-driven proton pump. In our opinion these similarity indicate that a photoreceptive protein belonging to the same superfamily of proteorodopsin could form the Euglena photoreceptor.

  13. Low Resolution Structural Studies Indicate that the Activator of Hsp90 ATPase 1 (Aha1) of Leishmania braziliensis Has an Elongated Shape Which Allows Its Interaction with Both N- and M-Domains of Hsp90

    PubMed Central

    Seraphim, Thiago V.; Alves, Marina M.; Silva, Indjara M.; Gomes, Francisco E. R.; Silva, Kelly P.; Murta, Silvane M. F.; Barbosa, Leandro R. S.; Borges, Júlio C.

    2013-01-01

    The Hsp90 molecular chaperone is essential for protein homeostasis and in the maturation of proteins involved with cell-cycle control. The low ATPase activity of Hsp90 is critical to drive its functional cycle, which is dependent on the Hsp90 cochaperones. The Activator of Hsp90 ATPase-1 (Aha1) is a protein formed by two domains, N- and C-terminal, that stimulates the Hsp90 ATPase activity by several folds. Although the relevance of Aha1 for Hsp90 functions has been proved, as well as its involvement in the desensitization to inhibitors of the Hsp90, the knowledge on its overall structure and behavior in solution is limited. In this work we present the functional and structural characterization of Leishmania braziliensis Aha1 (LbAha1). This protozoan is the causative agent of cutaneous and mucocutaneous leishmaniasis, a neglected disease. The recombinant LbAha1 behaves as an elongated monomer and is organized into two folded domains interconnected by a flexible linker. Functional experiments showed that LbAha1 interacts with L. braziliensis Hsp90 (LbHsp90) with micromolar dissociation constant in a stoichiometry of 2 LbAha1 to 1 LbHsp90 dimer and stimulates 10-fold the LbHsp90 ATPase activity showing positive cooperativity. Furthermore, the LbHsp90::LbAha1 complex is directed by enthalphy and opposed by entropy, probably due to the spatial freedom restrictions imposed by the proteins’ interactions. Small-angle X-ray scattering data allowed the reconstruction of low resolution models and rigid body simulations of LbAha1, indicating its mode of action on LbHsp90. Western blot experiments allowed Aha1 identification (as well as Hsp90) in three Leishmania species at two temperatures, suggesting that Aha1 is a cognate protein. All these data shed light on the LbAha1 mechanism of action, showing that it has structural dimensions and flexibility that allow interacting with both N-terminal and middle domains of the LbHsp90. PMID:23826147

  14. Low resolution structural studies indicate that the activator of Hsp90 ATPase 1 (Aha1) of Leishmania braziliensis has an elongated shape which allows its interaction with both N- and M-domains of Hsp90.

    PubMed

    Seraphim, Thiago V; Alves, Marina M; Silva, Indjara M; Gomes, Francisco E R; Silva, Kelly P; Murta, Silvane M F; Barbosa, Leandro R S; Borges, Júlio C

    2013-01-01

    The Hsp90 molecular chaperone is essential for protein homeostasis and in the maturation of proteins involved with cell-cycle control. The low ATPase activity of Hsp90 is critical to drive its functional cycle, which is dependent on the Hsp90 cochaperones. The Activator of Hsp90 ATPase-1 (Aha1) is a protein formed by two domains, N- and C-terminal, that stimulates the Hsp90 ATPase activity by several folds. Although the relevance of Aha1 for Hsp90 functions has been proved, as well as its involvement in the desensitization to inhibitors of the Hsp90, the knowledge on its overall structure and behavior in solution is limited. In this work we present the functional and structural characterization of Leishmania braziliensis Aha1 (LbAha1). This protozoan is the causative agent of cutaneous and mucocutaneous leishmaniasis, a neglected disease. The recombinant LbAha1 behaves as an elongated monomer and is organized into two folded domains interconnected by a flexible linker. Functional experiments showed that LbAha1 interacts with L. braziliensis Hsp90 (LbHsp90) with micromolar dissociation constant in a stoichiometry of 2 LbAha1 to 1 LbHsp90 dimer and stimulates 10-fold the LbHsp90 ATPase activity showing positive cooperativity. Furthermore, the LbHsp90::LbAha1 complex is directed by enthalphy and opposed by entropy, probably due to the spatial freedom restrictions imposed by the proteins' interactions. Small-angle X-ray scattering data allowed the reconstruction of low resolution models and rigid body simulations of LbAha1, indicating its mode of action on LbHsp90. Western blot experiments allowed Aha1 identification (as well as Hsp90) in three Leishmania species at two temperatures, suggesting that Aha1 is a cognate protein. All these data shed light on the LbAha1 mechanism of action, showing that it has structural dimensions and flexibility that allow interacting with both N-terminal and middle domains of the LbHsp90. PMID:23826147

  15. Low-resolution Spectroscopic study of Globular Clusters with Multiple Populations

    NASA Astrophysics Data System (ADS)

    Lim, Dongwook; Lee, Young-Wook

    2016-01-01

    Recent studies of stellar populations in globular clusters (GCs) are facing a new paradigm as more and more GCs are observed to have multiple populations. In order to investigate the origin of these multiple stellar populations, we have performed low-resolution spectroscopy for red giant branch stars in M22, NGC 288, NGC 362, NGC 1851, NGC 6266, NGC 6273, NGC 6626, NGC 6642, NGC 6723, and 47 Tuc. We find significant differences in CN band strength for every sample GCs. However, the differences in calcium abundance (HK' index) between CN-strong and CN-weak subpopulations are found only in M22, NGC 1851, and NGC 6273. This difference in heavy elements would imply that later generation stars were enriched by Type II supernovae. In addition, we find interesting differences in CN-CH relation among sample GCs. While CN and CH are anti-correlated in normal GCs, which show no difference in calcium abundance, they show positive correlations in M22 and NGC 6273. NGC 1851, however, shows no difference in CH between the two groups of stars with different CN strengths. We suggest that all of these systematic differences would be best explained by how strongly supernovae enrichment has contributed to the chemical evolution of these GCs.

  16. Low resolution structural characterization of the Hsp70-interacting protein - Hip - from Leishmania braziliensis emphasizes its high asymmetry.

    PubMed

    Dores-Silva, P R; Silva, E R; Gomes, F E R; Silva, K P; Barbosa, L R S; Borges, J C

    2012-04-15

    The Hsp70 is an essential molecular chaperone in protein metabolism since it acts as a pivot with other molecular chaperone families. Several co-chaperones act as regulators of the Hsp70 action cycle, as for instance Hip (Hsp70-interacting protein). Hip is a tetratricopeptide repeat protein (TPR) that interacts with the ATPase domain in the Hsp70-ADP state, stabilizing it and preventing substrate dissociation. Molecular chaperones from protozoans, which can cause some neglected diseases, are poorly studied in terms of structure and function. Here, we investigated the structural features of Hip from the protozoa Leishmania braziliensis (LbHip), one of the causative agents of the leishmaniasis disease. LbHip was heterologously expressed and purified in the folded state, as attested by circular dichroism and intrinsic fluorescence emission techniques. LbHip forms an elongated dimer, as observed by analytical gel filtration chromatography, analytical ultracentrifugation and small angle X-ray scattering (SAXS). With the SAXS data a low resolution model was reconstructed, which shed light on the structure of this protein, emphasizing its elongated shape and suggesting its domain organization. We also investigated the chemical-induced unfolding behavior of LbHip and two transitions were observed. The first transition was related to the unfolding of the TPR domain of each protomer and the second transition of the dimer dissociation. Altogether, LbHip presents a similar structure to mammalian Hip, despite their low level of conservation, suggesting that this class of eukaryotic protein may use a similar mechanism of action. PMID:22387434

  17. Low resolution structures of cold, warm, and chemically denatured cytochrome-c via SAXS

    NASA Astrophysics Data System (ADS)

    Asta, Christopher; Banks, Anthony; Elmer, Margaret; Grandpre, Trevor; Landahl, Eric

    2013-03-01

    The results of a small-angle x-ray scattering (SAXS) study of equine cytochrome-c protein under different unfolding conditions are discussed. Although the measured radius of gyration of this protein over a wide range of temperatures and GuHCl concentrations conform to a two-state model, we find different levels of residual structure present depending on whether the protein is cold- or warm- denatured. We present DAMMIF reconstructions of these different unfolded states using 1532 dummy atoms with a 1.5 Angstrom radius, and suggest ways that these different states may be described by the same folding free energy. To whom correspondence should be addressed.

  18. A comparison study of tropical Pacific ocean state estimation: Low-resolution assimilation vs. high-resolution simulation.

    NASA Astrophysics Data System (ADS)

    Fu, Weiwei; Zhu, Jiang; Zhou, Guangqing; Wang, Huijun

    2005-03-01

    A comparison study is performed to contrast the improvements in the tropical Pacific oceanic state of a low-resolution model respectively via data assimilation and by an increase in horizontal resolution. A low resolution model (LR) (1°lat by 2°lon) and a high-resolution model (HR) (0.5°lat by 0.5°lon) are employed for the comparison. The authors perform 20-yr numerical experiments and analyze the annual mean fields of temperature and salinity. The results indicate that the low-resolution model with data assimilation behaves better than the high-resolution model in the estimation of ocean large-scale features. From 1990 to 2000, the average of HR’s RMSE (root-mean-square error) relative to independent Tropical Atmosphere Ocean project (TAO) mooring data at randomly selected points is 0.97°C compared to a RMSE of 0.56°C for LR with temperature assimilation. Moreover, the LR with data assimilation is more frugal in computation. Although there is room to improve the high-resolution model, the low-resolution model with data assimilation may be an advisable choice in achieving a more realistic large-scale state of the ocean at the limited level of information provided by the current observational system.

  19. Low Resolution Structure and Dynamics of a Colicin-Receptor Complex Determined by Neutron Scattering

    SciTech Connect

    Clifton, Luke A; Johnson, Christopher L; Solovyova, Alexandra; Callow, Phil; Weiss, Kevin L; Ridley, Helen; Le Brun, Anton P; Kinane, Christian; Webster, John; Holt, Stephen A; Lakey, Jeremy H

    2012-01-01

    Proteins that translocate across cell membranes need to overcome a significant hydrophobic barrier. This is usually accomplished via specialized protein complexes, which provide a polar transmembrane pore. Exceptions to this include bacterial toxins, which insert into and cross the lipid bilayer itself. We are studying the mechanism by which large antibacterial proteins enter Escherichia coli via specific outer membrane proteins. Here we describe the use of neutron scattering to investigate the interaction of colicin N with its outer membrane receptor protein OmpF. The positions of lipids, colicin N, and OmpF were separately resolved within complex structures by the use of selective deuteration. Neutron reflectivity showed, in real time, that OmpF mediates the insertion of colicin N into lipid monolayers. This data were complemented by Brewster Angle Microscopy images, which showed a lateral association of OmpF in the presence of colicin N. Small angle neutron scattering experiments then defined the three-dimensional structure of the colicin N-OmpF complex. This revealed that colicin N unfolds and binds to the OmpF-lipid interface. The implications of this unfolding step for colicin translocation across membranes are discussed.

  20. Membrane positioning for high- and low-resolution protein structures through a binary classification approach.

    PubMed

    Postic, Guillaume; Ghouzam, Yassine; Guiraud, Vincent; Gelly, Jean-Christophe

    2016-03-01

    The critical importance of algorithms for orienting proteins in the lipid bilayer stems from the extreme difficulty in obtaining experimental data about the membrane boundaries. Here, we present a computational method for positioning protein structures in the membrane, based on the sole alpha carbon coordinates and, therefore, compatible with both high and low structural resolutions. Our algorithm follows a new and simple approach, by treating the membrane assignment problem as a binary classification. Compared with the state-of-the-art algorithms, our method achieves similar accuracy, while being faster. Finally, our open-source software is also capable of processing coarse-grained models of protein structures. PMID:26685702

  1. A novel analytical ultracentrifugation based approach to the low resolution structure of gum arabic.

    PubMed

    Gillis, Richard B; Adams, Gary G; Alzahrani, Qushmua; Harding, Stephen E

    2016-09-01

    Under investigation are the structural properties of gum arabic, an industrially important biopolymer for use as a stabilizer or in drug delivery, using Analytical Ultracentrifugation-a well-established, matrix-free probe for macromolecular size and shape. These results are combined with chromatographically-coupled methods (multi-angle light scattering, differential press imbalance viscometry) to provide a global analysis of its structure in varying ionic strength conditions. This analysis indicates that gum Arabic may have a compact, elliptical structure in solution, the significance of which for biotechnological use is indicated. This modelling method can be applied to other biopolymers and synthetic polymers. © 2016 Wiley Periodicals, Inc. Biopolymers 105: 618-625, 2016. PMID:26899968

  2. Timely Low Resolution SAR Imagery To Support Floodplain Modelling: a Case Study Review

    NASA Astrophysics Data System (ADS)

    di Baldassarre, Giuliano; Schumann, Guy; Brandimarte, Luigia; Bates, Paul

    2011-05-01

    It is widely recognised that remote sensing can support flood monitoring, modelling and management. In particular, satellites carrying Synthetic Aperture Radar (SAR) sensors are valuable as radar wavelengths can penetrate cloud cover and are insensitive to daylight. However, given the strong inverse relationship between spatial resolution and revisit time, monitoring floods from space in near real time is currently only possible through low resolution (about 100 m pixel size) SAR imagery. For instance, ENVISAT-ASAR (Advanced Synthetic Aperture Radar) in WSM (wide swath mode) revisit times are of the order of 3 days and the data can be obtained within 24 h at no (or low) cost. Hence, this type of space-borne data can be used for monitoring major floods on medium-to-large rivers. This paper aims to discuss the potential for, and uncertainties of, coarse resolution SAR imagery to monitor floods and support hydraulic modelling. The paper first describes the potential of globally and freely available space-borne data to support flood inundation modelling in near real time. Then, the uncertainty of SAR-derived flood extent maps is discussed and the need to move from deterministic binary maps (wet/dry) of flood extent to uncertain flood inundation maps is highlighted.

  3. Substrate cleavage pattern, biophysical characterization and low-resolution structure of a novel hyperthermostable arabinanase from Thermotoga petrophila.

    PubMed

    Squina, Fabio M; Santos, Camila R; Ribeiro, Daniela A; Cota, Júnio; de Oliveira, Renata R; Ruller, Roberto; Mort, Andrew; Murakami, Mario T; Prade, Rolf A

    2010-09-01

    Arabinan is a plant structural polysaccharide degraded by two enzymes; alpha-l-arabinofuranosidase and endo-1,5-alpha-l-arabinanase. These enzymes are highly diversified in nature, however, little is known about their biochemical and biophysical properties. We have characterized a novel arabinanase (AbnA) isolated from Thermotoga petrophila with unique thermostable properties such as the insignificant decrease of residual activity after incubation up to 90 degrees C. We determined the AbnA mode of operation through capillary zone electrophoresis, which accumulates arabinotriose and arabinobiose as end products after hydrolysis of arabinan-containing polysaccharides. Spectroscopic analyses by Far-UV circular dichroism and intrinsic tryptophan fluorescence emission demonstrated that AbnA is folded and formed mainly by beta-sheet structural elements. In silico molecular modeling showed that the AbnA structure encompasses a five-bladed beta-propeller catalytic core juxtaposed by distorted up-and-down beta-barrel domain. The low-resolution structure determined by small angle X-ray scattering indicated that AbnA is monomeric in solution and its molecular shape is in full agreement with the model. PMID:20678476

  4. Unraveling low-resolution structural data of large biomolecules by constructing atomic models with experiment-targeted parallel cascade selection simulations

    NASA Astrophysics Data System (ADS)

    Peng, Junhui; Zhang, Zhiyong

    2016-07-01

    Various low-resolution experimental techniques have gained more and more popularity in obtaining structural information of large biomolecules. In order to interpret the low-resolution structural data properly, one may need to construct an atomic model of the biomolecule by fitting the data using computer simulations. Here we develop, to our knowledge, a new computational tool for such integrative modeling by taking the advantage of an efficient sampling technique called parallel cascade selection (PaCS) simulation. For given low-resolution structural data, this PaCS-Fit method converts it into a scoring function. After an initial simulation starting from a known structure of the biomolecule, the scoring function is used to pick conformations for next cycle of multiple independent simulations. By this iterative screening-after-sampling strategy, the biomolecule may be driven towards a conformation that fits well with the low-resolution data. Our method has been validated using three proteins with small-angle X-ray scattering data and two proteins with electron microscopy data. In all benchmark tests, high-quality atomic models, with generally 1–3 Å from the target structures, are obtained. Since our tool does not need to add any biasing potential in the simulations to deform the structure, any type of low-resolution data can be implemented conveniently.

  5. Unraveling low-resolution structural data of large biomolecules by constructing atomic models with experiment-targeted parallel cascade selection simulations

    PubMed Central

    Peng, Junhui; Zhang, Zhiyong

    2016-01-01

    Various low-resolution experimental techniques have gained more and more popularity in obtaining structural information of large biomolecules. In order to interpret the low-resolution structural data properly, one may need to construct an atomic model of the biomolecule by fitting the data using computer simulations. Here we develop, to our knowledge, a new computational tool for such integrative modeling by taking the advantage of an efficient sampling technique called parallel cascade selection (PaCS) simulation. For given low-resolution structural data, this PaCS-Fit method converts it into a scoring function. After an initial simulation starting from a known structure of the biomolecule, the scoring function is used to pick conformations for next cycle of multiple independent simulations. By this iterative screening-after-sampling strategy, the biomolecule may be driven towards a conformation that fits well with the low-resolution data. Our method has been validated using three proteins with small-angle X-ray scattering data and two proteins with electron microscopy data. In all benchmark tests, high-quality atomic models, with generally 1–3 Å from the target structures, are obtained. Since our tool does not need to add any biasing potential in the simulations to deform the structure, any type of low-resolution data can be implemented conveniently. PMID:27377017

  6. Unraveling low-resolution structural data of large biomolecules by constructing atomic models with experiment-targeted parallel cascade selection simulations.

    PubMed

    Peng, Junhui; Zhang, Zhiyong

    2016-01-01

    Various low-resolution experimental techniques have gained more and more popularity in obtaining structural information of large biomolecules. In order to interpret the low-resolution structural data properly, one may need to construct an atomic model of the biomolecule by fitting the data using computer simulations. Here we develop, to our knowledge, a new computational tool for such integrative modeling by taking the advantage of an efficient sampling technique called parallel cascade selection (PaCS) simulation. For given low-resolution structural data, this PaCS-Fit method converts it into a scoring function. After an initial simulation starting from a known structure of the biomolecule, the scoring function is used to pick conformations for next cycle of multiple independent simulations. By this iterative screening-after-sampling strategy, the biomolecule may be driven towards a conformation that fits well with the low-resolution data. Our method has been validated using three proteins with small-angle X-ray scattering data and two proteins with electron microscopy data. In all benchmark tests, high-quality atomic models, with generally 1-3 Å from the target structures, are obtained. Since our tool does not need to add any biasing potential in the simulations to deform the structure, any type of low-resolution data can be implemented conveniently. PMID:27377017

  7. Low resolution brain electromagnetic tomography in a realistic geometry head model: a simulation study

    NASA Astrophysics Data System (ADS)

    Ding, Lei; Lai, Yuan; He, Bin

    2005-01-01

    It is of importance to localize neural sources from scalp recorded EEG. Low resolution brain electromagnetic tomography (LORETA) has received considerable attention for localizing brain electrical sources. However, most such efforts have used spherical head models in representing the head volume conductor. Investigation of the performance of LORETA in a realistic geometry head model, as compared with the spherical model, will provide useful information guiding interpretation of data obtained by using the spherical head model. The performance of LORETA was evaluated by means of computer simulations. The boundary element method was used to solve the forward problem. A three-shell realistic geometry (RG) head model was constructed from MRI scans of a human subject. Dipole source configurations of a single dipole located at different regions of the brain with varying depth were used to assess the performance of LORETA in different regions of the brain. A three-sphere head model was also used to approximate the RG head model, and similar simulations performed, and results compared with the RG-LORETA with reference to the locations of the simulated sources. Multi-source localizations were discussed and examples given in the RG head model. Localization errors employing the spherical LORETA, with reference to the source locations within the realistic geometry head, were about 20-30 mm, for four brain regions evaluated: frontal, parietal, temporal and occipital regions. Localization errors employing the RG head model were about 10 mm over the same four brain regions. The present simulation results suggest that the use of the RG head model reduces the localization error of LORETA, and that the RG head model based LORETA is desirable if high localization accuracy is needed.

  8. The low resolution structure of ApoA1 in spherical high density lipoprotein revealed by small angle neutron scattering.

    PubMed

    Wu, Zhiping; Gogonea, Valentin; Lee, Xavier; May, Roland P; Pipich, Vitaliy; Wagner, Matthew A; Undurti, Arundhati; Tallant, Thomas C; Baleanu-Gogonea, Camelia; Charlton, Francesca; Ioffe, Alexander; DiDonato, Joseph A; Rye, Kerry-Anne; Hazen, Stanley L

    2011-04-01

    Spherical high density lipoprotein (sHDL), a key player in reverse cholesterol transport and the most abundant form of HDL, is associated with cardiovascular diseases. Small angle neutron scattering with contrast variation was used to determine the solution structure of protein and lipid components of reconstituted sHDL. Apolipoprotein A1, the major protein of sHDL, forms a hollow structure that cradles a central compact lipid core. Three apoA1 chains are arranged within the low resolution structure of the protein component as one of three possible global architectures: (i) a helical dimer with a hairpin (HdHp), (ii) three hairpins (3Hp), or (iii) an integrated trimer (iT) in which the three apoA1 monomers mutually associate over a portion of the sHDL surface. Cross-linking and mass spectrometry analyses help to discriminate among the three molecular models and are most consistent with the HdHp overall architecture of apoA1 within sHDL. PMID:21292766

  9. Low-resolution structures of proteins in solution retrieved from X-ray scattering with a genetic algorithm.

    PubMed Central

    Chacón, P; Morán, F; Díaz, J F; Pantos, E; Andreu, J M

    1998-01-01

    Small-angle x-ray solution scattering (SAXS) is analyzed with a new method to retrieve convergent model structures that fit the scattering profiles. An arbitrary hexagonal packing of several hundred beads containing the problem object is defined. Instead of attempting to compute the Debye formula for all of the possible mass distributions, a genetic algorithm is employed that efficiently searches the configurational space and evolves best-fit bead models. Models from different runs of the algorithm have similar or identical structures. The modeling resolution is increased by reducing the bead radius together with the search space in successive cycles of refinement. The method has been tested with protein SAXS (0.001 < S < 0.06 A(-1)) calculated from x-ray crystal structures, adding noise to the profiles. The models obtained closely approach the volumes and radii of gyration of the known structures, and faithfully reproduce the dimensions and shape of each of them. This includes finding the active site cavity of lysozyme, the bilobed structure of gamma-crystallin, two domains connected by a stalk in betab2-crystallin, and the horseshoe shape of pancreatic ribonuclease inhibitor. The low-resolution solution structure of lysozyme has been directly modeled from its experimental SAXS profile (0.003 < S < 0.03 A(-1)). The model describes lysozyme size and shape to the resolution of the measurement. The method may be applied to other proteins, to the analysis of domain movements, to the comparison of solution and crystal structures, as well as to large macromolecular assemblies. PMID:9635731

  10. Adaptation of low-resolution methods for the study of yeast microsomal polytopic membrane proteins: a methodological review.

    PubMed

    Bochud, Arlette; Ramachandra, Nagaraju; Conzelmann, Andreas

    2013-02-01

    Most integral membrane proteins of yeast with two or more membrane-spanning sequences have not yet been crystallized and for many of them the side on which the active sites or ligand-binding domains reside is unknown. Also, bioinformatic topology predictions are not yet fully reliable. However, so-called low-resolution biochemical methods can be used to locate hydrophilic loops or individual residues of polytopic membrane proteins at one or the other side of the membrane. The advantages and limitations of several such methods for topological studies with yeast ER integral membrane proteins are discussed. We also describe new tools that allow us to better control and validate results obtained with SCAM (substituted cysteine accessibility method), an approach that determines the position of individual residues with respect to the membrane plane, whereby only minimal changes in the primary sequence have to be introduced into the protein of interest. PMID:23356255

  11. Study of the F ring core at high and low resolutions with Cassini ISS

    NASA Astrophysics Data System (ADS)

    Deau, Estelle

    2014-11-01

    Saturn’s F ring evolution is still a mystery since its discovery by Pioneer 11. This ring is unique by its changing appearance, its spiral shape, its shepherd satellites Prometheus and Pandora, its ephemeral satellites, and its chaotic behavior. We focus here on the brightest and central region of the F ring called the core. Using Voyager data, the core was primarily believed to be one of the four strands of the F ring (Murray et al., 1997, Icarus, vol.129, p.304-316). However, the core is very different from the other stands, because we have demonstrated previously that the core reconnects on itself over 360 degrees, while the strands don't (Charnoz et al. 2005, Science, vol.310, p.1300-1304). Indeed, the strands originate from the core and are connected between themselves in a single feature that is a spiral, as explained in our previous works (Charnoz et al. 2005, Science, vol.310, p.1300-1304, Deau, 2007, PhD thesis University Paris 7 Denis Diderot). Our present study focus on the F ring core. We have established a protocol in (Deau, 2007, PhD thesis University Paris 7 Denis Diderot) to calculate the radial width and the radial local variations of the core using a Gaussian model. We use this method on Cassini ISS data to derive azimuthal profiles of core's radial width and local kicks. Our study shows that the F ring core is very stable on scale of several months, as suggested by the recent chaos theory of Cuzzi et al. (2014, Icarus, vol.232, p.157-175), while the spiral has a much smaller timescale, i.e. the order of a few weeks.

  12. Using selenomethionyl derivatives to assign sequence in low-resolution structures of the AP2 clathrin adaptor

    PubMed Central

    Kelly, Bernard T.; Graham, Stephen C.; Owen, David J.

    2016-01-01

    Selenomethionine incorporation is a powerful technique for assigning sequence to regions of electron density at low resolution. Genetic introduction of methionine point mutations and the subsequent preparation and crystallization of selenomethionyl derivatives permits unambiguous sequence assignment by enabling the placement of the anomalous scatterers (Se atoms) thus introduced. Here, the use of this approach in the assignment of sequence in a part of the AP2 clathrin adaptor complex that is responsible for clathrin binding is described. AP2 plays a pivotal role in clathrin-mediated endocytosis, a tightly regulated process in which cell-surface transmembrane proteins are internalized from the plasma membrane by incorporation into lipid-enclosed transport vesicles. AP2 binds cargo destined for internalization and recruits clathrin, a large trimeric protein that helps to deform the membrane to produce the transport vesicle. By selenomethionine labelling of point mutants, it was shown that the clathrin-binding site is buried within a deep cleft of the AP2 complex. A membrane-stimulated conformational change in AP2 releases the clathrin-binding site from autoinhibition, thereby linking clathrin recruitment to membrane localization. PMID:26960121

  13. Mode of operation and low-resolution structure of a multi-domain and hyperthermophilic endo-β-1,3-glucanase from Thermotoga petrophila.

    PubMed

    Cota, Junio; Alvarez, Thabata M; Citadini, Ana P; Santos, Camila Ramos; de Oliveira Neto, Mario; Oliveira, Renata R; Pastore, Glaucia M; Ruller, Roberto; Prade, Rolf A; Murakami, Mario T; Squina, Fabio M

    2011-03-25

    1,3-β-Glucan depolymerizing enzymes have considerable biotechnological applications including biofuel production, feedstock-chemicals and pharmaceuticals. Here we describe a comprehensive functional characterization and low-resolution structure of a hyperthermophilic laminarinase from Thermotoga petrophila (TpLam). We determine TpLam enzymatic mode of operation, which specifically cleaves internal β-1,3-glucosidic bonds. The enzyme most frequently attacks the bond between the 3rd and 4th residue from the non-reducing end, producing glucose, laminaribiose and laminaritriose as major products. Far-UV circular dichroism demonstrates that TpLam is formed mainly by beta structural elements, and the secondary structure is maintained after incubation at 90°C. The structure resolved by small angle X-ray scattering, reveals a multi-domain structural architecture of a V-shape envelope with a catalytic domain flanked by two carbohydrate-binding modules. PMID:21352806

  14. The low-resolution solution structure of Vibrio cholerae Hfq in complex with Qrr1 sRNA.

    PubMed

    Vincent, Helen A; Henderson, Charlotte A; Stone, Carlanne M; Cary, Peter D; Gowers, Darren M; Sobott, Frank; Taylor, James E; Callaghan, Anastasia J

    2012-09-01

    In Vibrio cholerae, the RNA binding protein and chaperone Hfq (VcHfq) facilitates the pairing of the quorum regulatory RNA (Qrr) small regulatory RNAs (sRNAs) to the 5' untranslated regions of the mRNAs for a number of global regulators that modulate the expression of virulence genes. This Qrr-mediated sRNA circuit is an attractive antimicrobial target, but characterization at the molecular level is required for this to be realized. Here, we investigate the interactions between VcHfq and the Qrr sRNAs using a variety of biochemical and biophysical techniques. We show that the ring-shaped VcHfq hexamer binds the Qrrs with 1:1 stoichiometry through its proximal face, and the molecular envelope of the VcHfq-Qrr complex is experimentally determined from small angle scattering data to present the first structural glimpse of a Hfq-sRNA complex. This structure reveals that the VcHfq protein does not change shape on complex formation but the RNA does, suggesting that a chaperone role for VcHfq is a critical part of the VcHfq-Qrr interaction. Overall, these studies enhance our understanding of VcHfq-Qrr interactions. PMID:22730296

  15. Brickworx builds recurrent RNA and DNA structural motifs into medium- and low-resolution electron-density maps

    SciTech Connect

    Chojnowski, Grzegorz; Waleń, Tomasz; Piątkowski, Paweł; Potrzebowski, Wojciech; Bujnicki, Janusz M.

    2015-03-01

    A computer program that builds crystal structure models of nucleic acid molecules is presented. Brickworx is a computer program that builds crystal structure models of nucleic acid molecules using recurrent motifs including double-stranded helices. In a first step, the program searches for electron-density peaks that may correspond to phosphate groups; it may also take into account phosphate-group positions provided by the user. Subsequently, comparing the three-dimensional patterns of the P atoms with a database of nucleic acid fragments, it finds the matching positions of the double-stranded helical motifs (A-RNA or B-DNA) in the unit cell. If the target structure is RNA, the helical fragments are further extended with recurrent RNA motifs from a fragment library that contains single-stranded segments. Finally, the matched motifs are merged and refined in real space to find the most likely conformations, including a fit of the sequence to the electron-density map. The Brickworx program is available for download and as a web server at http://iimcb.genesilico.pl/brickworx.

  16. Determination of three-dimensional low-resolution viral structure from solution x-ray scattering data.

    PubMed Central

    Zheng, Y; Doerschuk, P C; Johnson, J E

    1995-01-01

    The capsid is modeled as a region of constant electron density located between inner and outer envelopes that exhibit icosahedral symmetry. For computational purposes the envelopes are represented as truncated sums of weighted icosahedral harmonics. Methods are described for estimating the weights from x-ray solution scattering patterns based on nonlinear least squares, and two examples of the procedure, for viruses with known atomic-resolution structures, are given. Images FIGURE 8 FIGURE 9 FIGURE 14 FIGURE 17 FIGURE 20 FIGURE 23 PMID:8527677

  17. Brickworx builds recurrent RNA and DNA structural motifs into medium- and low-resolution electron-density maps

    PubMed Central

    Chojnowski, Grzegorz; Waleń, Tomasz; Piątkowski, Paweł; Potrzebowski, Wojciech; Bujnicki, Janusz M.

    2015-01-01

    Brickworx is a computer program that builds crystal structure models of nucleic acid molecules using recurrent motifs including double-stranded helices. In a first step, the program searches for electron-density peaks that may correspond to phosphate groups; it may also take into account phosphate-group positions provided by the user. Subsequently, comparing the three-dimensional patterns of the P atoms with a database of nucleic acid fragments, it finds the matching positions of the double-stranded helical motifs (A-RNA or B-DNA) in the unit cell. If the target structure is RNA, the helical fragments are further extended with recurrent RNA motifs from a fragment library that contains single-stranded segments. Finally, the matched motifs are merged and refined in real space to find the most likely conformations, including a fit of the sequence to the electron-density map. The Brickworx program is available for download and as a web server at http://iimcb.genesilico.pl/brickworx. PMID:25760616

  18. Effects of the South American psychoactive beverage ayahuasca on regional brain electrical activity in humans: a functional neuroimaging study using low-resolution electromagnetic tomography.

    PubMed

    Riba, Jordi; Anderer, Peter; Jané, Francesc; Saletu, Bernd; Barbanoj, Manel J

    2004-01-01

    Ayahuasca, a South American psychotropic plant tea obtained from Banisteriopsis caapi and Psychotria viridis, combines monoamine oxidase-inhibiting beta-carboline alkaloids with N,N-dimethyltryptamine (DMT), a psychedelic agent showing 5-HT(2A) agonist activity. In a clinical research setting, ayahuasca has demonstrated a combined stimulatory and psychedelic effect profile, as measured by subjective effect self-assessment instruments and dose-dependent changes in spontaneous brain electrical activity, which parallel the time course of subjective effects. In the present study, the spatial distribution of ayahuasca-induced changes in brain electrical activity was investigated by means of low-resolution electromagnetic tomography (LORETA). Electroencephalography recordings were obtained from 18 volunteers after the administration of a dose of encapsulated freeze-dried ayahuasca containing 0.85 mg DMT/kg body weight and placebo. The intracerebral power density distribution was computed with LORETA from spectrally analyzed data, and subjective effects were measured by means of the Hallucinogen Rating Scale (HRS). Statistically significant differences compared to placebo were observed for LORETA power 60 and 90 min after dosing, together with increases in all six scales of the HRS. Ayahuasca decreased power density in the alpha-2, delta, theta and beta-1 frequency bands. Power decreases in the delta, alpha-2 and beta-1 bands were found predominantly over the temporo-parieto-occipital junction, whereas theta power was reduced in the temporomedial cortex and in frontomedial regions. The present results suggest the involvement of unimodal and heteromodal association cortex and limbic structures in the psychological effects elicited by ayahuasca. PMID:15179026

  19. HermiteFit: fast-fitting atomic structures into a low-resolution density map using three-dimensional orthogonal Hermite functions.

    PubMed

    Derevyanko, Georgy; Grudinin, Sergei

    2014-08-01

    HermiteFit, a novel algorithm for fitting a protein structure into a low-resolution electron-density map, is presented. The algorithm accelerates the rotation of the Fourier image of the electron density by using three-dimensional orthogonal Hermite functions. As part of the new method, an algorithm for the rotation of the density in the Hermite basis and an algorithm for the conversion of the expansion coefficients into the Fourier basis are presented. HermiteFit was implemented using the cross-correlation or the Laplacian-filtered cross-correlation as the fitting criterion. It is demonstrated that in the Hermite basis the Laplacian filter has a particularly simple form. To assess the quality of density encoding in the Hermite basis, an analytical way of computing the crystallographic R factor is presented. Finally, the algorithm is validated using two examples and its efficiency is compared with two widely used fitting methods, ADP_EM and colores from the Situs package. HermiteFit will be made available at http://nano-d.inrialpes.fr/software/HermiteFit or upon request from the authors. PMID:25084327

  20. Deformable elastic network refinement for low-resolution macromolecular crystallography

    SciTech Connect

    Schröder, Gunnar F.; Levitt, Michael; Brunger, Axel T.

    2014-09-01

    An overview of applications of the deformable elastic network (DEN) refinement method is presented together with recommendations for its optimal usage. Crystals of membrane proteins and protein complexes often diffract to low resolution owing to their intrinsic molecular flexibility, heterogeneity or the mosaic spread of micro-domains. At low resolution, the building and refinement of atomic models is a more challenging task. The deformable elastic network (DEN) refinement method developed previously has been instrumental in the determinion of several structures at low resolution. Here, DEN refinement is reviewed, recommendations for its optimal usage are provided and its limitations are discussed. Representative examples of the application of DEN refinement to challenging cases of refinement at low resolution are presented. These cases include soluble as well as membrane proteins determined at limiting resolutions ranging from 3 to 7 Å. Potential extensions of the DEN refinement technique and future perspectives for the interpretation of low-resolution crystal structures are also discussed.

  1. Development of a low resolution (1)H NMR spectroscopic technique for the study of matrix mobility in fresh and freeze-thawed hen egg yolk.

    PubMed

    Au, Carmen; Wang, Tong; Acevedo, Nuria C

    2016-08-01

    Three experiments were conducted in developing a low resolution proton nuclear magnetic resonance ((1)H NMR) spectroscopic technique to study matrix mobility in fresh and freeze-thawed gelled yolk. The Carr-Purcell-Meiboom-Gill (CPMG) sequence was used to measure spin-spin relaxation times of proton pools representing major yolk constituents. A component identification test distinguished 3-4 pools. The least mobile pool was assigned to proteins, protein-lipid and protein-water interactions, and the most mobile to unbound water. The remaining pools were assigned to lipids, lipid-protein and lipid-water interactions. A stability test indicated that yolk had varied matrix mobility within the same sample across five days of refrigeration storage. A reproducibility test demonstrated high repeatability of fresh yolk measurements, but significant differences (p<0.05) were found within gelled yolk samples. This research determined that (1)H NMR spectroscopy, a non-destructive technique, can identify yolk components and detect changes in the matrix. PMID:26988489

  2. Low-resolution gait recognition.

    PubMed

    Zhang, Junping; Pu, Jian; Chen, Changyou; Fleischer, Rudolf

    2010-08-01

    Unlike other biometric authentication methods, gait recognition is noninvasive and effective from a distance. However, the performance of gait recognition will suffer in the low-resolution (LR) case. Furthermore, when gait sequences are projected onto a nonoptimal low-dimensional subspace to reduce the data complexity, the performance of gait recognition will also decline. To deal with these two issues, we propose a new algorithm called superresolution with manifold sampling and backprojection (SRMS), which learns the high-resolution (HR) counterparts of LR test images from a collection of HR/LR training gait image patch pairs. Then, we incorporate SRMS into a new algorithm called multilinear tensor-based learning without tuning parameters (MTP) for LR gait recognition. Our contributions include the following: 1) With manifold sampling, the redundancy of gait image patches is remarkably decreased; thus, the superresolution procedure is more efficient and reasonable. 2) Backprojection guarantees that the learned HR gait images and the corresponding LR gait images can be more consistent. 3) The optimal subspace dimension for dimension reduction is automatically determined without introducing extra parameters. 4) Theoretical analysis of the algorithm shows that MTP converges. Experiments on the USF human gait database and the CASIA gait database show the increased efficiency of the proposed algorithm, compared with previous algorithms. PMID:20199936

  3. Prediction of Treatment Outcome in Patients with Obsessive-Compulsive Disorder with Low-Resolution Brain Electromagnetic Tomography: A Prospective EEG Study.

    PubMed

    Krause, Daniela; Folkerts, Malte; Karch, Susanne; Keeser, Daniel; Chrobok, Agnieszka I; Zaudig, Michael; Hegerl, Ulrich; Juckel, Georg; Pogarell, Oliver

    2015-01-01

    The issue of predicting treatment response and identifying, in advance, which patient will profit from treating obsessive-compulsive disorder (OCD) seems to be an elusive goal. This prospective study investigated brain electric activity [using Low-Resolution Brain Electromagnetic Tomography (LORETA)] for the purpose of predicting response to treatment. Forty-one unmedicated patients with a DSM-IV diagnosis of OCD were included. A resting 32-channel EEG was obtained from each participant before and after 10 weeks of standardized treatment with sertraline and behavioral therapy. LORETA was used to localize the sources of brain electrical activity. At week 10, patients were divided into responders and non-responders (according to a reduction of symptom severity >50% on the Y-BOCS). LORETA analysis revealed that at baseline responders showed compared to non-responders a significantly lower brain electric activity within the beta 1 (t = 2.86, p < 0.05), 2 (t = 2.81, p < 0.05), and 3 (t = 2.76, p < 0.05) frequency bands and ROI analysis confirmed a reduced activity in alpha 2 (t = 2.06, p < 0.05) in the anterior cingulate cortex (ACC). When baseline LORETA data were compared to follow-up data, the analysis showed in the responder group a significantly lower brain electrical resting activity in the beta 1 (t = 3.17. p < 0.05) and beta 3 (t = 3.11. p < 0.05) frequency bands and equally for the ROI analysis of the orbitofrontal cortex (OFC) in the alpha 2 (t = 2.15. p < 0.05) frequency band. In the group of non-responders the opposite results were found. In addition, a positive correlation between frequency alpha 2 (rho = 0.40, p = 0.010), beta 3 (rho = 0.42, p = 0.006), delta (rho = 0.33, p = 0.038), theta (rho = 0.34, p = 0.031), alpha 1 (rho = 0.38, p = 0.015), and beta1 (rho = 0.34, p = 0.028) of the OFC and the bands delta (rho = 0.33, p = 0.035), alpha 1 (rho = 0.36, p = 0.019), alpha 2 (rho = 0.34, p = 0.031), and beta 3 (rho = 0.38, p = 0.015) of the ACC with a

  4. Prediction of Treatment Outcome in Patients with Obsessive-Compulsive Disorder with Low-Resolution Brain Electromagnetic Tomography: A Prospective EEG Study

    PubMed Central

    Krause, Daniela; Folkerts, Malte; Karch, Susanne; Keeser, Daniel; Chrobok, Agnieszka I.; Zaudig, Michael; Hegerl, Ulrich; Juckel, Georg; Pogarell, Oliver

    2016-01-01

    The issue of predicting treatment response and identifying, in advance, which patient will profit from treating obsessive-compulsive disorder (OCD) seems to be an elusive goal. This prospective study investigated brain electric activity [using Low-Resolution Brain Electromagnetic Tomography (LORETA)] for the purpose of predicting response to treatment. Forty-one unmedicated patients with a DSM-IV diagnosis of OCD were included. A resting 32-channel EEG was obtained from each participant before and after 10 weeks of standardized treatment with sertraline and behavioral therapy. LORETA was used to localize the sources of brain electrical activity. At week 10, patients were divided into responders and non-responders (according to a reduction of symptom severity >50% on the Y-BOCS). LORETA analysis revealed that at baseline responders showed compared to non-responders a significantly lower brain electric activity within the beta 1 (t = 2.86, p < 0.05), 2 (t = 2.81, p < 0.05), and 3 (t = 2.76, p < 0.05) frequency bands and ROI analysis confirmed a reduced activity in alpha 2 (t = 2.06, p < 0.05) in the anterior cingulate cortex (ACC). When baseline LORETA data were compared to follow-up data, the analysis showed in the responder group a significantly lower brain electrical resting activity in the beta 1 (t = 3.17. p < 0.05) and beta 3 (t = 3.11. p < 0.05) frequency bands and equally for the ROI analysis of the orbitofrontal cortex (OFC) in the alpha 2 (t = 2.15. p < 0.05) frequency band. In the group of non-responders the opposite results were found. In addition, a positive correlation between frequency alpha 2 (rho = 0.40, p = 0.010), beta 3 (rho = 0.42, p = 0.006), delta (rho = 0.33, p = 0.038), theta (rho = 0.34, p = 0.031), alpha 1 (rho = 0.38, p = 0.015), and beta1 (rho = 0.34, p = 0.028) of the OFC and the bands delta (rho = 0.33, p = 0.035), alpha 1 (rho = 0.36, p = 0.019), alpha 2 (rho = 0.34, p = 0.031), and beta 3 (rho = 0.38, p = 0.015) of the ACC with a

  5. Super-resolution biomolecular crystallography with low-resolution data.

    PubMed

    Schröder, Gunnar F; Levitt, Michael; Brunger, Axel T

    2010-04-22

    X-ray diffraction plays a pivotal role in the understanding of biological systems by revealing atomic structures of proteins, nucleic acids and their complexes, with much recent interest in very large assemblies like the ribosome. As crystals of such large assemblies often diffract weakly (resolution worse than 4 A), we need methods that work at such low resolution. In macromolecular assemblies, some of the components may be known at high resolution, whereas others are unknown: current refinement methods fail as they require a high-resolution starting structure for the entire complex. Determining the structure of such complexes, which are often of key biological importance, should be possible in principle as the number of independent diffraction intensities at a resolution better than 5 A generally exceeds the number of degrees of freedom. Here we introduce a method that adds specific information from known homologous structures but allows global and local deformations of these homology models. Our approach uses the observation that local protein structure tends to be conserved as sequence and function evolve. Cross-validation with R(free) (the free R-factor) determines the optimum deformation and influence of the homology model. For test cases at 3.5-5 A resolution with known structures at high resolution, our method gives significant improvements over conventional refinement in the model as monitored by coordinate accuracy, the definition of secondary structure and the quality of electron density maps. For re-refinements of a representative set of 19 low-resolution crystal structures from the Protein Data Bank, we find similar improvements. Thus, a structure derived from low-resolution diffraction data can have quality similar to a high-resolution structure. Our method is applicable to the study of weakly diffracting crystals using X-ray micro-diffraction as well as data from new X-ray light sources. Use of homology information is not restricted to X

  6. Low resolution solution structure of an enzymatic active AhpC10:AhpF2 ensemble of the Escherichia coli Alkyl hydroperoxide Reductase.

    PubMed

    Kamariah, Neelagandan; Nartey, Wilson; Eisenhaber, Birgit; Eisenhaber, Frank; Grüber, Gerhard

    2016-01-01

    The ability of bacteria to combat oxidative stress is imperative for their survival. The Alkyl hydroperoxide Reductase (AhpR) system, composed of the AhpC and AhpF proteins, is one of the dominant antioxidant defense systems required for scavenging hydrogen peroxide and organic peroxide. Therefore, it is necessary to understand the mechanism of the AhpR ensemble formation. In previous studies, we were able to elucidate conformational flexibility of Escherichia coli AhpF during the catalytic cycle and its binding site, the N-terminal domain (NTD), to AhpC. We proposed the novel binding and release mechanism of EcAhpC-AhpF, which is mediated by the well defined redox-state linked conformational changes associated with the C-terminal tail and active site regions of EcAhpC. Here, we have proceeded further to elucidate the solution structure of E. coli AhpC and the stable ensemble formation with EcAhpF using size-exclusion chromatography (SEC), dynamic light scattering (DLS) and small angle X-ray scattering (SAXS) techniques. The EcAhpC-AhpF complex structure with a stoichiometry of AhpC10:AhpF2 reveals that dimeric EcAhpF in its extended conformation enables the NTD disulphide centers to come in close proximity to the redox-active disulphide centers of EcAhpC, and provides an efficient electron transfer. Furthermore, the significance of the C-terminal tail of EcAhpC in ensemble formation is elucidated. SAXS data-based modeling revealed the flexible C-terminal tail of EcAhpC in solution, and its exposed nature, making it possible to contact the NTD of EcAhpF for stable complex formation. PMID:26584540

  7. Use of a Small Peptide Fragment as an Inhibitor of Insulin Fibrillation Process: A Study by High and Low Resolution Spectroscopy

    PubMed Central

    Datta, Aritreyee; Parthasarathi, Krupakar; Chatterjee, Subhrangsu; Das, Kali P.; Bhunia, Anirban

    2013-01-01

    A non-toxic, nine residue peptide, NIVNVSLVK is shown to interfere with insulin fibrillation by various biophysical methods. Insulin undergoes conformational changes under certain stress conditions leading to amyloid fibrils. Fibrillation of insulin poses a problem in its long-term storage, reducing its efficacy in treating type II diabetes. The dissociation of insulin oligomer to monomer is the key step for the onset of fibrillation. The time course of insulin fibrillation at 62°C using Thioflavin T fluorescence shows an increase in the lag time from 120 min without peptide to 236 min with peptide. Transmission electron micrographs show branched insulin fibrils in its absence and less inter-fibril association in its presence. Upon incubation at 62°C and pH 2.6, insulin lost some α-helical structure as seen by Fourier transformed infra-red spectroscopy (FT-IR), but if the peptide is added, secondary structure is almost fully maintained for 3 h, though lost partially at 4 h. FT-IR spectroscopy also shows that insulin forms the cross beta structure indicative of fibrils beyond 2 h, but in the presence of the peptide, α-helix retention is seen till 4 h. Both size exclusion chromatography and dynamic light scattering show that insulin primarily exists as trimer, whose conversion to a monomer is resisted by the peptide. Saturation transfer difference nuclear magnetic resonance confirms that the hydrophobic residues in the peptide are in close contact with an insulin hydrophobic groove. Molecular dynamics simulations in conjunction with principal component analyses reveal how the peptide interrupts insulin fibrillation. In vitro hemolytic activity of the peptide showed insignificant cytotoxicity against HT1080 cells. The insulin aggregation is probed due to the inter play of two key residues, PheB24 and TyrB26 monitored from molecular dynamics simulations studies. Further new peptide based leads may be developed from this nine residue peptide. PMID:24009675

  8. Use of a small peptide fragment as an inhibitor of insulin fibrillation process: a study by high and low resolution spectroscopy.

    PubMed

    Banerjee, Victor; Kar, Rajiv K; Datta, Aritreyee; Parthasarathi, Krupakar; Chatterjee, Subhrangsu; Das, Kali P; Bhunia, Anirban

    2013-01-01

    A non-toxic, nine residue peptide, NIVNVSLVK is shown to interfere with insulin fibrillation by various biophysical methods. Insulin undergoes conformational changes under certain stress conditions leading to amyloid fibrils. Fibrillation of insulin poses a problem in its long-term storage, reducing its efficacy in treating type II diabetes. The dissociation of insulin oligomer to monomer is the key step for the onset of fibrillation. The time course of insulin fibrillation at 62°C using Thioflavin T fluorescence shows an increase in the lag time from 120 min without peptide to 236 min with peptide. Transmission electron micrographs show branched insulin fibrils in its absence and less inter-fibril association in its presence. Upon incubation at 62°C and pH 2.6, insulin lost some α-helical structure as seen by Fourier transformed infra-red spectroscopy (FT-IR), but if the peptide is added, secondary structure is almost fully maintained for 3 h, though lost partially at 4 h. FT-IR spectroscopy also shows that insulin forms the cross beta structure indicative of fibrils beyond 2 h, but in the presence of the peptide, α-helix retention is seen till 4 h. Both size exclusion chromatography and dynamic light scattering show that insulin primarily exists as trimer, whose conversion to a monomer is resisted by the peptide. Saturation transfer difference nuclear magnetic resonance confirms that the hydrophobic residues in the peptide are in close contact with an insulin hydrophobic groove. Molecular dynamics simulations in conjunction with principal component analyses reveal how the peptide interrupts insulin fibrillation. In vitro hemolytic activity of the peptide showed insignificant cytotoxicity against HT1080 cells. The insulin aggregation is probed due to the inter play of two key residues, Phe(B24) and Tyr(B26) monitored from molecular dynamics simulations studies. Further new peptide based leads may be developed from this nine residue peptide. PMID:24009675

  9. IRAS Low Resolution Spectra of Asteroids

    NASA Technical Reports Server (NTRS)

    Cohen, Martin; Walker, Russell G.

    2002-01-01

    Optical/near-infrared studies of asteroids are based on reflected sunlight and surface albedo variations create broad spectral features, suggestive of families of materials. There is a significant literature on these features, but there is very little work in the thermal infrared that directly probes the materials emitting on the surfaces of asteroids. We have searched for and extracted 534 thermal spectra of 245 asteroids from the original Dutch (Groningen) archive of spectra observed by the IRAS Low Resolution Spectrometer (LRS). We find that, in general, the observed shapes of the spectral continua are inconsistent with that predicted by the standard thermal model used by IRAS. Thermal models such as proposed by Harris (1998) and Harris et al.(1998) for the near-earth asteroids with the "beaming parameter" in the range of 1.0 to 1.2 best represent the observed spectral shapes. This implies that the IRAS Minor Planet Survey (IMPS, Tedesco, 1992) and the Supplementary IMPS (SIMPS, Tedesco, et al., 2002) derived asteroid diameters are systematically underestimated, and the albedos are overestimated. We have tentatively identified several spectral features that appear to be diagnostic of at least families of materials. The variation of spectral features with taxonomic class hints that thermal infrared spectra can be a valuable tool for taxonomic classification of asteroids.

  10. Low Resolution Picture Transmission (LRPT) Demonstration System

    NASA Technical Reports Server (NTRS)

    Fong, Wai; Yeh, Pen-Shu; Sank, Victor; Nyugen, Xuan; Xia, Wei; Duran, Steve; Day, John H. (Technical Monitor)

    2002-01-01

    Low-Resolution Picture Transmission (LRPT) is a proposed standard for direct broadcast transmission of satellite weather images. This standard is a joint effort by the European Organization for the Exploitation of Meteorological Satellites (EUMETSAT) and the National Oceanic Atmospheric Administration (NOAA). As a digital transmission scheme, its purpose is to replace the current analog Automatic Picture Transmission (APT) system for use in the Meteorological Operational (METOP) satellites. Goddard Space Flight Center has been tasked to build an LRPT Demonstration System (LDS). It's main objective is to develop or demonstrate the feasibility of a low-cost receiver utilizing a Personal Computer (PC) as the primary processing component and determine the performance of the protocol in the simulated Radio Frequency (RF) environment. The approach would consist of two phases. In the phase 1, a Commercial-off-the-Shelf (COTS) Modulator-Demodulator (MODEM) board that would perform RF demodulation would be purchased allowing the Central Processing Unit (CPU) to perform the Consultative Committee for Space Data Systems (CCSDS) protocol processing. Also since the weather images are compressed the PC would perform the decompression. Phase 1 was successfully demonstrated on December 1997. Phase 2 consists of developing a high-fidelity receiver, transmitter and environment simulator. Its goal is to find out how the METOP Specification performs in a simulated noise environment in a cost-effective receiver. The approach would be to produce a receiver using as much software as possible to perform front-end processing to take advantage of the latest high-speed PCs. Thus the COTS MODEM used in Phase 1 is performing RF demodulation along with data acquisition providing data to the receiving software. Also, environment simulator is produced using the noise patterns generated by Institute for Telecommunications Sciences (ITS) from their noise environment study.

  11. The role of the eyes in processing an intact face and its scrambled image: a dense array ERP and low-resolution electromagnetic tomography (sLORETA) study.

    PubMed

    Cecchini, Marco; Aceto, Paola; Altavilla, Daniela; Palumbo, Letizia; Lai, Carlo

    2013-01-01

    The aim of the present study was to test whether the eyes of an intact face produced a specific brain response compared to the mouth, nose, or hair and whether their specificity was also maintained in a scrambled face. Fifteen subjects were asked to focus visual attention on global and single elements in intact faces and in their scrambled image. EEG data were recorded from 256-Hydrocel Geodesic Sensor-Net200. Event-related potentials (ERPs) analyses showed a difference between the intact face and the scrambled face from N170 component until 600 ms on the occipito-temporal montage and at 400-600 ms on the frontal montage. Only the eyes showed a difference between conditions (intact/scrambled face) at 500 ms. The most activated source detected by sLORETA was the right middle temporal gyrus (BA21) for both conditions and for all elements. Left BA21 resulted in significantly more activation in response to eyes in the intact face compared to the eyes in the scrambled face at 500 ms. The left BA21 has a central role in high-level visual processing and in understanding others' intentions. These findings suggest a specificity of the eyes and indicate that the eyes play the social and communicative role of comprehending the nonverbal intentions of others only when inserted in an intact face. PMID:23706064

  12. Low-resolution refinement tools in REFMAC5

    SciTech Connect

    Nicholls, Robert A.; Long, Fei; Murshudov, Garib N.

    2012-04-01

    Low-resolution refinement tools implemented in REFMAC5 are described, including the use of external structural restraints, helical restraints and regularized anisotropic map sharpening. Two aspects of low-resolution macromolecular crystal structure analysis are considered: (i) the use of reference structures and structural units for provision of structural prior information and (ii) map sharpening in the presence of noise and the effects of Fourier series termination. The generation of interatomic distance restraints by ProSMART and their subsequent application in REFMAC5 is described. It is shown that the use of such external structural information can enhance the reliability of derived atomic models and stabilize refinement. The problem of map sharpening is considered as an inverse deblurring problem and is solved using Tikhonov regularizers. It is demonstrated that this type of map sharpening can automatically produce a map with more structural features whilst maintaining connectivity. Tests show that both of these directions are promising, although more work needs to be performed in order to further exploit structural information and to address the problem of reliable electron-density calculation.

  13. Automated lung segmentation of low resolution CT scans of rats

    NASA Astrophysics Data System (ADS)

    Rizzo, Benjamin M.; Haworth, Steven T.; Clough, Anne V.

    2014-03-01

    Dual modality micro-CT and SPECT imaging can play an important role in preclinical studies designed to investigate mechanisms, progression, and therapies for acute lung injury in rats. SPECT imaging involves examining the uptake of radiopharmaceuticals within the lung, with the hypothesis that uptake is sensitive to the health or disease status of the lung tissue. Methods of quantifying lung uptake and comparison of right and left lung uptake generally begin with identifying and segmenting the lung region within the 3D reconstructed SPECT volume. However, identification of the lung boundaries and the fissure between the left and right lung is not always possible from the SPECT images directly since the radiopharmaceutical may be taken up by other surrounding tissues. Thus, our SPECT protocol begins with a fast CT scan, the lung boundaries are identified from the CT volume, and the CT region is coregistered with the SPECT volume to obtain the SPECT lung region. Segmenting rat lungs within the CT volume is particularly challenging due to the relatively low resolution of the images and the rat's unique anatomy. Thus, we have developed an automated segmentation algorithm for low resolution micro-CT scans that utilizes depth maps to detect fissures on the surface of the lung volume. The fissure's surface location is in turn used to interpolate the fissure throughout the lung volume. Results indicate that the segmentation method results in left and right lung regions consistent with rat lung anatomy.

  14. Low-resolution facial image restoration based on sparse representation

    NASA Astrophysics Data System (ADS)

    Li, Yuelong; Bian, Junjie; Feng, Jufu

    2011-11-01

    In this paper, a strategy of reconstructing high resolution facial image based on that of low resolution is put forward. Rather than only relying on low resolution input image, we construct a face representation dictionary based on training high resolution facial images to compensate for the information difference between low and high resolution images. This restoration is realized through enrolling a low resolution facial image dictionary which is acquired through directly downsampling the learned high resolution dictionary. After the representation coefficient vector of a low resolution input image on low resolution dictionary is obtained through l1-optimization algorithm, this coefficient can be transplanted into high resolution dictionary directly to restore the high resolution image corresponding to input face. This approach was validated on the Extended Yale database.

  15. A super resolution framework for low resolution document image OCR

    NASA Astrophysics Data System (ADS)

    Ma, Di; Agam, Gady

    2013-01-01

    Optical character recognition is widely used for converting document images into digital media. Existing OCR algorithms and tools produce good results from high resolution, good quality, document images. In this paper, we propose a machine learning based super resolution framework for low resolution document image OCR. Two main techniques are used in our proposed approach: a document page segmentation algorithm and a modified K-means clustering algorithm. Using this approach, by exploiting coherence in the document, we reconstruct from a low resolution document image a better resolution image and improve OCR results. Experimental results show substantial gain in low resolution documents such as the ones captured from video.

  16. Low resolution X-ray structure of γ-glutamyltranspeptidase from Bacillus licheniformis: opened active site cleft and a cluster of acid residues potentially involved in the recognition of a metal ion.

    PubMed

    Lin, Long-Liu; Chen, Yi-Yu; Chi, Meng-Chun; Merlino, Antonello

    2014-09-01

    γ-Glutamyltranspeptidases (γ-GTs) cleave the γ-glutamyl amide bond of glutathione and transfer the released γ-glutamyl group to water (hydrolysis) or acceptor amino acids (transpeptidation). These ubiquitous enzymes play a key role in the biosynthesis and degradation of glutathione, and in xenobiotic detoxification. Here we report the 3Å resolution crystal structure of Bacillus licheniformis γ-GT (BlGT) and that of its complex with l-Glu. X-ray structures confirm that BlGT belongs to the N-terminal nucleophilic hydrolase superfamily and reveal that the protein possesses an opened active site cleft similar to that reported for the homologous enzyme from Bacillus subtilis, but different from those observed for human γ-GT and for γ-GTs from other microorganisms. Data suggest that the binding of l-Glu induces a reordering of the C-terminal tail of BlGT large subunit and allow the identification of a cluster of acid residues that are potentially involved in the recognition of a metal ion. The role of these residues on the conformational stability of BlGT has been studied by characterizing the autoprocessing, enzymatic activity, chemical and thermal denaturation of four new Ala single mutants. The results show that replacement of Asp568 with an Ala affects both the autoprocessing and structural stability of the protein. PMID:24780583

  17. MEASURING ORGANIC MOLECULAR EMISSION IN DISKS WITH LOW-RESOLUTION SPITZER SPECTROSCOPY

    SciTech Connect

    Teske, Johanna K.; Najita, Joan R.; Carr, John S.; Pascucci, Ilaria; Apai, Daniel; Henning, Thomas E-mail: najita@noao.edu E-mail: pascucci@stsci.edu E-mail: henning@mpia.de

    2011-06-10

    We explore the extent to which Spitzer Infrared Spectrograph (IRS) spectra taken at low spectral resolution can be used in quantitative studies of organic molecular emission from disks surrounding low-mass young stars. We use Spitzer IRS spectra taken in both the high- and low-resolution modules for the same sources to investigate whether it is possible to define line indices that can measure trends in the strength of the molecular features in low-resolution data. We find that trends in the HCN emission strength seen in the high-resolution data can be recovered in low-resolution data. In examining the factors that influence the HCN emission strength, we find that the low-resolution HCN flux is modestly correlated with stellar accretion rate and X-ray luminosity. Correlations of this kind are perhaps expected based on recent observational and theoretical studies of inner disk atmospheres. Our results demonstrate the potential of using the large number of low-resolution disk spectra that reside in the Spitzer archive to study the factors that influence the strength of molecular emission from disks. Such studies would complement results for the much smaller number of circumstellar disks that have been observed at high resolution with IRS.

  18. THE COSMIC INFRARED BACKGROUND EXPERIMENT (CIBER): THE LOW RESOLUTION SPECTROMETER

    SciTech Connect

    Tsumura, K.; Arai, T.; Matsumoto, T.; Matsuura, S.; Murata, K.; Battle, J.; Bock, J.; Brown, S.; Lykke, K.; Smith, A.; Cooray, A.; Hristov, V.; Levenson, L. R.; Mason, P.; Keating, B.; Renbarger, T.; Kim, M. G.; Lee, D. H.; Nam, U. W.; Sullivan, I.; and others

    2013-08-15

    Absolute spectrophotometric measurements of diffuse radiation at 1 {mu}m to 2 {mu}m are crucial to our understanding of the radiative content of the universe from nucleosynthesis since the epoch of reionization, the composition and structure of the zodiacal dust cloud in our solar system, and the diffuse galactic light arising from starlight scattered by interstellar dust. The Low Resolution Spectrometer (LRS) on the rocket-borne Cosmic Infrared Background Experiment is a {lambda}/{Delta}{lambda} {approx} 15-30 absolute spectrophotometer designed to make precision measurements of the absolute near-infrared sky brightness between 0.75 {mu}m <{lambda} < 2.1 {mu}m. This paper presents the optical, mechanical, and electronic design of the LRS, as well as the ground testing, characterization, and calibration measurements undertaken before flight to verify its performance. The LRS is shown to work to specifications, achieving the necessary optical and sensitivity performance. We describe our understanding and control of sources of systematic error for absolute photometry of the near-infrared extragalactic background light.

  19. The Cosmic Infrared Background Experiment (CIBER): The Low Resolution Spectrometer

    NASA Astrophysics Data System (ADS)

    Tsumura, K.; Arai, T.; Battle, J.; Bock, J.; Brown, S.; Cooray, A.; Hristov, V.; Keating, B.; Kim, M. G.; Lee, D. H.; Levenson, L. R.; Lykke, K.; Mason, P.; Matsumoto, T.; Matsuura, S.; Murata, K.; Nam, U. W.; Renbarger, T.; Smith, A.; Sullivan, I.; Suzuki, K.; Wada, T.; Zemcov, M.

    2013-08-01

    Absolute spectrophotometric measurements of diffuse radiation at 1 μm to 2 μm are crucial to our understanding of the radiative content of the universe from nucleosynthesis since the epoch of reionization, the composition and structure of the zodiacal dust cloud in our solar system, and the diffuse galactic light arising from starlight scattered by interstellar dust. The Low Resolution Spectrometer (LRS) on the rocket-borne Cosmic Infrared Background Experiment is a λ/Δλ ~ 15-30 absolute spectrophotometer designed to make precision measurements of the absolute near-infrared sky brightness between 0.75 μm <λ < 2.1 μm. This paper presents the optical, mechanical, and electronic design of the LRS, as well as the ground testing, characterization, and calibration measurements undertaken before flight to verify its performance. The LRS is shown to work to specifications, achieving the necessary optical and sensitivity performance. We describe our understanding and control of sources of systematic error for absolute photometry of the near-infrared extragalactic background light.

  20. Functional Characterization and Low-Resolution Structure of an Endoglucanase Cel45A from the Filamentous Fungus Neurospora crassa OR74A: Thermostable Enzyme with High Activity Toward Lichenan and β-Glucan.

    PubMed

    Kadowaki, Marco Antonio Seiki; Camilo, Cesar Moises; Muniz, Amanda Bernardes; Polikarpov, Igor

    2015-06-01

    Biomass is the most abundant and short-term renewable natural resource on Earth whose recalcitrance toward enzymatic degradation represents significant challenge for a number of biotechnological applications. The not so abundant but critically necessary class of GH45 endoglucanases constitutes an essential component of tailored industrial enzyme cocktails because they randomly and internally cleave cellulose molecules. Moreover, GH45 glucanases are core constituents of major-brand detergent formulations as well as enzymatic aid components in the cotton processing industry, clipping unwanted cellulosic fibers from cotton (cellulosic)-based tissues. Here we report on a recombinant high-yield Neurospora crassa OR74A NcCel45A production system, a single-band GH45 endoglucanase purification, and a complete enzyme functional characterization. NcCel45A is a bimodular endoglucanase showing maximum activity at pH 6.0 and 60 °C, while most active against lichenan and β-glucans and lesser active toward filter paper, carboxymethylcellulose, and phosphoric acid-swollen cellulose. Gluco-oligosaccharide degradation fingerprinting experiments suggest cellopentaose as the minimal length substrate and ThermalFluor studies indicate that NcCel45A displays excellent stability at elevated temperatures up to 70 °C and pHs ranging from 5 to 9. Remarkably, we show that NcCel45A is uniquely resistant to a wide-range of organic solvents and small-angle X-ray scattering show a monkey-wrench molecular shape structure in solution, which indicates, unlike to other known cellulases, a non-fully extended conformation, thus conferring solvent protection. These NcCel45A unique enzymatic properties maybe key for specific industrial applications such as cotton fiber processing and detergent formulations. PMID:25711741

  1. Human mobility monitoring in very low resolution visual sensor network.

    PubMed

    Bo, Nyan Bo; Deboeverie, Francis; Eldib, Mohamed; Guan, Junzhi; Xie, Xingzhe; Niño, Jorge; Van Haerenborgh, Dirk; Slembrouck, Maarten; Van de Velde, Samuel; Steendam, Heidi; Veelaert, Peter; Kleihorst, Richard; Aghajan, Hamid; Philips, Wilfried

    2014-01-01

    This paper proposes an automated system for monitoring mobility patterns using a network of very low resolution visual sensors (30 × 30 pixels). The use of very low resolution sensors reduces privacy concern, cost, computation requirement and power consumption. The core of our proposed system is a robust people tracker that uses low resolution videos provided by the visual sensor network. The distributed processing architecture of our tracking system allows all image processing tasks to be done on the digital signal controller in each visual sensor. In this paper, we experimentally show that reliable tracking of people is possible using very low resolution imagery. We also compare the performance of our tracker against a state-of-the-art tracking method and show that our method outperforms. Moreover, the mobility statistics of tracks such as total distance traveled and average speed derived from trajectories are compared with those derived from ground truth given by Ultra-Wide Band sensors. The results of this comparison show that the trajectories from our system are accurate enough to obtain useful mobility statistics. PMID:25375754

  2. Human Mobility Monitoring in Very Low Resolution Visual Sensor Network

    PubMed Central

    Bo Bo, Nyan; Deboeverie, Francis; Eldib, Mohamed; Guan, Junzhi; Xie, Xingzhe; Niño, Jorge; Van Haerenborgh, Dirk; Slembrouck, Maarten; Van de Velde, Samuel; Steendam, Heidi; Veelaert, Peter; Kleihorst, Richard; Aghajan, Hamid; Philips, Wilfried

    2014-01-01

    This paper proposes an automated system for monitoring mobility patterns using a network of very low resolution visual sensors (30 × 30 pixels). The use of very low resolution sensors reduces privacy concern, cost, computation requirement and power consumption. The core of our proposed system is a robust people tracker that uses low resolution videos provided by the visual sensor network. The distributed processing architecture of our tracking system allows all image processing tasks to be done on the digital signal controller in each visual sensor. In this paper, we experimentally show that reliable tracking of people is possible using very low resolution imagery. We also compare the performance of our tracker against a state-of-the-art tracking method and show that our method outperforms. Moreover, the mobility statistics of tracks such as total distance traveled and average speed derived from trajectories are compared with those derived from ground truth given by Ultra-Wide Band sensors. The results of this comparison show that the trajectories from our system are accurate enough to obtain useful mobility statistics. PMID:25375754

  3. LORES: Low resolution shape program for the calculation of small angle scattering profiles for biological macromolecules in solution

    NASA Astrophysics Data System (ADS)

    Zhou, J.; Deyhim, A.; Krueger, S.; Gregurick, S. K.

    2005-08-01

    A program for determining the low resolution shape of biological macromolecules, based on the optimization of a small angle neutron scattering profile to experimental data, is presented. This program, termed LORES, relies on a Monte Carlo optimization procedure and will allow for multiple scattering length densities of complex structures. It is therefore more versatile than utilizing a form factor approach to produce low resolution structural models. LORES is easy to compile and use, and allows for structural modeling of biological samples in real time. To illustrate the effectiveness and versatility of the program, we present four specific biological examples, Apoferritin (shell model), Ribonuclease S (ellipsoidal model), a 10-mer dsDNA (duplex helix) and a construct of a 10-mer DNA/PNA duplex helix (heterogeneous structure). These examples are taken from protein and nucleic acid SANS studies, of both large and small scale structures. We find, in general, that our program will accurately reproduce the geometric shape of a given macromolecule, when compared with the known crystallographic structures. We also present results to illustrate the lower limit of the experimental resolution which the LORES program is capable of modeling. Program summaryTitle of program:LORES Catalogue identifier: ADVC Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVC Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland Computer:SGI Origin200, SGI Octane, SGI Linux, Intel Pentium PC Operating systems:UNIX64 6.5 and LINUX 2.4.7 Programming language used:C Memory required to execute with typical data:8 MB No. of lines in distributed program, including test data, etc.:2270 No. of bytes in distributed program, including test data, etc.:13 302 Distribution format:tar.gz External subprograms used:The entire code must be linked with the MATH library

  4. Low Resolution Face Recognition Across Variations in Pose and Illumination.

    PubMed

    Mudunuri, Sivaram Prasad; Biswas, Soma

    2016-05-01

    We propose a completely automatic approach for recognizing low resolution face images captured in uncontrolled environment. The approach uses multidimensional scaling to learn a common transformation matrix for the entire face which simultaneously transforms the facial features of the low resolution and the high resolution training images such that the distance between them approximates the distance had both the images been captured under the same controlled imaging conditions. Stereo matching cost is used to obtain the similarity of two images in the transformed space. Though this gives very good recognition performance, the time taken for computing the stereo matching cost is significant. To overcome this limitation, we propose a reference-based approach in which each face image is represented by its stereo matching cost from a few reference images. Experimental evaluation on the real world challenging databases and comparison with the state-of-the-art super-resolution, classifier based and cross modal synthesis techniques show the effectiveness of the proposed algorithm. PMID:27046843

  5. Low-Resolution Raman-Spectroscopy Combustion Thermometry

    NASA Technical Reports Server (NTRS)

    Nguyen, Quang-Viet; Kojima, Jun

    2008-01-01

    A method of optical thermometry, now undergoing development, involves low-resolution measurement of the spectrum of spontaneous Raman scattering (SRS) from N2 and O2 molecules. The method is especially suitable for measuring temperatures in high pressure combustion environments that contain N2, O2, or N2/O2 mixtures (including air). Methods based on SRS (in which scattered light is shifted in wavelength by amounts that depend on vibrational and rotational energy levels of laser-illuminated molecules) have been popular means of probing flames because they are almost the only methods that provide spatially and temporally resolved concentrations and temperatures of multiple molecular species in turbulent combustion. The present SRS-based method differs from prior SRS-based methods that have various drawbacks, a description of which would exceed the scope of this article. Two main differences between this and prior SRS-based methods are that it involves analysis in the frequency (equivalently, wavelength) domain, in contradistinction to analysis in the intensity domain in prior methods; and it involves low-resolution measurement of what amounts to predominantly the rotational Raman spectra of N2 and O2, in contradistinction to higher-resolution measurement of the vibrational Raman spectrum of N2 only in prior methods.

  6. Detecting aircraft with a low-resolution infrared sensor.

    PubMed

    Jakubowicz, Jérémie; Lefebvre, Sidonie; Maire, Florian; Moulines, Eric

    2012-06-01

    Existing computer simulations of aircraft infrared signature (IRS) do not account for dispersion induced by uncertainty on input data, such as aircraft aspect angles and meteorological conditions. As a result, they are of little use to estimate the detection performance of IR optronic systems; in this case, the scenario encompasses a lot of possible situations that must be indeed addressed, but cannot be singly simulated. In this paper, we focus on low-resolution infrared sensors and we propose a methodological approach for predicting simulated IRS dispersion of poorly known aircraft and performing aircraft detection on the resulting set of low-resolution infrared images. It is based on a sensitivity analysis, which identifies inputs that have negligible influence on the computed IRS and can be set at a constant value, on a quasi-Monte Carlo survey of the code output dispersion, and on a new detection test taking advantage of level sets estimation. This method is illustrated in a typical scenario, i.e., a daylight air-to-ground full-frontal attack by a generic combat aircraft flying at low altitude, over a database of 90,000 simulated aircraft images. Assuming a white noise or a fractional Brownian background model, detection performances are very promising. PMID:22588114

  7. Amyloids in solid-state nuclear magnetic resonance: potential causes of the usually low resolution

    PubMed Central

    Espargaró, Alba; Busquets, Maria Antònia; Estelrich, Joan; Sabate, Raimon

    2015-01-01

    Amyloids are non-crystalline and insoluble, which imply that the classical structural biology tools, ie, X-ray crystallography and solution nuclear magnetic resonance (NMR), are not suitable for their analysis. In the last years, solid-state NMR (ssNMR) has emerged as an alternative tool to decrypt the structural signatures of amyloid fibrils, providing major contributions to our understanding of molecular structures of amyloids such as β-amyloid peptide associated with Alzheimer’s disease or fungal prions, among others. Despite this, the wide majority of amyloid fibrils display low resolution by ssNMR. Usually, this low resolution has been attributed to a high disorder or polymorphism of the fibrils, suggesting the existence of diverse elementary β-sheet structures. Here, we propose that a single β-sheet structure could be responsible for the broadening of the line widths in the ssNMR spectra. Although the fibrils and fibers consist of a single elementary structure, the angle of twist of each individual fibril in the mature fiber depends on the number of individual fibrils as well as the fibril arrangement in the final mature fiber. Thus, a wide range of angles of twist could be observed in the same amyloid sample. These twist variations involve changes in amino acid alignments that could be enough to limit the ssNMR resolution. PMID:26635473

  8. An Analysis of the Automated Meteorological Profiling System Low Resolution Flight Element

    NASA Technical Reports Server (NTRS)

    Leahy, Frank B.; Overbey, B. Glenn

    2003-01-01

    A study was conducted to determine the quality of thermodynamic and wind data measured by or derived from the Low Resolution Flight Element (LRFE) of the Automated Meteorological Profiling System (AMPS). The AMPS LRFE replaced the Meteorological Sounding System (MSS), which was used to provide vertical profiles of thermodynamic and low-resolution wind data in support of spacecraft launch operations at the Cape Canaveral Air Force Station (CCAFS) and NASA Kennedy Space Center (KSC), Florida. Air temperature, relative humidity, and height, which are directly measured by the LRFE, are used to derive air pressure and density. Test flights were conducted where an LRFE sonde and an MSS sonde were attached to the same balloon and the two profiles were compared. MSS data was used as the standard reference data. The objective of the thermodynamic testing was to determine a) if the LRFE met Space Shuttle Program (SSP) accuracy requirements outlined in the Space Shuttle Launch and Landing Program Requirements Document (PRD) and/or, b) if the LRFE met or exceeded MSS data quality. AMPS uses the Global Positioning System (GPS) to determine wind speed and direction. In order to provide a basis for comparison, either an AMPS High Resolution Flight Element (HRFE) or a radar tracked Jimsphere was released simultaneously with each AMPS LRFE at CCAFS. The goal of these tests was to determine if the LRFE wind data met the requirement for low-resolution wind data defined in the Shuttle PRD. Based on the available data, the LRFE is shown to produce more consistent thermodynamic measurements than the MSS. The LRFE is also shown to meet the Shuttle PRD requirements for low resolution wind data.

  9. Facial identification in very low-resolution images simulating prosthetic vision

    NASA Astrophysics Data System (ADS)

    Chang, M. H.; Kim, H. S.; Shin, J. H.; Park, K. S.

    2012-08-01

    Familiar facial identification is important to blind or visually impaired patients and can be achieved using a retinal prosthesis. Nevertheless, there are limitations in delivering the facial images with a resolution sufficient to distinguish facial features, such as eyes and nose, through multichannel electrode arrays used in current visual prostheses. This study verifies the feasibility of familiar facial identification under low-resolution prosthetic vision and proposes an edge-enhancement method to deliver more visual information that is of higher quality. We first generated a contrast-enhanced image and an edge image by applying the Sobel edge detector and blocked each of them by averaging. Then, we subtracted the blocked edge image from the blocked contrast-enhanced image and produced a pixelized image imitating an array of phosphenes. Before subtraction, every gray value of the edge images was weighted as 50% (mode 2), 75% (mode 3) and 100% (mode 4). In mode 1, the facial image was blocked and pixelized with no further processing. The most successful identification was achieved with mode 3 at every resolution in terms of identification index, which covers both accuracy and correct response time. We also found that the subjects recognized a distinctive face especially more accurately and faster than the other given facial images even under low-resolution prosthetic vision. Every subject could identify familiar faces even in very low-resolution images. And the proposed edge-enhancement method seemed to contribute to intermediate-stage visual prostheses.

  10. Enhanced Landmine Detection from Low Resolution IR Image Sequences

    NASA Astrophysics Data System (ADS)

    Wang, Tiesheng; Gu, Irene Yu-Hua; Tjahjadi, Tardi

    We deal with the problem of landmine field detection using low-resolution infrared (IR) image sequences measured from airborne or vehicle-borne passive IR cameras. The proposed scheme contains two parts: a) employ a multi-scale detector, i.e., a special type of isotropic bandpass filters, to detect landmine candidates in each frame; b) enhance landmine detection through seeking maximum consensus of corresponding landmine candidates over image frames. Experiments were conducted on several IR image sequences measured from airborne and vehicle-borne cameras, where some results are included. As shown in our experiments, the landmine signatures have been significantly enhanced using the proposed scheme, and automatic detection results are reasonably good. These methods can therefore be applied to assisting humanitarian demining work for landmine field detection.

  11. A low-resolution 3D holographic volumetric display

    NASA Astrophysics Data System (ADS)

    Khan, Javid; Underwood, Ian; Greenaway, Alan; Halonen, Mikko

    2010-05-01

    A simple low resolution volumetric display is presented, based on holographic volume-segments. The display system comprises a proprietary holographic screen, laser projector, associated optics plus a control unit. The holographic screen resembles a sheet of frosted glass about A4 in size (20x30cm). The holographic screen is rear-illuminated by the laser projector, which is in turn driven by the controller, to produce simple 3D images that appear outside the plane of the screen. A series of spatially multiplexed and interleaved interference patterns are pre-encoded across the surface of the holographic screen. Each illumination pattern is capable of reconstructing a single holographic volume-segment. Up to nine holograms are multiplexed on the holographic screen in a variety of configurations including a series of numeric and segmented digits. The demonstrator has good results under laboratory conditions with moving colour 3D images in front of or behind the holographic screen.

  12. Model-building strategies for low-resolution X-ray crystallographic data

    SciTech Connect

    Karmali, Anjum M.; Blundell, Tom L.; Furnham, Nicholas

    2009-02-01

    Interpretation of low-resolution X-ray crystallographic data can prove to be a difficult task. The challenges faced in electron-density interpretation, the strategies that have been employed to overcome them and developments to automate the process are reviewed. The interpretation of low-resolution X-ray crystallographic data proves to be challenging even for the most experienced crystallographer. Ambiguity in the electron-density map makes main-chain tracing and side-chain assignment difficult. However, the number of structures solved at resolutions poorer than 3.5 Å is growing rapidly and the structures are often of high biological interest and importance. Here, the challenges faced in electron-density interpretation, the strategies that have been employed to overcome them and developments to automate the process are reviewed. The methods employed in model generation from electron microscopy, which share many of the same challenges in providing high-confidence models of macromolecular structures and assemblies, are also considered.

  13. Pose-robust recognition of low-resolution face images.

    PubMed

    Biswas, Soma; Aggarwal, Gaurav; Flynn, Patrick J; Bowyer, Kevin W

    2013-12-01

    Face images captured by surveillance cameras usually have poor resolution in addition to uncontrolled poses and illumination conditions, all of which adversely affect the performance of face matching algorithms. In this paper, we develop a completely automatic, novel approach for matching surveillance quality facial images to high-resolution images in frontal pose, which are often available during enrollment. The proposed approach uses multidimensional scaling to simultaneously transform the features from the poor quality probe images and the high-quality gallery images in such a manner that the distances between them approximate the distances had the probe images been captured in the same conditions as the gallery images. Tensor analysis is used for facial landmark localization in the low-resolution uncontrolled probe images for computing the features. Thorough evaluation on the Multi-PIE dataset and comparisons with state-of-the-art super-resolution and classifier-based approaches are performed to illustrate the usefulness of the proposed approach. Experiments on surveillance imagery further signify the applicability of the framework. We also show the usefulness of the proposed approach for the application of tracking and recognition in surveillance videos. PMID:24136439

  14. Cartography of asteroids and comet nuclei from low resolution data

    NASA Technical Reports Server (NTRS)

    Stooke, Philip J.

    1992-01-01

    High resolution images of non-spherical objects, such as Viking images of Phobos and the anticipated Galileo images of Gaspra, lend themselves to conventional planetary cartographic procedures: control network analysis, stereophotogrammetry, image mosaicking in 2D or 3D, and airbrush mapping. There remains the problem of a suitable map projection for bodies which are extremely elongated or irregular in shape. Many bodies will soon be seen at lower resolution (5-30 pixels across the disk) in images from speckle interferometry, the Hubble Space Telescope, ground-based radar, distinct spacecraft encounters, and closer images degraded by smear. Different data with similar effective resolutions are available from stellar occultations, radar or lightcurve convex hulls, lightcurve modeling of albedo variations, and cometary jet modeling. With such low resolution, conventional methods of shape determination will be less useful or will fail altogether, leaving limb and terminator topography as the principal sources of topographic information. A method for shape determination based on limb and terminator topography was developed. It has been applied to the nucleus of Comet Halley and the jovian satellite Amalthea. The Amalthea results are described to give an example of the cartographic possibilities and problems of anticipated data sets.

  15. Uncertainty in Trajectory Calculations Due to Low Resolution Meteorological Data.

    NASA Astrophysics Data System (ADS)

    Kahl, Jonathan D.; Samson, Perry J.

    1986-12-01

    Meteorological observations conducted during the Cross Appalachian Tracer Experiment (CAPTEX) were utilized to quantify the uncertainty in boundary layer trajectory calculations due to low-resolution meteorological data [the current National Weather Service (NWS) rawinsonde network). Evaluation of several spatial and temporal interpolation techniques against high-resolution measurements revealed mean absolute errors of 2-4 m s1 in estimation of horizontal wind components.A trajectory of errors procedure is introduced that allows the quantification of probable errors in transport calculation due to imprecise interpolation. Our results, based on the observed distributions of spatial and temporal interpolation errors during CAPTEX, indicate dust boundary layer trajectories calculated using the current NWS network with 12 h resolution contain a 50% chance of exceeding horizontal displacement errors of 350 km after 72 h travel time. An increase in spatial resolution is shown to improve the accuracy of trajectory calculations more than an increase in temporal resolution. These results are representative of relatively undisturbed flow in the northeastern United States and southern Canada and do not include the possible effects of nonindependent trajectory errors.

  16. A Convenient Low-Resolution NMR Method for the Determination of the Molecular Weight of Soybean Oil-Based Polymers

    Technology Transfer Automated Retrieval System (TEKTRAN)

    By studying a series of soybean oil based polymers, using low resolution nuclear magnetic resonance (NMR) spectroscopy, an easy method to study molecular weight was developed. The relationship between a polymer’s molecular weight and the instrument’s response can be correlated in a linear relations...

  17. Autonomous Motion Segmentation of Multiple Objects in Low Resolution Video Using Variational Level Sets

    SciTech Connect

    Moelich, M

    2003-11-18

    This report documents research that was done during a ten week internship in the Sapphire research group at the Lawrence Livermore National Laboratory during the Summer of 2003. The goal of the study was to develop an algorithm that is capable of isolating (segmenting) moving objects in low resolution video sequences. This capability is currently being developed by the Sapphire research group as the first stage in a longer term video data mining project. This report gives a chronological account of what ideas were tried in developing the algorithm and what was learned from each attempt. The final version of the algorithm, which is described in detail, gives good results and is fast.

  18. TGS[underscore]FIT: Image reconstruction software for quantitative, low-resolution tomographic assays

    SciTech Connect

    Estep, R J

    1993-01-01

    We developed the computer program TGS[underscore]FIT to aid in researching the tomographic gamma scanner method of nondestructive assay. This software, written in C-programming, language, implements a full Beer's Law attenuation correction in reconstructing low-resolution emission tomograms. The attenuation coefficients for the corrections are obtained by reconstructing a transmission tomogram of the same resolution. The command-driven interface, combined with (crude) simulation capabilities and command file control, allows design studies to be performed in a semi-automated manner.

  19. Investigating short wavelength correlated errors on low resolution mode altimetry

    NASA Astrophysics Data System (ADS)

    Poisson, Jean-Christophe; Thibaut, Pierre; Dibarboure, Gérald; Labroue, Sylvie; Lasne, Yannick; Boy, François; Picot, Nicolas

    2013-04-01

    Although conventional radar altimetry products (Jason1, Jason2, LRM CRYOSAT2, etc) have a spatial resolution as high as 300 m, the observation of ocean scales smaller than 100 km is limited by the existence of a "spectral hump", i.e. a geographically coherent error. In the frame of the future altimetry missions (SAR for Cryosat -2 and Sentinel-3 missions and interferometry for the SWOT mission) it becomes crucial to investigate again and to better understand the signals obtained at small scales by conventional altimeter missions. Through an analysis of simulations, we show that heterogeneous backscattering scenes can result in the corruption of the altimeter waveforms and retracked parameters. The retrackers used in current ground processors cannot well fit the Brown model during backscattering events because this model has been designed for a homogeneous scene. The error is also propagated along-track because of the size and shape of the low resolution mode (LRM) disc-shaped footprint. The hump phenomenon is shown to be almost ubiquitous in the ocean, yet more intense at low latitudes and in the Indian Ocean and Western Pacific Ocean, where backscattering events are more frequent. Its overall signature could be a Gaussian-like random signal smooth for wavelengths smaller than 15 km, i.e. white noise on 1 Hz products. The analysis of current data from 5 altimetry missions highlights the influence of the instrument design and altitude, and the influence of the retracker used. The spectral hump is a systematic response to random events and it is possible to mitigate it with new processing. Simulations and geographically limited datasets from the synthetic aperture radar mode (SARM) of Cryosat-2 show that the thin stripe-shaped synthetic footprint of SARM might be less sensitive to the artifact.

  20. Improved image reconstruction of low-resolution multichannel phase contrast angiography.

    PubMed

    P Krishnan, Akshara; Joy, Ajin; Paul, Joseph Suresh

    2016-01-01

    In low-resolution phase contrast magnetic resonance angiography, the maximum intensity projected channel images will be blurred with consequent loss of vascular details. The channel images are enhanced using a stabilized deblurring filter, applied to each channel prior to combining the individual channel images. The stabilized deblurring is obtained by the addition of a nonlocal regularization term to the reverse heat equation, referred to as nonlocally stabilized reverse diffusion filter. Unlike reverse diffusion filter, which is highly unstable and blows up noise, nonlocal stabilization enhances intensity projected parallel images uniformly. Application to multichannel vessel enhancement is illustrated using both volunteer data and simulated multichannel angiograms. Robustness of the filter applied to volunteer datasets is shown using statistically validated improvement in flow quantification. Improved performance in terms of preserving vascular structures and phased array reconstruction in both simulated and real data is demonstrated using structureness measure and contrast ratio. PMID:26835501

  1. Hobby-Eberly Telescope low-resolution spectrograph

    NASA Astrophysics Data System (ADS)

    Hill, Gary J.; Nicklas, Harald E.; MacQueen, Phillip J.; Tejada, Carlos; Cobos Duenas, Francisco J.; Mitsch, Wolfgang

    1998-07-01

    The Hobby-Eberly Telescope (HET) is a revolutionary large telescope of 9.2 meter aperture, located in West Texas at McDonald Observatory. First light was obtained on December 11, 1996. The start of scientific operations is expected in the late summer of 1998. The Low Resolution Spectrograph [LRS, an international collaboration between the University of Texas at Austin (UT), the Instituto de Astronomia de la Universidad Nacional Autonoma de Mexico (IAUNAM), Stanford University, Ludwig-Maximillians-Universitat, Munich (USM), and Georg- August-Universitat, Gottingen (USG)] is a high throughput, imaging spectrograph which rides on the HET tracker at prime focus. The LRS will be the first HET facility instrument. The remote location and the tight space and weight constraints make the LRS a challenging instrument, built on a limited budget. The optics were partially constructed in Mexico at IAUNAM, the mechanics in Germany, and the camera and CCD system in Texas. The LRS is a grism spectrograph with three modes of operation: imaging, longslit, and multi-object. The field of view of the HET is 4 arcmin in diameter, and the LRS will have a 13-slitlet Multi Object Spectroscopy (MOS) unit covering this field. The MOS unit is based on miniature components and is remotely configurable under computer control. Resolving powers between R equals (lambda) /(Delta) (lambda) approximately 600 and 3000 with a 1 arcsecond wide slit will be achieved with a variety of grisms, of which two can be carried by the instrument at any one time. The CCD is a Ford Aerospace 3072 X 1024 device with 15 micrometer pixels, and the image scale is approximately 0.25 arcsec per pixel. Here we present a detailed description of the LRS, and provide an overview of the optical and mechanical aspects of its design (which are discussed in detail elsewhere in these proceedings). Fabrication, assembly, and testing of the LRS will be completed by mid 1998. First light for the LRS on the HET is expected in the

  2. Progress in low-resolution ab initio phasing with CrowdPhase

    PubMed Central

    Jorda, Julien; Sawaya, Michael R.; Yeates, Todd O.

    2016-01-01

    Ab initio phasing by direct computational methods in low-resolution X-ray crystallography is a long-standing challenge. A common approach is to consider it as two subproblems: sampling of phase space and identification of the correct solution. While the former is amenable to a myriad of search algorithms, devising a reliable target function for the latter problem remains an open question. Here, recent developments in CrowdPhase, a collaborative online game powered by a genetic algorithm that evolves an initial population of individuals with random genetic make-up (i.e. random phases) each expressing a phenotype in the form of an electron-density map, are presented. Success relies on the ability of human players to visually evaluate the quality of these maps and, following a Darwinian survival-of-the-fittest concept, direct the search towards optimal solutions. While an initial study demonstrated the feasibility of the approach, some important crystallographic issues were overlooked for the sake of simplicity. To address these, the new CrowdPhase includes consideration of space-group symmetry, a method for handling missing amplitudes, the use of a map correlation coefficient as a quality metric and a solvent-flattening step. Performances of this installment are discussed for two low-resolution test cases based on bona fide diffraction data. PMID:26960132

  3. Progress in low-resolution ab initio phasing with CrowdPhase.

    PubMed

    Jorda, Julien; Sawaya, Michael R; Yeates, Todd O

    2016-03-01

    Ab initio phasing by direct computational methods in low-resolution X-ray crystallography is a long-standing challenge. A common approach is to consider it as two subproblems: sampling of phase space and identification of the correct solution. While the former is amenable to a myriad of search algorithms, devising a reliable target function for the latter problem remains an open question. Here, recent developments in CrowdPhase, a collaborative online game powered by a genetic algorithm that evolves an initial population of individuals with random genetic make-up (i.e. random phases) each expressing a phenotype in the form of an electron-density map, are presented. Success relies on the ability of human players to visually evaluate the quality of these maps and, following a Darwinian survival-of-the-fittest concept, direct the search towards optimal solutions. While an initial study demonstrated the feasibility of the approach, some important crystallographic issues were overlooked for the sake of simplicity. To address these, the new CrowdPhase includes consideration of space-group symmetry, a method for handling missing amplitudes, the use of a map correlation coefficient as a quality metric and a solvent-flattening step. Performances of this installment are discussed for two low-resolution test cases based on bona fide diffraction data. PMID:26960132

  4. Multi-centre analysis of incidental findings on low-resolution CT attenuation correction images

    PubMed Central

    Lawson, R; Kane, T; Elias, M; Howes, A; Birchall, J; Hogg, P

    2014-01-01

    Objective: To review new incidental findings detected on low-resolution CT attenuation correction (CTAC) images acquired during single-photon emission CT (SPECT-CT) myocardial perfusion imaging (MPI) and to determine whether the CTAC images had diagnostic value and warrant reporting. Methods: A multicentre study was performed in four UK nuclear medicine departments. CTAC images acquired as part of MPI performed using SPECT were evaluated to identify incidental findings. New findings considered to be clinically significant were evaluated further. Positive predictive value (PPV) was determined at the time of definitive diagnosis. Results: Of 1819 patients studied, 497 (27.3%) had a positive CTAC finding. 51 (2.8%) patients had findings that were clinically significant at the time of the CTAC report and had not been previously diagnosed. Only four (0.2%) of these were potentially detrimental to patient outcome. Conclusion: One centre had a PPV of 0%, and the study suggests that these CTAC images should not be reported. Two centres with more modern equipment had low PPVs of 0% and 6%, respectively, and further research is suggested prior to drawing a conclusion. The centre with best quality CT had a PPV of 67%, and the study suggests that CTAC images from this equipment should be reported. Advances in knowledge: This study is unique compared with previous studies that have reported only the potential to identify incidental findings on low-resolution CT images. This study both identifies and evaluates new clinically significant incidental findings, and it demonstrates that the benefit of reporting the CTAC images depends on the type of equipment used. PMID:25135310

  5. J-PAS : Low-resolution (R ~ 50) spectroscopy covering 8000 deg2

    NASA Astrophysics Data System (ADS)

    López-Sanjuan, C.; Cenarro, A. J.; Díaz-García, L. A.; Muniesa, D. J.; San Roman, I.; Varela, J.; Viironen, K.

    2015-02-01

    We present the ambitious project J-PAS, that will cover 8000 deg2 of the northern sky with 54 narrow-band (~145Å) contiguous filters, all of them in the optical range (3700Å-9200Å). J-PAS will provide a low resolution spectra (R ~ 50) in every pixel of the northern sky by 2020, leading to excellent photometric redshifts (0.3% uncertainty) of 100 million sources. J-PAS will permit the study of the 2D properties of nearby galaxies with unprecedented statistics. Some viable studies are the distribution of the star formation rate traced by Hα, the stellar populations gradients in elliptical galaxies up to a few effective radii, or the impact of environment in galaxy properties. In summary, J-PAS will bring a superb data set for 3D analysis in the local Universe.

  6. Single-Shot Rotational Raman Thermometry for Turbulent Flames Using a Low-Resolution Bandwidth Technique

    NASA Technical Reports Server (NTRS)

    Kojima, Jun; Nguyen, Quang-Viet

    2007-01-01

    An alternative optical thermometry technique that utilizes the low-resolution (order 10(exp 1)/cm) pure-rotational spontaneous Raman scattering of air is developed to aid single-shot multiscalar measurements in turbulent combustion studies. Temperature measurements are realized by correlating the measured envelope bandwidth of the pure-rotational manifold of the N2/O2 spectrum with a theoretical prediction of a species-weighted bandwidth. By coupling this thermometry technique with conventional vibrational Raman scattering for species determination, we demonstrate quantitative spatially resolved, single-shot measurements of the temperature and fuel/oxidizer concentrations in a high-pressure turbulent Cf4-air flame. Our technique provides not only an effective means of validating other temperature measurement methods, but also serves as a secondary thermometry technique in cases where the anti-Stokes vibrational N2 Raman signals are too low for a conventional vibrational temperature analysis.

  7. An unsupervised classification method for inferring original case locations from low-resolution disease maps

    PubMed Central

    Brownstein, John S; Cassa, Christopher A; Kohane, Isaac S; Mandl, Kenneth D

    2006-01-01

    Background Widespread availability of geographic information systems software has facilitated the use of disease mapping in academia, government and private sector. Maps that display the address of affected patients are often exchanged in public forums, and published in peer-reviewed journal articles. As previously reported, a search of figure legends in five major medical journals found 19 articles from 1994–2004 that identify over 19,000 patient addresses. In this report, a method is presented to evaluate whether patient privacy is being breached in the publication of low-resolution disease maps. Results To demonstrate the effect, a hypothetical low-resolution map of geocoded patient addresses was created and the accuracy with which patient addresses can be resolved is described. Through georeferencing and unsupervised classification of the original image, the method precisely re-identified 26% (144/550) of the patient addresses from a presentation quality map and 79% (432/550) from a publication quality map. For the presentation quality map, 99.8% of the addresses were within 70 meters (approximately one city block length) of the predicted patient location, 51.6% of addresses were identified within five buildings, 70.7% within ten buildings and 93% within twenty buildings. For the publication quality map, all addresses were within 14 meters and 11 buildings of the predicted patient location. Conclusion This study demonstrates that lowering the resolution of a map displaying geocoded patient addresses does not sufficiently protect patient addresses from re-identification. Guidelines to protect patient privacy, including those of medical journals, should reflect policies that ensure privacy protection when spatial data are displayed or published. PMID:17156451

  8. Robust vehicle detection in low-resolution aerial imagery

    NASA Astrophysics Data System (ADS)

    Sahli, Samir; Ouyang, Yueh; Sheng, Yunlong; Lavigne, Daniel A.

    2010-04-01

    We propose a feature-based approach for vehicle detection in aerial imagery with 11.2 cm/pixel resolution. The approach is free of all constraints related to the vehicles appearance. The scale-invariant feature transform (SIFT) is used to extract keypoints in the image. The local structure in the neighbouring of the SIFT keypoints is described by 128 gradient orientation based features. A Support Vector Machine is used to create a model which is able to predict if the SIFT keypoints belong to or not to car structures in the image. The collection of SIFT keypoints with car label are clustered in the geometric space into subsets and each subset is associated to one car. This clustering is based on the Affinity Propagation algorithm modified to take into account specific spatial constraint related to geometry of cars at the given resolution.

  9. Low-Resolution Spectroscopy of Primitive Asteroids: Progress Report for SARA/VSU Survey

    NASA Technical Reports Server (NTRS)

    Leake, M. A.; Nogues, J. P.; Gaines, J. K.; Looper, J. K.; Freitas, K. A.

    2001-01-01

    Progress on a low-resolution survey of primitive C-class asteroids continues using new equipment (and its associated problems) to understand aqueous alteration in the solar system. Additional information is contained in the original extended abstract.

  10. High Resolution Image Reconstruction from Projection of Low Resolution Images DIffering in Subpixel Shifts

    NASA Technical Reports Server (NTRS)

    Mareboyana, Manohar; Le Moigne-Stewart, Jacqueline; Bennett, Jerome

    2016-01-01

    In this paper, we demonstrate a simple algorithm that projects low resolution (LR) images differing in subpixel shifts on a high resolution (HR) also called super resolution (SR) grid. The algorithm is very effective in accuracy as well as time efficiency. A number of spatial interpolation techniques using nearest neighbor, inverse-distance weighted averages, Radial Basis Functions (RBF) etc. used in projection yield comparable results. For best accuracy of reconstructing SR image by a factor of two requires four LR images differing in four independent subpixel shifts. The algorithm has two steps: i) registration of low resolution images and (ii) shifting the low resolution images to align with reference image and projecting them on high resolution grid based on the shifts of each low resolution image using different interpolation techniques. Experiments are conducted by simulating low resolution images by subpixel shifts and subsampling of original high resolution image and the reconstructing the high resolution images from the simulated low resolution images. The results of accuracy of reconstruction are compared by using mean squared error measure between original high resolution image and reconstructed image. The algorithm was tested on remote sensing images and found to outperform previously proposed techniques such as Iterative Back Projection algorithm (IBP), Maximum Likelihood (ML), and Maximum a posterior (MAP) algorithms. The algorithm is robust and is not overly sensitive to the registration inaccuracies.

  11. CARMENES input catalogue of M dwarfs. I. Low-resolution spectroscopy with CAFOS

    NASA Astrophysics Data System (ADS)

    Alonso-Floriano, F. J.; Morales, J. C.; Caballero, J. A.; Montes, D.; Klutsch, A.; Mundt, R.; Cortés-Contreras, M.; Ribas, I.; Reiners, A.; Amado, P. J.; Quirrenbach, A.; Jeffers, S. V.

    2015-05-01

    Context. CARMENES is a stabilised, high-resolution, double-channel spectrograph at the 3.5 m Calar Alto telescope. It is optimally designed for radial-velocity surveys of M dwarfs with potentially habitable Earth-mass planets. Aims: We prepare a list of the brightest, single M dwarfs in each spectral subtype observable from the northern hemisphere, from which we will select the best planet-hunting targets for CARMENES. Methods: In this first paper on the preparation of our input catalogue, we compiled a large amount of public data and collected low-resolution optical spectroscopy with CAFOS at the 2.2 m Calar Alto telescope for 753 stars. We derived accurate spectral types using a dense grid of standard stars, a double least-squares minimisation technique, and 31 spectral indices previously defined by other authors. Additionally, we quantified surface gravity, metallicity, and chromospheric activity for all the stars in our sample. Results: We calculated spectral types for all 753 stars, of which 305 are new and 448 are revised. We measured pseudo-equivalent widths of Hα for all the stars in our sample, concluded that chromospheric activity does not affect spectral typing from our indices, and tabulated 49 stars that had been reported to be young stars in open clusters, moving groups, and stellar associations. Of the 753 stars, two are new subdwarf candidates, three are T Tauri stars, 25 are giants, 44 are K dwarfs, and 679 are M dwarfs. Many of the 261 investigated dwarfs in the range M4.0-8.0 V are among the brightest stars known in their spectral subtype. Conclusions: This collection of low-resolution spectroscopic data serves as a candidate target list for the CARMENES survey and can be highly valuable for other radial-velocity surveys of M dwarfs and for studies of cool dwarfs in the solar neighbourhood. Full Tables A.1, A.2, and A.3 are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (ftp://130.79.128.5) or via http://cdsarc

  12. [The radial velocity measurement accuracy of different spectral type low resolution stellar spectra at different signal-to-noise ratio].

    PubMed

    Wang, Feng-Fei; Luo, A-Li; Zhao, Yong-Heng

    2014-02-01

    The radial velocity of the star is very important for the study of the dynamics structure and chemistry evolution of the Milky Way, is also an useful tool for looking for variable or special objects. In the present work, we focus on calculating the radial velocity of different spectral types of low-resolution stellar spectra by adopting a template matching method, so as to provide effective and reliable reference to the different aspects of scientific research We choose high signal-to-noise ratio (SNR) spectra of different spectral type stellar from the Sloan Digital Sky Survey (SDSS), and add different noise to simulate the stellar spectra with different SNR. Then we obtain theradial velocity measurement accuracy of different spectral type stellar spectra at different SNR by employing a template matching method. Meanwhile, the radial velocity measurement accuracy of white dwarf stars is analyzed as well. We concluded that the accuracy of radial velocity measurements of early-type stars is much higher than late-type ones. For example, the 1-sigma standard error of radial velocity measurements of A-type stars is 5-8 times as large as K-type and M-type stars. We discuss the reason and suggest that the very narrow lines of late-type stars ensure the accuracy of measurement of radial velocities, while the early-type stars with very wide Balmer lines, such as A-type stars, become sensitive to noise and obtain low accuracy of radial velocities. For the spectra of white dwarfs stars, the standard error of radial velocity measurement could be over 50 km x s(-1) because of their extremely wide Balmer lines. The above conclusion will provide a good reference for stellar scientific study. PMID:24822441

  13. Lamost Observations in the Kepler Field. I. Database of Low-resolution Spectra

    NASA Astrophysics Data System (ADS)

    De Cat, P.; Fu, J. N.; Ren, A. B.; Yang, X. H.; Shi, J. R.; Luo, A. L.; Yang, M.; Wang, J. L.; Zhang, H. T.; Shi, H. M.; Zhang, W.; Dong, Subo; Catanzaro, G.; Corbally, C. J.; Frasca, A.; Gray, R. O.; Molenda-Żakowicz, J.; Uytterhoeven, K.; Briquet, M.; Bruntt, H.; Frandsen, S.; Kiss, L.; Kurtz, D. W.; Marconi, M.; Niemczura, E.; Østensen, R. H.; Ripepi, V.; Smalley, B.; Southworth, J.; Szabó, R.; Telting, J. H.; Karoff, C.; Silva Aguirre, V.; Wu, Y.; Hou, Y. H.; Jin, G.; Zhou, X. L.

    2015-09-01

    The nearly continuous light curves with micromagnitude precision provided by the space mission Kepler are revolutionizing our view of pulsating stars. They have revealed a vast sea of low-amplitude pulsation modes that were undetectable from Earth. The long time base of Kepler light curves allows for the accurate determination of the frequencies and amplitudes of pulsation modes needed for in-depth asteroseismic modeling. However, for an asteroseismic study to be successful, the first estimates of stellar parameters need to be known and they cannot be derived from the Kepler photometry itself. The Kepler Input Catalog provides values for the effective temperature, surface gravity, and metallicity, but not always with sufficient accuracy. Moreover, information on the chemical composition and rotation rate is lacking. We are collecting low-resolution spectra for objects in the Kepler field of view with the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (lamost, Xinglong observatory, China). All of the requested fields have now been observed at least once. In this paper, we describe those observations and provide a useful database for the whole astronomical community. ) located at the Xinglong observatory, China.

  14. Temperatures and metallicities of M giants in the Galactic bulge from low-resolution K-band spectra

    NASA Astrophysics Data System (ADS)

    Schultheis, M.; Ryde, N.; Nandakumar, G.

    2016-04-01

    Context. With the existing and upcoming large multifibre low-resolution spectrographs, the question arises of how precise stellar parameters such as Teff and [Fe/H] can be obtained from low-resolution K-band spectra with respect to traditional photometric temperature measurements. Until now, most of the effective temperatures in Galactic bulge studies come directly from photometric techniques. Uncertainties in interstellar reddening and in the assumed extinction law could lead to large systematic errors (>200 K). Aims: We obtain and calibrate the relation between Teff and the 12CO first overtone bands for M giants in the Galactic bulge covering a wide range in metallicity. Methods: We used low-resolution spectra for 20 M giants with well-studied parameters from photometric measurements covering the temperature range 3200 study the behaviour of Teff and [Fe/H] on the spectral indices. Results: We find a tight relation between Teff and the 12CO(2-0) band with a dispersion of 95 K and between Teff and the 12CO(3-1) with a dispersion of 120 K. We do not find any dependence of these relations on the metallicity of the star, which makes them attractive for Galactic bulge studies. This relation is also not sensitive to the spectral resolution, which allows this relation to be applied in a more general way. We also find a correlation between the combination of the Na i, Ca i, and the 12CO band with the metallicity of the star. However, this relation is only valid for subsolar metallicities. Conclusions: We show that low-resolution spectra provide a powerful tool for obtaining effective temperatures of M giants. We show that this relation does not depend on the metallicity of the star within the investigated range and is also applicable to different spectral resolutions making this relation in general useful for deriving effective temperatures in high-extinction regions where photometric temperatures

  15. Temperatures and metallicities of M giants in the Galactic bulge from low-resolution K-band spectra

    NASA Astrophysics Data System (ADS)

    Schultheis, M.; Ryde, N.; Nandakumar, G.

    2016-05-01

    Context. With the existing and upcoming large multifibre low-resolution spectrographs, the question arises of how precise stellar parameters such as Teff and [Fe/H] can be obtained from low-resolution K-band spectra with respect to traditional photometric temperature measurements. Until now, most of the effective temperatures in Galactic bulge studies come directly from photometric techniques. Uncertainties in interstellar reddening and in the assumed extinction law could lead to large systematic errors (>200 K). Aims: We obtain and calibrate the relation between Teff and the 12CO first overtone bands for M giants in the Galactic bulge covering a wide range in metallicity. Methods: We used low-resolution spectra for 20 M giants with well-studied parameters from photometric measurements covering the temperature range 3200 study the behaviour of Teff and [Fe/H] on the spectral indices. Results: We find a tight relation between Teff and the 12CO(2-0) band with a dispersion of 95 K and between Teff and the 12CO(3-1) with a dispersion of 120 K. We do not find any dependence of these relations on the metallicity of the star, which makes them attractive for Galactic bulge studies. This relation is also not sensitive to the spectral resolution, which allows this relation to be applied in a more general way. We also find a correlation between the combination of the Na i, Ca i, and the 12CO band with the metallicity of the star. However, this relation is only valid for subsolar metallicities. Conclusions: We show that low-resolution spectra provide a powerful tool for obtaining effective temperatures of M giants. We show that this relation does not depend on the metallicity of the star within the investigated range and is also applicable to different spectral resolutions making this relation in general useful for deriving effective temperatures in high-extinction regions where photometric temperatures

  16. Low-resolution mid-infrared reflection analysis for discernment of contaminants in seed cotton

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Contaminants often decrease cotton quality, which subsequently decrease cotton profitability. In this research, a low-resolution mid-infrared reflection instrument was designed and constructed by using only four different wavelengths to accomplish good separation of cotton samples from 14 contaminan...

  17. PATTERN RECOGNITION/EXPERT SYSTEM FOR IDENTIFICATION OF TOXIC COMPOUNDS FROM LOW RESOLUTION MASS SPECTRA

    EPA Science Inventory

    An empirical rule-based pattern recognition/expert system for classifying, estimating molecular weights and identifying low resolution mass spectra of toxic and other organic compounds has been developed and evaluated. he system was designed to accommodate low concentration spect...

  18. Low resolution radar digital interface. [with data recorder for precipitation measurements

    NASA Technical Reports Server (NTRS)

    1973-01-01

    This document describes the design and operation of a low resolution radar data recording system for precipitation measurements. This system records a full azimuth scan on seven track magnetic tapes every five minutes. It is designed to operate on a continuous basis with operator intervention required only for changing tape reels and calibration.

  19. How to beat the low resolution of multilayer mirror spectra (invited)

    SciTech Connect

    Regan, S.P.; Fournier, K.B.; May, M.J.; Soukhanovskii, V.; Finkenthal, M.; Moos, H.W.

    1997-01-01

    The soft x-ray and extreme ultraviolet (XUV) impurity emissions from tokamaks (10 {Angstrom}{lt}{lambda}{lt}304 {Angstrom}) have been extensively studied with high-resolution grazing incidence spectrographs, and atomic physics models predicting spectral line brightnesses have been benchmarked against these experimental data. This, together with the ability to perform large amounts of accurate atomic physics computations, enables the relaxation on the requirement for high resolution spectra. The multilayer mirror (MLM) is a low resolving power ({lambda}/{delta}{lambda}{lt}100) XUV dispersive/reflective optical element that obeys the Bragg law of reflection. MLM based monitors are compact, high-photon-throughput diagnostics capable of extracting XUV emissions of impurities from the harsh environment of large fusion reactor-type devices. We will show how atomic physics modeling can be used to extract the XUV spectral line brightnesses measured with low-resolution, high-photon-throughput, MLM-based devices. The Plasma Spectroscopy Group at The Johns Hopkins University has investigated the application of MLM based diagnostics for magnetically confined fusion plasmas: MLM based monitors have been constructed for and extensively used on DIII{endash}D, Alcator C-Mod, TEXT, Phaedrus-T, and CDX-U to study the impurity behavior of elements ranging from He to Mo. Experiments were also performed in which MLMs were irradiated to a fast neutron fluence of 1.1{times}10{sup 19} ncm{sup {minus}2} at 270{endash}300{degree}C, and the preliminary results indicate that MLMs would be a good first wall reflector for fusion plasmas. Future applications of MLM based devices to study divertor coolants (Ne, Ar, and Kr emissions) and {open_quotes}killer pellet{close_quotes} (W emissions) experiments will also be discussed. {copyright} {ital 1997 American Institute of Physics.}

  20. LRS2: the new facility low resolution integral field spectrograph for the Hobby-Eberly telescope

    NASA Astrophysics Data System (ADS)

    Chonis, Taylor S.; Hill, Gary J.; Lee, Hanshin; Tuttle, Sarah E.; Vattiat, Brian L.

    2014-07-01

    The second generation Low Resolution Spectrograph (LRS2) is a new facility instrument for the Hobby-Eberly Telescope (HET). Based on the design of the Visible Integral-field Replicable Unit Spectrograph (VIRUS), which is the new flagship instrument for carrying out the HET Dark Energy Experiment (HETDEX), LRS2 provides integral field spectroscopy for a seeing-limited field of 12" x 6". For LRS2, the replicable design of VIRUS has been leveraged to gain broad wavelength coverage from 370 nm to 1.0 μm, spread between two fiber-fed dual- channel spectrographs, each of which can operate as an independent instrument. The blue spectrograph, LRS2-B, covers 370 λ (nm) <= 470 and 460 <= λ (nm) <= 700 at fixed resolving powers of R = λ/δλ ≍ 1900 and 1100, respectively, while the red spectrograph, LRS2-R, covers 650 <= λ (nm) <= 842 and 818 <= λ (nm) <= 1050 with both of its channels having R ≍ 1800. In this paper, we present a detailed description of the instrument's design in which we focus on the departures from the basic VIRUS framework. The primary modifications include the fore-optics that are used to feed the fiber integral field units at unity fill-factor, the cameras' correcting optics and detectors, and the volume phase holographic grisms. We also present a model of the instrument's sensitivity and a description of specific science cases that have driven the design of LRS2, including systematically studying the spatially resolved properties of extended Lyα blobs at 2 < z < 3. LRS2 will provide a powerful spectroscopic follow-up platform for large surveys such as HETDEX.

  1. Low-Resolution Modeling of Dense Drainage Networks in Confining Layers.

    PubMed

    Pauw, P S; Van der Zee, S E A T M; Leijnse, A; Delsman, J R; De Louw, P G B; De Lange, W J; Oude Essink, G H P

    2015-01-01

    Groundwater-surface water (GW-SW) interaction in numerical groundwater flow models is generally simulated using a Cauchy boundary condition, which relates the flow between the surface water and the groundwater to the product of the head difference between the node and the surface water level, and a coefficient, often referred to as the "conductance." Previous studies have shown that in models with a low grid resolution, the resistance to GW-SW interaction below the surface water bed should often be accounted for in the parameterization of the conductance, in addition to the resistance across the surface water bed. Three conductance expressions that take this resistance into account were investigated: two that were presented by Mehl and Hill (2010) and the one that was presented by De Lange (1999). Their accuracy in low-resolution models regarding salt and water fluxes to a dense drainage network in a confined aquifer system was determined. For a wide range of hydrogeological conditions, the influence of (1) variable groundwater density; (2) vertical grid discretization; and (3) simulation of both ditches and tile drains in a single model cell was investigated. The results indicate that the conductance expression of De Lange (1999) should be used in similar hydrogeological conditions as considered in this paper, as it is better taking into account the resistance to flow below the surface water bed. For the cases that were considered, the influence of variable groundwater density and vertical grid discretization on the accuracy of the conductance expression of De Lange (1999) is small. PMID:25250661

  2. Pedestrian Detection and Tracking from Low-Resolution Unmanned Aerial Vehicle Thermal Imagery

    PubMed Central

    Ma, Yalong; Wu, Xinkai; Yu, Guizhen; Xu, Yongzheng; Wang, Yunpeng

    2016-01-01

    Driven by the prominent thermal signature of humans and following the growing availability of unmanned aerial vehicles (UAVs), more and more research efforts have been focusing on the detection and tracking of pedestrians using thermal infrared images recorded from UAVs. However, pedestrian detection and tracking from the thermal images obtained from UAVs pose many challenges due to the low-resolution of imagery, platform motion, image instability and the relatively small size of the objects. This research tackles these challenges by proposing a pedestrian detection and tracking system. A two-stage blob-based approach is first developed for pedestrian detection. This approach first extracts pedestrian blobs using the regional gradient feature and geometric constraints filtering and then classifies the detected blobs by using a linear Support Vector Machine (SVM) with a hybrid descriptor, which sophisticatedly combines Histogram of Oriented Gradient (HOG) and Discrete Cosine Transform (DCT) features in order to achieve accurate detection. This research further proposes an approach for pedestrian tracking. This approach employs the feature tracker with the update of detected pedestrian location to track pedestrian objects from the registered videos and extracts the motion trajectory data. The proposed detection and tracking approaches have been evaluated by multiple different datasets, and the results illustrate the effectiveness of the proposed methods. This research is expected to significantly benefit many transportation applications, such as the multimodal traffic performance measure, pedestrian behavior study and pedestrian-vehicle crash analysis. Future work will focus on using fused thermal and visual images to further improve the detection efficiency and effectiveness. PMID:27023564

  3. Pedestrian Detection and Tracking from Low-Resolution Unmanned Aerial Vehicle Thermal Imagery.

    PubMed

    Ma, Yalong; Wu, Xinkai; Yu, Guizhen; Xu, Yongzheng; Wang, Yunpeng

    2016-01-01

    Driven by the prominent thermal signature of humans and following the growing availability of unmanned aerial vehicles (UAVs), more and more research efforts have been focusing on the detection and tracking of pedestrians using thermal infrared images recorded from UAVs. However, pedestrian detection and tracking from the thermal images obtained from UAVs pose many challenges due to the low-resolution of imagery, platform motion, image instability and the relatively small size of the objects. This research tackles these challenges by proposing a pedestrian detection and tracking system. A two-stage blob-based approach is first developed for pedestrian detection. This approach first extracts pedestrian blobs using the regional gradient feature and geometric constraints filtering and then classifies the detected blobs by using a linear Support Vector Machine (SVM) with a hybrid descriptor, which sophisticatedly combines Histogram of Oriented Gradient (HOG) and Discrete Cosine Transform (DCT) features in order to achieve accurate detection. This research further proposes an approach for pedestrian tracking. This approach employs the feature tracker with the update of detected pedestrian location to track pedestrian objects from the registered videos and extracts the motion trajectory data. The proposed detection and tracking approaches have been evaluated by multiple different datasets, and the results illustrate the effectiveness of the proposed methods. This research is expected to significantly benefit many transportation applications, such as the multimodal traffic performance measure, pedestrian behavior study and pedestrian-vehicle crash analysis. Future work will focus on using fused thermal and visual images to further improve the detection efficiency and effectiveness. PMID:27023564

  4. HETDEX: Developing the HET's Second Generation Low Resolution Spectrograph for Probing Lyman-alpha Emitting Galaxies

    NASA Astrophysics Data System (ADS)

    Chonis, Taylor S.; Hill, G. J.; Lee, H.; Tuttle, S. E.; Vattiat, B. L.; Gebhardt, K.; Finkelstein, S. L.; Adams, J. J.; HETDEX Collaboration

    2012-01-01

    HETDEX will map the power spectrum of 0.8 million blindly discovered Lyman-alpha Emitting Galaxies (LAE) using a revolutionary new array of massively replicated fiber-fed spectrographs dubbed the Visible Integral-Field Replicable Unit Spectrograph (VIRUS). In the era of the Hobby-Eberly Telescope wide-field upgrade and VIRUS, the current Low Resolution Spectrograph (LRS) must be replaced with a fiber instrument. We discuss the development of the second generation LRS (LRS2), which is a multi-channel instrument based on the VIRUS design. In its current design phase, it is fed by a 287 fiber microlens coupled integral field unit that covers 7” x 12” with 0.62” resolution. The instrument covers 3720 Å to 4700 Å at R ≈ 1900 and 4600 Å to 7000 Å at R ≈1200. With the purpose of making the instrument ideal for follow-up observations of LAE in the HETDEX survey, we discuss the science drivers for selecting the instrument's spectral resolution. We test the utility of the instrument and pilot a future study with LRS2 by presenting R ≈ 2000 spectra taken with the VIRUS prototype spectrograph (VIRUS-P) in a high-resolution mode at the McDonald Observatory Harlan J. Smith 2.7 m telescope. These LAE were originally discovered in the HETDEX Pilot Survey and their Lyman-alpha line profiles are constrained by near-infrared observations of rest-frame optical emission lines that set the systemic redshift of the galaxies. We discuss the velocity offsets of the Lyman-alpha line from the systemic line center and compare the line profiles to theoretical predictions and to similar observations for Lyman-break galaxies. Our observations provide an example of how LRS2 can be used to probe Lyman-alpha emission in 2 < z < 3 star forming galaxies.

  5. Temperature Accelerated Molecular Dynamics with Soft-Ratcheting Criterion Orients Enhanced Sampling by Low-Resolution Information.

    PubMed

    Cortes-Ciriano, Isidro; Bouvier, Guillaume; Nilges, Michael; Maragliano, Luca; Malliavin, Thérèse E

    2015-07-14

    Many proteins exhibit an equilibrium between multiple conformations, some of them being characterized only by low-resolution information. Visiting all conformations is a demanding task for computational techniques performing enhanced but unfocused exploration of collective variable (CV) space. Otherwise, pulling a structure toward a target condition biases the exploration in a way difficult to assess. To address this problem, we introduce here the soft-ratcheting temperature-accelerated molecular dynamics (sr-TAMD), where the exploration of CV space by TAMD is coupled to a soft-ratcheting algorithm that filters the evolving CV values according to a predefined criterion. Any low resolution or even qualitative information can be used to orient the exploration. We validate this technique by exploring the conformational space of the inactive state of the catalytic domain of the adenyl cyclase AC from Bordetella pertussis. The domain AC gets activated by association with calmodulin (CaM), and the available crystal structure shows that in the complex the protein has an elongated shape. High-resolution data are not available for the inactive, CaM-free protein state, but hydrodynamic measurements have shown that the inactive AC displays a more globular conformation. Here, using as CVs several geometric centers, we use sr-TAMD to enhance CV space sampling while filtering for CV values that correspond to centers moving close to each other, and we thus rapidly visit regions of conformational space that correspond to globular structures. The set of conformations sampled using sr-TAMD provides the most extensive description of the inactive state of AC up to now, consistent with available experimental information. PMID:26575778

  6. A catalogue of low-resolution IUE spectra of dwarf novae and nova-like stars

    NASA Technical Reports Server (NTRS)

    La Dous, Constanze

    1990-01-01

    A catalogue is presented of all the low-resolution IUE spectra of dwarf novae and nova-like stars that were recorded until the end of 1987. All spectra have been reduced, and are displayed, in a homogeneous way. In addition to details about these data, to the extent available, their position in the outburst light curves is given, physical information about each system, and a comprehensive list of references for published observations in all wavelength ranges.

  7. Fast and precise iris localization for low-resolution facial images

    NASA Astrophysics Data System (ADS)

    Meng, Chun-Ning; Zhang, Tai-Ning; Zhang, Pin; Chang, Sheng-Jiang

    2012-07-01

    Fast and precise iris localization is a vital technique for face recognition, eye tracking, and gaze estimation. Low-resolution images bring about great difficulties for locating the iris precisely by traditional methods. In this paper, a fast and robust method to precisely detect the position and contour of the irises in low-resolution facial images is presented. A three-step coarse-to-fine strategy is employed. First, a gradient integral projection function is proposed to roughly detect the eye region, and the vertical integral projection function is adopted to select several possible vertical boundaries of the irises. Second, we have proposed a novel rectangular integro-variance operator to precisely locate both of the irises. Finally, the localization results are verified by two simple heuristic rules. A novel and more rigorous criterion is also proposed to evaluate the performance of the algorithm. Comparison experiments on images from the FERET and the Extended YaleB databases demonstrate that our method is more robust than traditional methods to scale variation, illumination changes, part occlusion, and limited changes of head poses in low-resolution facial images.

  8. Performance of a reconfigured atmospheric general circulation model at low resolution

    NASA Astrophysics Data System (ADS)

    Wen, Xinyu; Zhou, Tianjun; Wang, Shaowu; Wang, Bin; Wan, Hui; Li, Jian

    2007-07-01

    Paleoclimate simulations usually require model runs over a very long time. The fast integration version of a state-of-the-art general circulation model (GCM), which shares the same physical and dynamical processes but with reduced horizontal resolution and increased time step, is usually developed. In this study, we configure a fast version of an atmospheric GCM (AGCM), the Grid Atmospheric Model of IAP/LASG (Institute of Atmospheric Physics/State Key Laboratory of Numerical Modeling for Atmospheric Sciences and Geophysical Fluid Dynamics), at low resolution (GAMIL-L, hereafter), and compare the simulation results with the NCEP/NCAR reanalysis and other data to examine its performance. GAMIL-L, which is derived from the original GAMIL, is a finite difference AGCM with 72×40 grids in longitude and latitude and 26 vertical levels. To validate the simulated climatology and variability, two runs were achieved. One was a 60-year control run with fixed climatological monthly sea surface temperature (SST) forcing, and the other was a 50-yr (1950 2000) integration with observational time-varying monthly SST forcing. Comparisons between these two cases and the reanalysis, including intra-seasonal and inter-annual variability are also presented. In addition, the differences between GAMIL-L and the original version of GAMIL are also investigated. The results show that GAMIL-L can capture most of the large-scale dynamical features of the atmosphere, especially in the tropics and mid latitudes, although a few deficiencies exist, such as the underestimated Hadley cell and thereby the weak strength of the Asia summer monsoon. However, the simulated mean states over high latitudes, especially over the polar regions, are not acceptable. Apart from dynamics, the thermodynamic features mainly depend upon the physical parameterization schemes. Since the physical package of GAMIL-L is exactly the same as the original high-resolution version of GAMIL, in which the NCAR Community

  9. Evaluating low-resolution tomography neurofeedback by single dissociation of mental grotation task from stop signal task performance.

    PubMed

    Getter, Nir; Kaplan, Zeev; Todder, Doron

    2015-10-01

    Electroencephalography source localization neurofeedback, i.e Standardized low-resolution tomography (sLORETA) neurofeedback are non-invasive method for altering region specific brain activity. This is an improvement over traditional neurofeedback which were based on recordings from a single scalp-electrode. We proposed three criteria clusters as a methodological framework to evaluate electroencephalography source localization neurofeedback and present relevant data. Our objective was to evaluate standardized low resolution EEG tomography neurofeedback by examining how training one neuroanatomical area effects the mental rotation task (which is related to the activity of bilateral Parietal regions) and the stop-signal test (which is related to frontal structures). Twelve healthy participants were enrolled in a single session sLORETA neurofeedback protocol. The participants completed both the mental rotation task and the stop-signal test before and after one sLORETA neurofeedback session. During sLORETA neurofeedback sessions participants watched one sitcom episode while the picture quality co-varied with activity in the superior parietal lobule. Participants were rewarded for increasing activity in this region only. Results showed a significant reaction time decrease and an increase in accuracy after sLORETA neurofeedback on the mental rotation task but not after stop signal task. Together with behavioral changes a significant activity increase was found at the left parietal brain after sLORETA neurofeedback compared with baseline. We concluded that activity increase in the parietal region had a specific effect on the mental rotation task. Tasks unrelated to parietal brain activity were unaffected. Therefore, sLORETA neurofeedback could be used as a research, or clinical tool for cognitive disorders. PMID:26164487

  10. Merging raster meteorological data with low resolution satellite images for improved estimation of actual evapotranspiration

    NASA Astrophysics Data System (ADS)

    Cherif, Ines; Alexandridis, Thomas; Chambel Leitao, Pedro; Jauch, Eduardo; Stavridou, Domna; Iordanidis, Charalampos; Silleos, Nikolaos; Misopolinos, Nikolaos; Neves, Ramiro; Safara Araujo, Antonio

    2013-04-01

    ). A correlation analysis was performed at the common spatial resolution of 1km using selected homogeneous pixels (from the land cover point of view). A statistically significant correlation factor of 0.6 was found, and the RMSE was 0.92 mm/day. Using raster meteorological data the ITA-MyWater algorithms were able to catch the variability of weather patterns over the river basin and thus improved the spatial distribution of evapotranpiration estimations at low resolution. The work presented is part of the FP7-EU project "Merging hydrological models and Earth observation data for reliable information on water - MyWater".

  11. Solar Coronal Structure Study

    NASA Technical Reports Server (NTRS)

    Bruner, Marilyn E.; Saba, Julia; Strong, Keith; Nitta, Nariaki; Harvey, Karen

    1997-01-01

    The subject of this investigation is the study the physics of the solar corona through the analysis of the EUV and UV data produced by two flights (12 May 1992 and 25 April 1994) of the Lockheed Solar Plasma Diagnostics Experiment (SPDE) sounding rocket payload, in combination with Yohkoh and groundbased data. These joint datasets are useful for understanding the physical state of the solar atmosphere from the photosphere to the corona at the time of the rocket flights. Each rocket flight produced both spectral and imaging data. Highlights of this initial year of the contract included compilation, scaling and co-alignment of image sets, substantial progress on the Bright Point study, initial work on the Active Region and Large Scale Structure studies, DRSC slit-aspect determination work and calibration activities. One paper was presented at the 1997 Annual Meeting of the AAS/SPD in Bozeman, Montana. An initial set of calibrated spectra were placed into the public domain via the World Wide Web. Three Quarterly Progress Reports have been submitted; progress for the fourth quarter of the contract is summarized in this Final Contract Report. The intent of the investigation is to compare the physics of small- and medium-scale structure with that of large-scale structures with weak fields. A study has been identified in each size domain. The calibration of the rocket data forms an important element of the work. Of equal importance is the slit-aspect solution, which determines the correspondence between locations along the spectrograph slit and points on the solar disk.

  12. Use of evolutionary information in the fitting of atomic level protein models in low resolution cryo-EM map of a protein assembly improves the accuracy of the fitting.

    PubMed

    Joseph, Agnel P; Swapna, Lakshmipuram S; Rakesh, Ramachandran; Srinivasan, Narayanaswamy

    2016-09-01

    Protein-protein interface residues, especially those at the core of the interface, exhibit higher conservation than residues in solvent exposed regions. Here, we explore the ability of this differential conservation to evaluate fittings of atomic models in low-resolution cryo-EM maps and select models from the ensemble of solutions that are often proposed by different model fitting techniques. As a prelude, using a non-redundant and high-resolution structural dataset involving 125 permanent and 95 transient complexes, we confirm that core interface residues are conserved significantly better than nearby non-interface residues and this result is used in the cryo-EM map analysis. From the analysis of inter-component interfaces in a set of fitted models associated with low-resolution cryo-EM maps of ribosomes, chaperones and proteasomes we note that a few poorly conserved residues occur at interfaces. Interestingly a few conserved residues are not in the interface, though they are close to the interface. These observations raise the potential requirement of refitting the models in the cryo-EM maps. We show that sampling an ensemble of models and selection of models with high residue conservation at the interface and in good agreement with the density helps in improving the accuracy of the fit. This study indicates that evolutionary information can serve as an additional input to improve and validate fitting of atomic models in cryo-EM density maps. PMID:27444391

  13. Mapping permeability in low-resolution micro-CT images: A multiscale statistical approach

    NASA Astrophysics Data System (ADS)

    Botha, Pieter W. S. K.; Sheppard, Adrian P.

    2016-06-01

    We investigate the possibility of predicting permeability in low-resolution X-ray microcomputed tomography (µCT). Lower-resolution whole core images give greater sample coverage and are therefore more representative of heterogeneous systems; however, the lower resolution causes connecting pore throats to be represented by intermediate gray scale values and limits information on pore system geometry, rendering such images inadequate for direct permeability simulation. We present an imaging and computation workflow aimed at predicting absolute permeability for sample volumes that are too large to allow direct computation. The workflow involves computing permeability from high-resolution µCT images, along with a series of rock characteristics (notably open pore fraction, pore size, and formation factor) from spatially registered low-resolution images. Multiple linear regression models correlating permeability to rock characteristics provide a means of predicting and mapping permeability variations in larger scale low-resolution images. Results show excellent agreement between permeability predictions made from 16 and 64 µm/voxel images of 25 mm diameter 80 mm tall core samples of heterogeneous sandstone for which 5 µm/voxel resolution is required to compute permeability directly. The statistical model used at the lowest resolution of 64 µm/voxel (similar to typical whole core image resolutions) includes open pore fraction and formation factor as predictor characteristics. Although binarized images at this resolution do not completely capture the pore system, we infer that these characteristics implicitly contain information about the critical fluid flow pathways. Three-dimensional permeability mapping in larger-scale lower resolution images by means of statistical predictions provides input data for subsequent permeability upscaling and the computation of effective permeability at the core scale.

  14. Compound classification by computer treatment of low resolution mass spectra - Application to geochemical and environmental problems.

    NASA Technical Reports Server (NTRS)

    Smith, D. H.; Eglinton, G.

    1972-01-01

    A description is given of a development of computer analysis of low-resolution chromatographic-mass spectrometric data, which provides a preliminary classification of an unknown spectrum as a listing of candidate classes of compounds. This procedure, referred to as COMSOC (Classification of Mass Spectra on Computers), operates by converting an incoming unknown mass spectrum into a simplified key word which is then compared with each of the key words held in its reference file. The advantages of COMSOC in characterizing complex mixtures are emphasized.

  15. Joint time-frequency analysis of high-bandwidth low-resolution ISAR imaging systems

    NASA Astrophysics Data System (ADS)

    Ghogomu, Patrick; Testorf, Markus E.

    2003-09-01

    Joint time-frequency analysis is applied to radar imaging problems. Special attention is given to imaging applications, for which the resolution is severely limited due the available bandwidth of the radar signal both in range and cross-range. This includes the detection of landmines as well as foliage penetration radar imaging. Motivated by this type of imaging problem a new joint time-frequency method, the STPDFT algorithm is introduced and compared with existing methods. The performance of all methods is illustrated with synthetic test signals. In addition, preliminary results are presented which demonstrate the performance of joint-time frequency transforms, if applied to low resolution imaging problems.

  16. Monitoring the Continuing Spectral Evolution of Nova Delphini 2013 (V339 Del) with Low Resolution Spectroscopy

    NASA Astrophysics Data System (ADS)

    Mooers, H. D.; Wiethoff, W. S.; Evich, A.

    2016-02-01

    The continuing spectral evolution of Nova Delphini 2013 is presented with low-resolution spectroscopy collected with a 100 line per millimeter diffraction grating. Spectra were collected on 3 July, 2014 and 14 September, 2015, +321 and +759 days after peak visible brightness on 16 August, 2013. Imaging system was mounted on an equatorially-mounted, 14-inch Schmidt-Cassegrain telescope. The continuum is no longer visible in the spectra, however, Oiii (5007 Å) and Ha (6563 Å) are prominent and Nii (5755), Hg (4340 Å) and Ciii/Niii (4640 Å) can still be discerned at +759 days.

  17. CI Cygni 2010 Outburst and Eclipse: An Amateur Spectroscopic Survey - First Results From Low Resolution Spectra

    NASA Astrophysics Data System (ADS)

    Teyssier, F.

    2011-06-01

    The aim of this document is to present the amateur spectroscopic survey of the 2010 outburst of symbiotic star CI Cygni by Christian Buil, Thierry Garrel, Benjamin Mauclaire, François Teyssier, Eric Sarrazin, and Pierre Dubreuil (ARAS - Astronomical Ring for Access to Spectroscopy). This outburst coincides with an eclipse of the hot component by the late-type giant star. After a brief review of the current knowledge of this system, the campaign is presented. The first results obtained from low-resolution spectra are described: main emission lines (equivalent width and absolute flux) and continuum evolution in comparison with the CCD V light curve obtained by AAVSO observers.

  18. Experimental investigations of trimer ion contributions in the low resolution mass spectrometry of hydrogen isotope mixtures.

    PubMed

    Bidica, Nicolae

    2012-01-01

    This paper reports on some preliminary experimental results of a work in progress regarding a problem involving the quantitative analysis of hydrogen isotopes by mass spectrometry of low resolution: the triatomic (trimer) ions interferences with the isotopic hydrogen species having the same mass/charge. These results indicate that, in complex mixtures of hydrogen isotopes, trimer ions are strongly affected by the presence of other species, and a new approach that takes into account the destruction mechanism of trimer ions is necessary for a proper determination of their contributions. PMID:23149602

  19. Monitoring the Continuing Spectral Evolution of Nova Delphini 2013 (V339 Del) with Low Resolution Spectroscopy

    NASA Astrophysics Data System (ADS)

    Mooers, H. D.; Wiethoff, W. S.; Evich, A.

    2016-06-01

    The continuing spectral evolution of Nova Delphini 2013 is presented with low-resolution spectroscopy collected with a 100 line per millimeter diffraction grating. Spectra were collected on 3 July, 2014 and 14 September, 2015, +321 and +759 days after peak visible brightness on 16 August, 2013. Imaging system was mounted on an equatorially-mounted, 14-inch Schmidt-Cassegrain telescope. The continuum is no longer visible in the spectra, however, Oiii (5007 Å) and Ha (6563 Å) are prominent and Nii (5755), Hg (4340 Å) and Ciii/Niii (4640 Å) can still be discerned at +759 days.

  20. Automatic Extraction of DTM from Low Resolution Dsm by Twosteps Semi-Global Filtering

    NASA Astrophysics Data System (ADS)

    Zhang, Yanfeng; Zhang, Yongjun; Zhang, Yi; Li, Xin

    2016-06-01

    Automatically extracting DTM from DSM or LiDAR data by distinguishing non-ground points from ground points is an important issue. Many algorithms for this issue are developed, however, most of them are targeted at processing dense LiDAR data, and lack the ability of getting DTM from low resolution DSM. This is caused by the decrease of distinction on elevation variation between steep terrains and surface objects. In this paper, a method called two-steps semi-global filtering (TSGF) is proposed to extract DTM from low resolution DSM. Firstly, the DSM slope map is calculated and smoothed by SGF (semi-global filtering), which is then binarized and used as the mask of flat terrains. Secondly, the DSM is segmented with the restriction of the flat terrains mask. Lastly, each segment is filtered with semi-global algorithm in order to remove non-ground points, which will produce the final DTM. The first SGF is based on global distribution characteristic of large slope, which distinguishes steep terrains and flat terrains. The second SGF is used to filter non-ground points on DSM within flat terrain segments. Therefore, by two steps SGF non-ground points are removed robustly, while shape of steep terrains is kept. Experiments on DSM generated by ZY3 imagery with resolution of 10-30m demonstrate the effectiveness of the proposed method.

  1. MCM'10: An Experiment for satellite Multispectral Crop Monitoring. From high to low resolution observations

    NASA Astrophysics Data System (ADS)

    Baup, F.; Fieuzal, R.; Marais-Sicre, C.; Dejoux, J. F.; le Dantec, V.; Mordelet, P.; Claverie, M.; Demarez, V.; Hagolle, O.; Lopes, A.; Keravec, P.; Ceschia, E.; Mialon, A.; Kidd, R.

    2012-04-01

    In a changing climate context, it becomes increasingly important to accurately estimate the physical processes involved in the surface-atmosphere interactions in order to predict climate changes and its impact on ecosystems. Increase of human pressure and changes in land use management contribute to alter water and energy budgets and carbon sequestration in the soils. Therefore, it is essential 1) to work towards a better understanding of the different processes governing water, carbon and energy exchanges between the continental biosphere in anthropised areas and the atmosphere, 2) to monitor land use, vegetation (crop) dynamics, soil and crop management. The aim of this presentation is to give an overview of the MCM'10 (Multispectral Crop Monitoring) experiment which has been conducted in 2010 (from February to November) by the CESBIO laboratory, in France. This experiment is based on the use of multispectral satellite acquisitions (radar, thermal and optical) and the associated ground measurements performed over about 400 agricultural fields located in the south west of France (43°29'36''N, 1°14'14''E). Optical data are acquired by FORMOSAT-2 and SPOT4-5 satellites. Radar data are provided by SAR sensors onboard TERRASAR-X (X-band), RADARSAT-2, ENVISAT (C-band) and ALOS (L-band). Thermal data come from the LANDSAT-TM 5 and 7 sensors. Low resolution data have been also collected to further study upscaling and downscaling approaches over a strongly heterogeneous landscape. Analyses of satellite data are performed by comparing them with ground data collected from local to regional scale. At the local scale, 37 fields are systematically monitored for each satellite overpass. Three of them are equipped with meteorological stations (radiations, water and carbon fluxes sensors…). Measures are performed over different soil types (clay, silt, gravels…) and for the main crops encountered in France and Europe (wheat, corn, sunflower, soybean, sorghum…). Soil

  2. Solar Coronal Structure Study

    NASA Technical Reports Server (NTRS)

    Nitta, Nariaki; Bruner, Marilyn E.; Saba, Julia; Strong, Keith; Harvey, Karen

    2000-01-01

    The subject of this investigation is to study the physics of the solar corona through the analysis of the EUV and UV data produced by two flights (12 May 1992 and 25 April 1994) of the Lockheed Solar Plasma Diagnostics Experiment (SPDE) sounding rocket payload, in combination with Yohkoh and ground-based data. Each rocket flight produced both spectral and imaging data. These joint datasets are useful for understanding the physical state of various features in the solar atmosphere at different heights ranging from the photosphere to the corona at the time of the, rocket flights, which took place during the declining phase of a solar cycle, 2-4 years before the minimum. The investigation is narrowly focused on comparing the physics of small- and medium-scale strong-field structures with that of large-scale, weak fields. As we close th is investigation, we have to recall that our present position in the understanding of basic solar physics problems (such as coronal heating) is much different from that in 1995 (when we proposed this investigation), due largely to the great success of SOHO and TRACE. In other words, several topics and techniques we proposed can now be better realized with data from these missions. For this reason, at some point of our work, we started concentrating on the 1992 data, which are more unique and have more supporting data. As a result, we discontinued the investigation on small-scale structures, i.e., bright points, since high-resolution TRACE images have addressed more important physics than SPDE EUV images could do. In the final year, we still spent long time calibrating the 1992 data. The work was complicated because of the old-fashioned film, which had problems not encountered with more modern CCD detectors. After our considerable effort on calibration, we were able to focus on several scientific topics, relying heavily on the SPDE UV images. They include the relation between filaments and filament channels, the identification of hot

  3. Compact low resolution spectrograph, an imaging and long slit spectrograph for robotic telescopes

    SciTech Connect

    Rabaza, O.; Zeman, J.; Hudec, R.; Sabau-Graziati, L.

    2013-11-15

    The COmpact LOw REsolution Spectrograph (COLORES) is a compact and lightweight (13 kg) f/8 imaging spectrograph designed for robotic telescopes, now installed and operating on the TELMA, a rapid-slewing 60 cm telescope of the BOOTES-2 observatory in Málaga (Spain). COLORES is a multi-mode instrument that enables the observer to seamlessly switch between low-dispersion spectroscopy and direct imaging modes during an observation. In this paper, we describe the instrument and its development, from the initial scientific requirements through the optical design process to final configuration with theoretical performance calculations. The mechanical and electronic design is described, methods of calibration are discussed and early laboratory and scientific results are shown.

  4. Low Resolution Picture Transmission (LRPT) Demonstration System. Phase II; 1.0

    NASA Technical Reports Server (NTRS)

    Fong, Wai; Yeh, Pen-Shu; Duran, Steve; Sank, Victor; Nyugen, Xuan; Xia, Wei; Day, John H. (Technical Monitor)

    2002-01-01

    Low-Resolution Picture Transmission (LRPT) is a proposed standard for direct broadcast transmission of satellite weather images. This standard is a joint effort by the European Organization for the Exploitation of Meteorological Satellites (EUMETSAT) and NOAA. As a digital transmission scheme, its purpose is to replace the current analog Automatic Picture Transmission (APT) system for use in the Meteorological Operational (METOP) satellites. GSFC has been tasked to build an LRPT Demonstration System (LDS). Its main objective is to develop or demonstrate the feasibility of a low-cost receiver utilizing a PC as the primary processing component and determine the performance of the protocol in the simulated Radio Frequency (RF) environment. The approach would consist of two phases.

  5. A model-based approach for detection of objects in low resolution passive millimeter wave images

    NASA Technical Reports Server (NTRS)

    Kasturi, Rangachar; Tang, Yuan-Liang; Devadiga, Sadashiva

    1993-01-01

    A model-based vision system to assist the pilots in landing maneuvers under restricted visibility conditions is described. The system was designed to analyze image sequences obtained from a Passive Millimeter Wave (PMMW) imaging system mounted on the aircraft to delineate runways/taxiways, buildings, and other objects on or near runways. PMMW sensors have good response in a foggy atmosphere, but their spatial resolution is very low. However, additional data such as airport model and approximate position and orientation of aircraft are available. These data are exploited to guide our model-based system to locate objects in the low resolution image and generate warning signals to alert the pilots. Also analytical expressions were derived from the accuracy of the camera position estimate obtained by detecting the position of known objects in the image.

  6. Model-based approach for detection of objects in low-resolution passive-millimeter images

    NASA Astrophysics Data System (ADS)

    Tang, Yuan-Ling; Devadiga, Sadashiva; Kasturi, Rangachar; Harris, Randall L., Sr.

    1994-03-01

    We describe a model-based vision system to assist the pilots in landing maneuvers under restricted visibility conditions. The system has been designed to analyze image sequences obtained from a passive millimeter wave (PMMW) imaging system mounted on the aircraft to delineate runways/taxiways, buildings, and other objects on or near runways. PMMW sensors have good response in a foggy atmosphere, but their spatial resolution is very low. However, additional data such as airport model and approximate position and orientation of aircraft are available. We exploit these data to guide our model-based system to locate objects in the low resolution image and generate warning signals to alert the pilots. We also derive analytical expressions for the accuracy of the camera position estimate obtained by detecting the position of known objects in the image.

  7. De Novo Correction of Mass Measurement Error in Low Resolution Tandem MS Spectra for Shotgun Proteomics

    NASA Astrophysics Data System (ADS)

    Egertson, Jarrett D.; Eng, Jimmy K.; Bereman, Michael S.; Hsieh, Edward J.; Merrihew, Gennifer E.; MacCoss, Michael J.

    2012-12-01

    We report an algorithm designed for the calibration of low resolution peptide mass spectra. Our algorithm is implemented in a program called FineTune, which corrects systematic mass measurement error in 1 min, with no input required besides the mass spectra themselves. The mass measurement accuracy for a set of spectra collected on an LTQ-Velos improved 20-fold from -0.1776 ± 0.0010 m/z to 0.0078 ± 0.0006 m/z after calibration (avg ± 95 % confidence interval). The precision in mass measurement was improved due to the correction of non-linear variation in mass measurement accuracy across the m/z range.

  8. Document region classification using low-resolution images: a human visual perception approach

    NASA Astrophysics Data System (ADS)

    Chacon Murguia, Mario I.; Jordan, Jay B.

    1999-10-01

    This paper describes the design of a document region classifier. The regions of a document are classified as large text regions, LTR, and non-LTR. The foundations of the classifier are derived from human visual perception theories. The theories analyzed are texture discrimination based on textons, and perceptual grouping. Based on these theories, the classification task is stated as a texture discrimination problem and is implemented as a preattentive process. Once the foundations of the classifier are defined, engineering techniques are developed to extract features for deciding the class of information contained in the regions. The feature derived from the human visual perception theories is a measurement of periodicity of the blobs of the text regions. This feature is used to design a statistical classifier based on the minimum probability of error criterion to perform the classification of LTR and non-LTR. The method is test on free format low resolution document images achieving 93% of correct recognition.

  9. Compact low resolution spectrograph, an imaging and long slit spectrograph for robotic telescopes

    NASA Astrophysics Data System (ADS)

    Rabaza, O.; Jelinek, M.; Castro-Tirado, A. J.; Cunniffe, R.; Zeman, J.; Hudec, R.; Sabau-Graziati, L.; Ruedas-Sánchez, J.

    2013-11-01

    The COmpact LOw REsolution Spectrograph (COLORES) is a compact and lightweight (13 kg) f/8 imaging spectrograph designed for robotic telescopes, now installed and operating on the TELMA, a rapid-slewing 60 cm telescope of the BOOTES-2 observatory in Málaga (Spain). COLORES is a multi-mode instrument that enables the observer to seamlessly switch between low-dispersion spectroscopy and direct imaging modes during an observation. In this paper, we describe the instrument and its development, from the initial scientific requirements through the optical design process to final configuration with theoretical performance calculations. The mechanical and electronic design is described, methods of calibration are discussed and early laboratory and scientific results are shown.

  10. Cell Structure Study.

    ERIC Educational Resources Information Center

    Ekstrom, James V.

    2000-01-01

    Presents an activity in which students use microscopes and digital images to examine Elodea, a fresh water plant, before and after the process of plasmolysis, identify plant cellular structures before and after plasmolysis, and calculate the size of the plant's vacuole. (ASK)

  11. From lows to highs: using low-resolution models to phase X-ray data

    SciTech Connect

    Stuart, David I.; Abrescia, Nicola G. A.

    2013-11-01

    An unusual example of how virus structure determination pushes the limits of the molecular replacement method is presented. The study of virus structures has contributed to methodological advances in structural biology that are generally applicable (molecular replacement and noncrystallographic symmetry are just two of the best known examples). Moreover, structural virology has been instrumental in forging the more general concept of exploiting phase information derived from multiple structural techniques. This hybridization of structural methods, primarily electron microscopy (EM) and X-ray crystallography, but also small-angle X-ray scattering (SAXS) and nuclear magnetic resonance (NMR) spectroscopy, is central to integrative structural biology. Here, the interplay of X-ray crystallography and EM is illustrated through the example of the structural determination of the marine lipid-containing bacteriophage PM2. Molecular replacement starting from an ∼13 Å cryo-EM reconstruction, followed by cycling density averaging, phase extension and solvent flattening, gave the X-ray structure of the intact virus at 7 Å resolution This in turn served as a bridge to phase, to 2.5 Å resolution, data from twinned crystals of the major coat protein (P2), ultimately yielding a quasi-atomic model of the particle, which provided significant insights into virus evolution and viral membrane biogenesis.

  12. From lows to highs: using low-resolution models to phase X-ray data.

    PubMed

    Stuart, David I; Abrescia, Nicola G A

    2013-11-01

    The study of virus structures has contributed to methodological advances in structural biology that are generally applicable (molecular replacement and noncrystallographic symmetry are just two of the best known examples). Moreover, structural virology has been instrumental in forging the more general concept of exploiting phase information derived from multiple structural techniques. This hybridization of structural methods, primarily electron microscopy (EM) and X-ray crystallography, but also small-angle X-ray scattering (SAXS) and nuclear magnetic resonance (NMR) spectroscopy, is central to integrative structural biology. Here, the interplay of X-ray crystallography and EM is illustrated through the example of the structural determination of the marine lipid-containing bacteriophage PM2. Molecular replacement starting from an ~13 Å cryo-EM reconstruction, followed by cycling density averaging, phase extension and solvent flattening, gave the X-ray structure of the intact virus at 7 Å resolution This in turn served as a bridge to phase, to 2.5 Å resolution, data from twinned crystals of the major coat protein (P2), ultimately yielding a quasi-atomic model of the particle, which provided significant insights into virus evolution and viral membrane biogenesis. PMID:24189238

  13. Enhancement of the low resolution image quality using randomly sampled data for multi-slice MR imaging

    PubMed Central

    Pang, Yong; Yu, Baiying

    2014-01-01

    Low resolution images are often acquired in in vivo MR applications involving in large field-of-view (FOV) and high speed imaging, such as, whole-body MRI screening and functional MRI applications. In this work, we investigate a multi-slice imaging strategy for acquiring low resolution images by using compressed sensing (CS) MRI to enhance the image quality without increasing the acquisition time. In this strategy, low resolution images of all the slices are acquired using multiple-slice imaging sequence. In addition, extra randomly sampled data in one center slice are acquired by using the CS strategy. These additional randomly sampled data are multiplied by the weighting functions generated from low resolution full k-space images of the two slices, and then interpolated into the k-space of other slices. In vivo MR images of human brain were employed to investigate the feasibility and the performance of the proposed method. Quantitative comparison between the conventional low resolution images and those from the proposed method was also performed to demonstrate the advantage of the method. PMID:24834426

  14. Structural studies on resids

    SciTech Connect

    Strausz, O.P. . Dept. of Chemistry)

    1988-01-01

    Investigations aimed at elucidating structural elements in Alberta oil and asphaltenes and heavy ends have yielded important and unforeseen results. Athabasca asphaltene has been separated into five different molecular weight fractions, each of which was analyzed by high-resolution /sup 1/H and /sup 13/C NMR spectroscopy. In all these fractions, as well as in the whole asphaltene, the aliphatic and aromatic carbon and hydrogen types were determined quantitatively, from which it was concluded that there exists a large network of straight-chain aliphatic side chains and bridging units. Only 43% of the asphaltene is aromatic and the average n-alkyl chain length is 9. Further insights into the aspahaltene structure were obtained using the Ru(VIII)-catalyzed oxidation technique. This reagent selectively and quantitatively oxidizes aromatic carbons to CO/sub 2/ while converting side chains to alkanoic acids, alkyl bridging units to {alpha}, {omega}-dicarboxylic acids, and di- and triaromatic moieties to benzene polycarboxylic acids. In this way the authors were able to determine, quantitatively, the extents and concentration distributions of the numerous n-alkyl side chains and bridging units connected to aromatic nuclei, and of the aromatic clusters. Examination of the aromatic-free oxidized residue gave further information on the alkyl substituents attached to saturated, cyclic systems. A schematic model of the gross structural features of the asphaltene is presented. A brief overview of the heterocyclic compound classes identified in the asphaltene and maltene fractions of the bitumen is presented. The nature and concentration distributions of the carboxylic acids, sulfides and thiophenes in the two fractions are different and possible explanations for these observations are discussed.

  15. Towards a method to differentiate chronic disorder of consciousness patients' awareness: The Low-Resolution Brain Electromagnetic Tomography Analysis.

    PubMed

    Naro, Antonino; Bramanti, Placido; Leo, Antonino; Cacciola, Alberto; Bramanti, Alessia; Manuli, Alfredo; Calabrò, Rocco Salvatore

    2016-09-15

    Assessing residual signs of awareness in patients suffering from chronic disorders of consciousness (DOC) is a challenging issue. DOC patient behavioral assessment is often doubtful since some individuals may retain covert traces of awareness; thus, some Unresponsive Wakefulness Syndrome (UWS) patients may be misdiagnosed. The aim of our study was to explore possible differences between the source powers within poly-modal cortices to differentiate Minimally Conscious State (MCS) from UWS. To this end, we recorded an electroencephalogram (EEG) during awake resting state and performed a Low-Resolution Brain Electromagnetic Tomography (LORETA), which is a 3D source localization method allowing the visualization of the most probable neuroanatomical generators of EEG differences. MCS and UWS patients showed significant variations concerning the frontal source power of delta-band, frontal and parietal of theta, parietal and occipital of alpha, central of beta, and parietal of gamma, in correlation with the Coma Recovery Scale-Revised (CRS-R) score. The alpha-band was the most significant LORETA data correlating with the consciousness level. In addition, we observed a significant correlation between central beta-peaks and the motor abilities and a dissociation between theta and gamma bands within parietal regions. Our findings suggest that LORETA analysis may be useful in DOC differential diagnosis since distinct neurophysiological correlates in some UWS patients could be used to assess deeper the residual cerebral activity of brain areas responsible for covert awareness. PMID:27538628

  16. Quantitative EEG and Low-Resolution Electromagnetic Tomography (LORETA) Imaging of Patients Undergoing Methadone Treatment for Opiate Addiction.

    PubMed

    Wang, Grace Y; Kydd, Robert R; Russell, Bruce R

    2016-07-01

    Methadone maintenance treatment (MMT) has been used as a treatment for opiate dependence since the mid-1960s. Evidence suggests that methadone binds to mu opiate receptors as do other opiates and induces changes in neurophysiological function. However, little is known, about how neural activity within the higher frequency gamma band (>30 Hz) while at rest changes in those stabilized on MMT despite its association with the excitation-inhibition balance within pyramidal-interneuron networks. Our study investigated differences in resting gamma power (37-41 Hz) between patients undergoing MMT for opiate dependence, illicit opiate users, and healthy controls subjects. Electroencephalographic data were recorded from 26 sites according to the international 10-20 system. Compared with the healthy controls subjects, people either undergoing MMT (mean difference [MD] = 0.32, 95% CI = 0.09-0.55, P < .01) or currently using illicit opiates (MD = 0.31, 95% CI = 0.06-0.56, P = .01) exhibited significant increased gamma power. The sLORETA (standardized low-resolution electromagnetic tomography) between-group comparison revealed dysfunctional neuronal activity in the occipital, parietal, and frontal lobes in the patients undergoing MMT. A more severe profile of dysfunction was observed in those using illicit opiates. Our findings suggest that long-term exposure to opioids is associated with disrupted resting state network, which may be reduced after MMT. PMID:26002855

  17. A NEW ALGORITHM FOR TRABECULAR BONE THICKNESS COMPUTATION AT LOW RESOLUTION ACHIEVED UNDER IN VIVO CONDITION

    PubMed Central

    Liu, Yinxiao; Jin, Dakai; Saha, Punam K.

    2015-01-01

    Adult bone diseases, especially osteoporosis, lead to increased risk of fracture associated with substantial morbidity, mortality, and financial costs. Clinically, osteoporosis is defined by low bone mineral density (BMD); however, increasing evidence suggests that the micro-architectural quality of trabecular bone (TB) is an important determinant of bone strength and fracture risk. Accurate measurement of trabecular thickness and marrow spacing is of significant interest for early diagnosis of osteoporosis or treatment effects. Here, we present a new robust algorithm for computing TB thickness and marrow spacing at a low resolution achievable in vivo. The method uses a star-line tracing technique that effectively deals with partial voluming effects of in vivo imaging where voxel size is comparable to TB thickness. Experimental results on cadaveric ankle specimens have demonstrated the algorithm’s robustness (ICC>0.98) under repeat scans of multi-row detector computed tomography (MD-CT) imaging. It has been observed in experimental results that TB thickness and marrow spacing measures as computed by the new algorithm have strong association (R2 ∈{0.85, 0.87}) with TB’s experimental mechanical strength measures. PMID:27330678

  18. Low resolution optical remote sensing applied to the monitoring of seasonal glacier mass balance.

    NASA Astrophysics Data System (ADS)

    Drolon, Vanessa; Maisongrande, Philippe; Berthier, Etienne; Swinnen, Else

    2015-04-01

    Mass balance is a key variable to describe the state of health of glaciers, their contribution to sea level rise and, in a few dry regions, their role in water resource. We explore here a new method to retrieve seasonal glacier mass balances from low resolution optical remote sensing. We derive winter and summer snow maps for each year during 1998-2014, using the Normalized Difference Snow Index (NDSI) computed from visible and SWIR channels available with SPOT/VEGETATION. The NDSI dynamic is directly linked to the area percentage of snow in the VGT kilometric pixel. The combination of 15 years of 10-daily NDSI maps with the SRTM DEM allows us to calculate the altitude of the transition between bare soil and snow. Then, we compare the interannual dynamic of this altitude with in situ measurements of mass balance available for 60 alpine glaciers (Huss et al., 2010; Zemp et al., 2009, 2013) and find promising relationships for winter mass balance. We also explore the possibility of a real-time monitoring of winter mass balance for a selection of alpine glaciers. Finally, we discuss the robustness and genericity of these relationships for their future application in regions where in situ glaciers mass balances are scarce or not available.

  19. Hunting the Parent of the Orphan Stream: Identifying Stream Members from Low-resolution Spectroscopy

    NASA Astrophysics Data System (ADS)

    Casey, Andrew R.; Da Costa, Gary; Keller, Stefan C.; Maunder, Elizabeth

    2013-02-01

    We present candidate K-giant members in the Orphan Stream that have been identified from low-resolution data taken with the AAOmega spectrograph on the Anglo-Australian Telescope. From modest signal-to-noise spectra and independent cuts in photometry, kinematics, gravity, and metallicity we yield self-consistent, highly probable stream members. We find a revised stream distance of 22.5 ± 2.0 kpc near the celestial equator and our kinematic signature peaks at V GSR = 82.1 ± 1.4 km s-1. The observed velocity dispersion of our most probable members is consistent with arising from the velocity uncertainties alone. This indicates that at least along this line of sight, the Orphan Stream is kinematically cold. Our data indicate an overall stream metallicity of [Fe/H] = -1.63 ± 0.19 dex which is more metal-rich than previously found and unbiased by spectral type. Furthermore, the significant metallicity dispersion displayed by our most probable members, σ([Fe/H]) = 0.56 dex, suggests that the unidentified Orphan Stream parent is a dSph satellite. We highlight likely members for high-resolution spectroscopic follow-up.

  20. Registration of multitemporal low-resolution synthetic aperture radar images based on a new similarity measure

    NASA Astrophysics Data System (ADS)

    Ren, Weilong; Song, Jianshe; Zhang, Xiongmei; Cai, Xingfu

    2016-01-01

    Image registration is concerned with the precise overlap of two images. One challenging problem in this area is the registration of low-resolution synthetic aperture radar (SAR) images. In general, extracting feature points from such images is difficult due to the coarse observation and the severe speckle. The use of area similarity for image registration is another important branch to solve the problem. A similarity measure based on a conditional density function (cdf) is proposed. The cdf is specially tailored for SAR images, where the speckle is generally assumed as multiplicative gamma noise with unit mean. Additionally, a two-step procedure is devised for the registration of intro-model SAR images to improve the computational efficiency. First, the two images are roughly aligned considering only the translational difference. Then small blocks from the two images are accurately aligned and the center point of each block is treated as a control point, which is finally used to obtain the precise affine transformation between the two images. Five SAR image datasets are tested in the experiment part, and the results demonstrate the efficiency and accuracy of the proposed method.

  1. Using Sculptor and Situs for simultaneous assembly of atomic components into low-resolution shapes.

    PubMed

    Birmanns, Stefan; Rusu, Mirabela; Wriggers, Willy

    2011-03-01

    We describe an integrated software system called Sculptor that combines visualization capabilities with molecular modeling algorithms for the analysis of multi-scale data sets. Sculptor features extensive special purpose visualization techniques that are based on modern GPU programming and are capable of representing complex molecular assemblies in real-time. The integration of graphics and modeling offers several advantages. The user interface not only eases the usually steep learning curve of pure algorithmic techniques, but it also permits instant analysis and post-processing of results, as well as the integration of results from external software. Here, we implemented an interactive peak-selection strategy that enables the user to explore a preliminary score landscape generated by the colors tool of Situs. The interactive placement of components, one at a time, is advantageous for low-resolution or ambiguously shaped maps, which are sometimes difficult to interpret by the fully automatic peak selection of colors. For the subsequent refinement of the preliminary models resulting from both interactive and automatic peak selection, we have implemented a novel simultaneous multi-body docking in Sculptor and Situs that softly enforces shape complementarities between components using the normalization of the cross-correlation coefficient. The proposed techniques are freely available in Situs version 2.6 and Sculptor version 2.0. PMID:21078392

  2. Topographic Phase Recovery from Stacked ERS Interferometry and a Low-Resolution Digital Elevation Model

    NASA Technical Reports Server (NTRS)

    Sandwell, David T.; Sichoix, Lydie; Frey, Herbert V. (Technical Monitor)

    2000-01-01

    A hybrid approach to topographic recovery from ERS interferometry is developed and assessed. Tropospheric/ionospheric artifacts, imprecise orbital information, and layover are key issues in recovering topography and surface deformation from repeat-pass interferometry. Previously, we developed a phase gradient approach to stacking interferograms to reduce these errors and also to reduce the short-wavelength phase noise (see Sandwell arid Price [1998] and Appendix A). Here the method is extended to use a low-resolution digital elevation model to constrain long-wavelength phase errors and an iteration scheme to minimize errors in the computation of phase gradient. We demonstrate the topographic phase recovery on 16-m postings using 25 ERS synthetic aperture radar images from an area of southern California containing 2700 m of relief. On the basis of a comparison with 81 GPS monuments, the ERS derived topography has a typical absolute accuracy of better than 10 m except in areas of layover. The resulting topographic phase enables accurate two-pass, real-time interferometry even in mountainous areas where traditional phase unwrapping schemes fail. As an example, we form a topography-free (127-m perpendicular baseline) interferogram spanning 7.5 years; fringes from two major earthquakes and a seismic slip on the San Andreas Fault are clearly isolated.

  3. HUNTING THE PARENT OF THE ORPHAN STREAM: IDENTIFYING STREAM MEMBERS FROM LOW-RESOLUTION SPECTROSCOPY

    SciTech Connect

    Casey, Andrew R.; Da Costa, Gary; Keller, Stefan C.; Maunder, Elizabeth

    2013-02-10

    We present candidate K-giant members in the Orphan Stream that have been identified from low-resolution data taken with the AAOmega spectrograph on the Anglo-Australian Telescope. From modest signal-to-noise spectra and independent cuts in photometry, kinematics, gravity, and metallicity we yield self-consistent, highly probable stream members. We find a revised stream distance of 22.5 {+-} 2.0 kpc near the celestial equator and our kinematic signature peaks at V {sub GSR} = 82.1 {+-} 1.4 km s{sup -1}. The observed velocity dispersion of our most probable members is consistent with arising from the velocity uncertainties alone. This indicates that at least along this line of sight, the Orphan Stream is kinematically cold. Our data indicate an overall stream metallicity of [Fe/H] = -1.63 {+-} 0.19 dex which is more metal-rich than previously found and unbiased by spectral type. Furthermore, the significant metallicity dispersion displayed by our most probable members, {sigma}([Fe/H]) = 0.56 dex, suggests that the unidentified Orphan Stream parent is a dSph satellite. We highlight likely members for high-resolution spectroscopic follow-up.

  4. High-resolution land cover classification using low resolution global data

    NASA Astrophysics Data System (ADS)

    Carlotto, Mark J.

    2013-05-01

    A fusion approach is described that combines texture features from high-resolution panchromatic imagery with land cover statistics derived from co-registered low-resolution global databases to obtain high-resolution land cover maps. The method does not require training data or any human intervention. We use an MxN Gabor filter bank consisting of M=16 oriented bandpass filters (0-180°) at N resolutions (3-24 meters/pixel). The size range of these spatial filters is consistent with the typical scale of manmade objects and patterns of cultural activity in imagery. Clustering reduces the complexity of the data by combining pixels that have similar texture into clusters (regions). Texture classification assigns a vector of class likelihoods to each cluster based on its textural properties. Classification is unsupervised and accomplished using a bank of texture anomaly detectors. Class likelihoods are modulated by land cover statistics derived from lower resolution global data over the scene. Preliminary results from a number of Quickbird scenes show our approach is able to classify general land cover features such as roads, built up area, forests, open areas, and bodies of water over a wide range of scenes.

  5. The power of low-resolution spectroscopy: On the spectral classification of planet candidates in the ground-based CoRoT follow-up

    NASA Astrophysics Data System (ADS)

    Ammler-von Eiff, M.; Sebastian, D.; Guenther, E. W.; Stecklum, B.; Cabrera, J.

    2015-02-01

    Planetary transits detected by the CoRoT mission can be mimicked by a low-mass star in orbit around a giant star. Spectral classification helps to identify the giant stars and also early-type stars which are often excluded from further follow-up. We study the potential and the limitations of low-resolution spectroscopy to improve the photometric spectral types of CoRoT candidates. In particular, we want to study the influence of the signal-to-noise ratio (SNR) of the target spectrum in a quantitative way. We built an own template library and investigate whether a template library from the literature is able to reproduce the classifications. Including previous photometric estimates, we show how the additional spectroscopic information improves the constraints on spectral type. Low-resolution spectroscopy (R≈ 1000) of 42 CoRoT targets covering a wide range in SNR (1-437) and of 149 templates was obtained in 2012-2013 with the Nasmyth spectrograph at the Tautenburg 2 m telescope. Spectral types have been derived automatically by comparing with the observed template spectra. The classification has been repeated with the external CFLIB library. The spectral class obtained with the external library agrees within a few sub-classes when the target spectrum has a SNR of about 100 at least. While the photometric spectral type can deviate by an entire spectral class, the photometric luminosity classification is as close as a spectroscopic classification with the external library. A low SNR of the target spectrum limits the attainable accuracy of classification more strongly than the use of external templates or photometry. Furthermore we found that low-resolution reconnaissance spectroscopy ensures that good planet candidates are kept that would otherwise be discarded based on photometric spectral type alone.

  6. RESEARCH PAPER: Automated estimation of stellar fundamental parameters from low resolution spectra: the PLS method

    NASA Astrophysics Data System (ADS)

    Zhang, Jian-Nan; Luo, A.-Li; Zhao, Yong-Heng

    2009-06-01

    PLS (Partial Least Squares regression) is introduced into an automatic estimation of fundamental stellar spectral parameters. It extracts the most correlative spectral component to the parameters (Teff, log g and [Fe/H]), and sets up a linear regression function from spectra to the corresponding parameters. Considering the properties of stellar spectra and the PLS algorithm, we present a piecewise PLS regression method for estimation of stellar parameters, which is composed of one PLS model for Teff, and seven PLS models for log g and [Fe/H] estimation. Its performance is investigated by large experiments on flux calibrated spectra and continuum normalized spectra at different signal-to-noise ratios (SNRs) and resolutions. The results show that the piecewise PLS method is robust for spectra at the medium resolution of 0.23 nm. For low resolution 0.5 nm and 1 nm spectra, it achieves competitive results at higher SNR. Experiments using ELODIE spectra of 0.23 nm resolution illustrate that our piecewise PLS models trained with MILES spectra are efficient for O ~ G stars: for flux calibrated spectra, the systematic offsets are 3.8%, 0.14 dex, and -0.09 dex for Teff, log g and [Fe/H], with error scatters of 5.2%, 0.44 dex and 0.38 dex, respectively; for continuum normalized spectra, the systematic offsets are 3.8%, 0.12dex, and -0.13dex for Teff, log g and [Fe/H], with error scatters of 5.2%, 0.49 dex and 0.41 dex, respectively. The PLS method is rapid, easy to use and does not rely as strongly on the tightness of a parameter grid of templates to reach high precision as Artificial Neural Networks or minimum distance methods do.

  7. Classification of Volcanic Eruptions on Io and Earth Using Low-Resolution Remote Sensing Data

    NASA Technical Reports Server (NTRS)

    Davies, A. G.; Keszthelyi, L. P.

    2005-01-01

    Two bodies in the Solar System exhibit high-temperature active volcanism: Earth and Io. While there are important differences in the eruptions on Earth and Io, in low-spatial-resolution data (corresponding to the bulk of available and foreseeable data of Io), similar styles of effusive and explosive volcanism yield similar thermal flux densities. For example, a square metre of an active pahoehoe flow on Io looks very similar to a square metre of an active pahoehoe flow on Earth. If, from observed thermal emission as a function of wavelength and change in thermal emission with time, the eruption style of an ionian volcano can be constrained, estimates of volumetric fluxes can be made and compared with terrestrial volcanoes using techniques derived for analysing terrestrial remotely-sensed data. In this way we find that ionian volcanoes fundamentally differ from their terrestrial counterparts only in areal extent, with Io volcanoes covering larger areas, with higher volumetric flux. Io outbursts eruptions have enormous implied volumetric fluxes, and may scale with terrestrial flood basalt eruptions. Even with the low-spatial resolution data available it is possible to sometimes constrain and classify eruption style both on Io and Earth from the integrated thermal emission spectrum. Plotting 2 and 5 m fluxes reveals the evolution of individual eruptions of different styles, as well as the relative intensity of eruptions, allowing comparison to be made from individual eruptions on both planets. Analyses like this can be used for interpretation of low-resolution data until the next mission to the jovian system. For a number of Io volcanoes (including Pele, Prometheus, Amirani, Zamama, Culann, Tohil and Tvashtar) we do have high/moderate resolution imagery to aid determination of eruption mode from analyses based only on low spatial-resolution data.

  8. An adaptively generated feature set for low-resolution multifrequency sonar images

    NASA Astrophysics Data System (ADS)

    Arrieta, Rodolfo; Arrieta, Lisa L.; Stack, Jason R.

    2006-05-01

    Many small Unmanned Underwater Vehicles (UUVs) currently utilize inexpensive, low resolution sonars that are either mechanically or electronically steered as their main sensors. These sonars do not provide high quality images and are quite dissimilar from the broad area search sonars that will most likely be the source of the localization data given to the UUV in a reacquisition scenario. Therefore, the acoustic data returned by the UUV in its attempt to reacquire the target will look quite different from the original wide area image. The problem then becomes how to determine that the UUV is looking at the same object. Our approach is to exploit the maneuverability of the UUV and currently unused information in the echoes returned from these Commercial-Off-The-Shelf (COTS) sonars in order to classify a presumptive target as an object of interest. The approach hinges on the ability of the UUV to maneuver around the target in order to insonify the target at different frequencies of insonification, ranges, and aspects. We show how this approach would allow the UUV to extract a feature set derived from the inversion of simple physics-based models. These models predict echo time-of-arrival and inversion of these models using the echo data allows effective classification based on estimated surface and bulk material properties. We have simulated UUV maneuvers by positioning targets at different ranges and aspects to the sonar and have then interrogated the target at different frequencies. The properties that have been extracted include longitudinal, and shear speeds of the bulk, as well as longitudinal speed, Rayleigh speed, and density of the surface. The material properties we have extracted using this approach match the tabulated material values within 8%. We also show that only a few material properties are required to effectively segregate many classes of materials.

  9. Low-resolution VLT Spectroscopy of GRBs 991216, 011211, 021211 and 030328

    NASA Technical Reports Server (NTRS)

    Vreeswijk, P. M.; Smette, A.; Fruchter, A. S.; Palazzi, E.; Rol, E.; Wijers, R. A. M. J.; Kouveliotou, C.; Kaper, L.; Pian, E.; Masetti, N.

    2005-01-01

    We present low-resolution VLT spectroscopy of the aftergiow position of the gamma ray bursts 991216, 011211, 021211 and 030328. The spectmm of GRB 991216 shows two probable absorption systems at z = 0.80 and z = 1.02, where the highest redshift most likely reflects the distance to the host galaxy. A third, more uncertain, system may be detected at z = 0.77. HST imaging of the field obtained 4 months later, show two amorphous regions of emission, one at the projected OT position, the presumed host galaxy at z = 1.02, and the other 0"6 away. All significant lines in the spectrum of GRB 011211 are identified with lines originating in a single absorption system at z = 2.142 plus or minus 0.002, the redshift of the GRB 011211 host galaxy. We also detect Lya in the host, for which we fit a neutral hydrogen column density of log N(HI)=20.4 plus or minus 0.2, which indicates that it is a damped Lya system. For GRB021211, we detect a single emission line in a spectrum tens of days after the burst, which we identify as [OII] at z = 1.006. The galaxy l"5 away from the afterglow location has z = 0.800, and is therefore unrelated to the GRB. Finally, for GRB030328 at least two absorption systems are required to explain all significant lines: one at z = 1.522, the likely redshift of the GRB, and the other at z = 1.295. For the latter system we only detect two lines, and we consider the reality of this system to be uncertain.

  10. Driving and braking control of PM synchronous motor based on low-resolution hall sensor for battery electric vehicle

    NASA Astrophysics Data System (ADS)

    Gu, Jing; Ouyang, Minggao; Li, Jianqiu; Lu, Dongbin; Fang, Chuan; Ma, Yan

    2013-01-01

    Resolvers are normally employed for rotor positioning in motors for electric vehicles, but resolvers are expensive and vulnerable to vibrations. Hall sensors have the advantages of low cost and high reliability, but the positioning accuracy is low. Motors with Hall sensors are typically controlled by six-step commutation algorithm, which brings high torque ripple. This paper studies the high-performance driving and braking control of the in-wheel permanent magnetic synchronous motor (PMSM) based on low-resolution Hall sensors. Field oriented control (FOC) based on Hall-effect sensors is developed to reduce the torque ripple. The positioning accuracy of the Hall sensors is improved by interpolation between two consecutive Hall signals using the estimated motor speed. The position error from the misalignment of the Hall sensors is compensated by the precise calibration of Hall transition timing. The braking control algorithms based on six-step commutation and FOC are studied. Two variants of the six-step commutation braking control, namely, half-bridge commutation and full-bridge commutation, are discussed and compared, which shows that the full-bridge commutation could better explore the potential of the back electro-motive forces (EMF), thus can deliver higher efficiency and smaller current ripple. The FOC braking is analyzed with the phasor diagrams. At a given motor speed, the motor turns from the regenerative braking mode into the plug braking mode if the braking torque exceeds a certain limit, which is proportional to the motor speed. Tests in the dynamometer show that a smooth control could be realized by FOC driving control and the highest efficiency and the smallest current ripple could be achieved by FOC braking control, compared to six-step commutation braking control. Therefore, FOC braking is selected as the braking control algorithm for electric vehicles. The proposed research ensures a good motor control performance while maintaining low cost and high

  11. Structural study of ammonium metatungstate

    SciTech Connect

    Christian, Joel B. Whittingham, M. Stanley

    2008-08-15

    Several techniques have been used to study the structure of the Keggin-type polyoxometalate salt ammonium metatungstate (AMT)-(NH{sub 4}){sub 6}[H{sub 2}W{sub 12}O{sub 40}]*nH{sub 2}O, a potential fuel cell catalyst. The dehydrated salt is comprised of a mixture of crystallites of different unit cells in a centered eutactic cubic configuration, with an average unit cell of a{approx_equal}12.295. Varied orientations of the Keggin ions in the cubic arrangement create the differences, and orientational variation within each unit cell size represents an energy well. Progressive hydration of each crystallite leads to expansion of the lattice, with the degree of expansion depending on the locations of the water added in relation to the Keggin ion, which is influenced by cation location and hydrogen bonding. The structural hypothesis is supported by electron diffraction of single and multicrystal samples, by powder density measurements, X-ray powder diffraction studies, synchrotron powder X-ray diffraction, and a priori structural modeling studies. Based on the structure, projected active site densities are compared with nanostructured platinum catalysts for fuel cell application. - Graphical abstract: The structure of ammonium metatungstate powders are highly dependent on hydration and POM molecule rotation, with cation and hydrogen bonding forces directing a mixture of structures that have been studied with bulk and single-crystal methods. The illustration shows Monte Carlo simulated anion structural disorder for the fully dehydrated form of the title compound.

  12. Simulation of ENSO-like phenomena with a low-resolution coupled GCM of the global ocean and atmosphere

    SciTech Connect

    Lau, Ngarcheung; Philander, S.G.H.; Nath, M.J. )

    1992-04-01

    A 140-year simulation of the ocean-atmosphere climate system has been performed by the GFDL Climate Dynamics Project using a low-resolution coupled general circulation model (GCM). The model was subjected to annually averaged insolation throughout the integration. This coupled system exhibits well-defined fluctuations in the tropical Pacific, with a preferred time scale of 3-4 years. The characteristics of these recurrent anomalies were examined by applying an extended empirical orthogonal function (EEOF) analysis to selected model variables. These results indicate that the simulated oscillations are accompanied by coherent changes in the atmospheric and oceanic circulation. The spatial patterns associated with the leading EEOF mode indicate that SST anomalies make their first appearance off the Peru-Ecuador coast and then migrate steadily westward, with an average transit time of 12-15 months. The arrival and eventual decay of SST fluctuations in the western Pacific is typically followed by the initiation of anomalies of the opposite polarity along the American coasts. The space-time evolution of various meteorological and oceanographic signals exhibits well-defined phase relationships with the SST perturbations. Some aspects of the model behavior during these warm and cold episodes are reminiscent of observed phenomena associated with the El Nino-Southern Oscillation (ENSO). Analysis of the climatological heat budget for the top ocean layer indicates a near balance between horizontal and vertical temperature advection by the time-mean flow, vertical diffusion, and heat input from the overlying atmosphere. The principal mechanisms associated with the simulated ENSO-like cycles were then studied by examining the local heat budget for the SST perturbations. The relative importance of various linear advective processes in the heat budget exhibits a notable dependence on geographical location and on the specific phase of the ENSO-like cycle.

  13. Basic principles of static proton low-resolution spin diffusion NMR in nanophase-separated materials with mobility contrast.

    PubMed

    Schäler, Kerstin; Roos, Matthias; Micke, Peter; Golitsyn, Yury; Seidlitz, Anne; Thurn-Albrecht, Thomas; Schneider, Horst; Hempel, Günter; Saalwächter, Kay

    2015-11-01

    We review basic principles of low-resolution proton NMR spin diffusion experiments, relying on mobility differences in nm-sized phases of inhomogeneous organic materials such as block-co- or semicrystalline polymers. They are of use for estimates of domain sizes and insights into nanometric dynamic inhomogeneities. Experimental procedures and limitations of mobility-based signal decomposition/filtering prior to spin diffusion are addressed on the example of as yet unpublished data on semicrystalline poly(ϵ-caprolactone), PCL. Specifically, we discuss technical aspects of the quantitative, dead-time free detection of rigid-domain signals by aid of the magic-sandwich echo (MSE), and magic-and-polarization-echo (MAPE) and double-quantum (DQ) magnetization filters to select rigid and mobile components, respectively. Such filters are of general use in reliable fitting approaches for phase composition determinations. Spin diffusion studies at low field using benchtop instruments are challenged by rather short (1)H T1 relaxation times, which calls for simulation-based analyses. Applying these, in combination with domain sizes as determined by small-angle X-ray scattering, we have determined spin diffusion coefficients D for PCL (0.34, 0.19 and 0.032nm(2)/ms for crystalline, interphase and amorphous parts, respectively). We further address thermal-history effects related to secondary crystallization. Finally, the state of knowledge concerning the connection between D values determined locally at the atomic level, using (13)C detection and CP- or REDOR-based "(1)H hole burning" procedures, and those obtained by calibration experiments, is summarized. Specifically, the non-trivial dependence of D on the magic-angle spinning (MAS) frequency, with a minimum under static and a local maximum under moderate-MAS conditions, is highlighted. PMID:26404771

  14. Structural dynamics verification facility study

    NASA Technical Reports Server (NTRS)

    Kiraly, L. J.; Hirchbein, M. S.; Mcaleese, J. M.; Fleming, D. P.

    1981-01-01

    The need for a structural dynamics verification facility to support structures programs was studied. Most of the industry operated facilities are used for highly focused research, component development, and problem solving, and are not used for the generic understanding of the coupled dynamic response of major engine subsystems. Capabilities for the proposed facility include: the ability to both excite and measure coupled structural dynamic response of elastic blades on elastic shafting, the mechanical simulation of various dynamical loadings representative of those seen in operating engines, and the measurement of engine dynamic deflections and interface forces caused by alternative engine mounting configurations and compliances.

  15. Structural Studies of Ciliary Components

    PubMed Central

    Mizuno, Naoko; Taschner, Michael; Engel, Benjamin D.; Lorentzen, Esben

    2012-01-01

    Cilia are organelles found on most eukaryotic cells, where they serve important functions in motility, sensory reception, and signaling. Recent advances in electron tomography have facilitated a number of ultrastructural studies of ciliary components that have significantly improved our knowledge of cilium architecture. These studies have produced nanometer‐resolution structures of axonemal dynein complexes, microtubule doublets and triplets, basal bodies, radial spokes, and nexin complexes. In addition to these electron tomography studies, several recently published crystal structures provide insights into the architecture and mechanism of dynein as well as the centriolar protein SAS-6, important for establishing the 9-fold symmetry of centrioles. Ciliary assembly requires intraflagellar transport (IFT), a process that moves macromolecules between the tip of the cilium and the cell body. IFT relies on a large 20-subunit protein complex that is thought to mediate the contacts between ciliary motor and cargo proteins. Structural investigations of IFT complexes are starting to emerge, including the first three‐dimensional models of IFT material in situ, revealing how IFT particles organize into larger train-like arrays, and the high-resolution structure of the IFT25/27 subcomplex. In this review, we cover recent advances in the structural and mechanistic understanding of ciliary components and IFT complexes. PMID:22683354

  16. A Study in Structured Discussion.

    ERIC Educational Resources Information Center

    Gutzmer, Willard Ernest

    This study tested the hypothesis that group interaction skill and useful learning occur in a discussion group which is academically structured. A class procedure involving a cognitive map, member skills and roles, and group etiquette was incorporated into a class ("Education and the Contemporary Scene," Fall Quarter, 1968) at the University of…

  17. Test-retest reliability of white matter structural brain networks: a multiband diffusion MRI study

    PubMed Central

    Zhao, Tengda; Duan, Fei; Liao, Xuhong; Dai, Zhengjia; Cao, Miao; He, Yong; Shu, Ni

    2015-01-01

    The multiband EPI sequence has been developed for the human connectome project to accelerate MRI data acquisition. However, no study has yet investigated the test-retest (TRT) reliability of the graph metrics of white matter (WM) structural brain networks constructed from this new sequence. Here, we employed a multiband diffusion MRI (dMRI) dataset with repeated scanning sessions and constructed both low- and high-resolution WM networks by volume- and surface-based parcellation methods. The reproducibility of network metrics and its dependence on type of construction procedures was assessed by the intra-class correlation coefficient (ICC). We observed conserved topological architecture of WM structural networks constructed from the multiband dMRI data as previous findings from conventional dMRI. For the global network properties, the first order metrics were more reliable than second order metrics. Between two parcellation methods, networks with volume-based parcellation showed better reliability than surface-based parcellation, especially for the global metrics. Between different resolutions, the high-resolution network exhibited higher TRT performance than the low-resolution in terms of the global metrics with a large effect size, whereas the low-resolution performs better in terms of local (region and connection) properties with a relatively low effect size. Moreover, we identified that the association and primary cortices showed higher reproducibility than the paralimbic/limbic regions. The important hub regions and rich-club connections are more reliable than the non-hub regions and connections. Finally, we found WM networks from the multiband dMRI showed higher reproducibility compared with those from the conventional dMRI. Together, our results demonstrated the fair to good reliability of the WM structural brain networks from the multiband EPI sequence, suggesting its potential utility for exploring individual differences and for clinical applications. PMID

  18. Navy theater ballistic missile defense boost multispectral discrimination requirements for low-resolution detection, classification, and high-resolution aimpoint selection

    NASA Astrophysics Data System (ADS)

    Paiva, Clifford A.

    1998-03-01

    The U.S. Navy has been requested to provide insightful responses to questions regarding low and high resolution target discrimination and target classification capabilities for short and medium range ballistic missiles (SRBM/MRBM). Specific targets studied for this paper include the solid booster and the associated attitude control system (ACS) liquid divert thruster systems. Discriminants selected include booster and ACS separation debris, as well as fuel vent phenomena. Debris and vent cloud containment and elimination through Gaussian suppression techniques have been implemented for low resolution assessment for target detection and tracking. Target gradient edge intensities were extracted for aimpoint selection and will be added to the pattern referencing library database at NSWC. The results of this study indicate an increasing requirement for advanced image processing on the focal plane array of a generic LEAP (light exo-atmospheric projectile) type kill kinetic vehicle (KKV) in order to implement effective target and aimpoint detection/tracking correlation matching routines.

  19. Quantitative treatment of coarsely binned low-resolution recordings in molecular absorption spectroscopy

    NASA Astrophysics Data System (ADS)

    Spietz, Peter; Martín, Juan Carlos Gómez; Burrows, John P.

    2006-06-01

    Optical multichannel detectors like photodiode arrays or CCD cameras combined with grating spectrometers are commonly used as detection systems in quantitative absorption spectroscopy. As a trade-off to broad spectral coverage, banded spectral features are sometimes recorded with insufficient spectral resolution and/or insufficiently fine detector binning. This renders the true physical spectrum of recorded intensities changed by instrumental and spectrum specific artefacts thus impeding comparability between results from different set-ups. In this work, it is demonstrated that in the case of a "well-behaved" - i.e. free of ro-vibronic structure - absorption band like the iodine monoxide IO(4 ← 0) transition, these effects can easily change the apparent peak absorption by up to 50%. Also deviations from the strict linearity (Beer-Lambert's law) between absorber concentration and apparent, i.e. pixelwise optical density occur. This can be critical in studies of chemical kinetics. It is shown that the observed non-linearity can cause errors of up to 50% in the determination of a second order rate coefficient for the IO self reaction. To overcome the problem, a consistent and rigorous integral approach for the treatment of intensity recordings is developed. Linearity between optical density and absorber concentration thereby is re-established. The method is validated using artificial test data as well as experimental data of the IO(4 ← 0) absorption transition, obtained in the context of I 2/O 3 photochemistry studies. The agreement is accurate to within ±2% (test data) and ±3% (experimental data) supporting the validity of the approach. Possible consequences for other spectroscopic work are indicated.

  20. Quantitative treatment of coarsely binned low-resolution recordings in molecular absorption spectroscopy.

    PubMed

    Spietz, Peter; Martín, Juan Carlos Gómez; Burrows, John P

    2006-06-01

    Optical multichannel detectors like photodiode arrays or CCD cameras combined with grating spectrometers are commonly used as detection systems in quantitative absorption spectroscopy. As a trade-off to broad spectral coverage, banded spectral features are sometimes recorded with insufficient spectral resolution and/or insufficiently fine detector binning. This renders the true physical spectrum of recorded intensities changed by instrumental and spectrum specific artefacts thus impeding comparability between results from different set-ups. In this work, it is demonstrated that in the case of a "well-behaved"--i.e. free of ro-vibronic structure--absorption band like the iodine monoxide IO(4<--0) transition, these effects can easily change the apparent peak absorption by up to 50%. Also deviations from the strict linearity (Beer-Lambert's law) between absorber concentration and apparent, i.e. pixelwise optical density occur. This can be critical in studies of chemical kinetics. It is shown that the observed non-linearity can cause errors of up to 50% in the determination of a second order rate coefficient for the IO self reaction. To overcome the problem, a consistent and rigorous integral approach for the treatment of intensity recordings is developed. Linearity between optical density and absorber concentration thereby is re-established. The method is validated using artificial test data as well as experimental data of the IO(4<--0) absorption transition, obtained in the context of I2/O3 photochemistry studies. The agreement is accurate to within +/-2% (test data) and +/-3% (experimental data) supporting the validity of the approach. Possible consequences for other spectroscopic work are indicated. PMID:16387540

  1. A Robust Algorithm for Thickness Computation at Low Resolution and Its Application to In Vivo Trabecular Bone CT Imaging

    PubMed Central

    Liu, Yinxiao; Jin, Dakai; Li, Cheng; Janz, Kathleen F.; Burns, Trudy L.; Torner, James C.; Levy, Steven M.; Saha, Punam K.

    2015-01-01

    Adult bone diseases, especially osteoporosis, lead to increased risk of fracture which in turn is associated with substantial morbidity, mortality, and financial costs. Clinically, osteoporosis is defined by low bone mineral density; however, increasing evidence suggests that the microarchitectural quality of trabecular bone (TB) is an important determinant of bone strength and fracture risk. Accurate measures of TB thickness and marrow spacing is of significant interest for early diagnosis of osteoporosis or treatment effects. Here, we present a new robust algorithm for computing TB thickness and marrow spacing at a low resolution achievable in vivo. The method uses a star-line tracing technique that effectively deals with partial voluming effects of in vivo imaging with voxel size comparable to TB thickness. Also, the method avoids the problem of digitization associated with conventional algorithms based on sampling distance transform along skeletons. Accuracy of the method was examined using computer-generated phantom images, while the robustness of the method was evaluated on human ankle specimens in terms of stability across a wide range of voxel sizes, repeat scan reproducibility under in vivo conditions, and correlation between thickness values computed at ex vivo and in vivo imaging resolutions. Also, the sensitivity of the method was examined by evaluating its ability to predict the bone strength of cadaveric specimens. Finally, the method was evaluated in a human study involving 40 healthy young-adult volunteers (age: 19–21 years; 20 males and 20 females) and ten athletes (age: 19–21 years; six males and four females). Across a wide range of voxel sizes, the new method is significantly more accurate and robust as compared to conventional methods. Both TB thickness and marrow spacing measures computed using the new method demonstrated strong associations (R2 ∈ [0.83, 0.87]) with bone strength. Also, the TB thickness and marrow spacing measures

  2. Interpretation of very low resolution X-ray electron-density maps using core objects

    SciTech Connect

    Heuser, Philipp Langer, Gerrit G.; Lamzin, Victor S.

    2009-07-01

    The interpretation of a 20 Å resolution electron-density map using segmentation and pattern-recognition-based identification of domain shapes is described. A novel approach to obtaining structural information from macromolecular X-ray data extending to resolutions as low as 20 Å is presented. Following a simple map-segmentation procedure, the approximate shapes of the domains forming the structure are identified. A pattern-recognition comparative analysis of these shapes and those derived from the structures of domains from the PDB results in candidate structural models that can be used for a fit into the density map. It is shown that the placed candidate models can be employed for subsequent phase extension to higher resolution.

  3. Computational Studies of Flame Structures

    NASA Astrophysics Data System (ADS)

    Amin, Vaishali

    This thesis is concerned with computational studies of laminar flame structures using detailed and skeletal chemical kinetic mechanisms. Elementary reactions in these mechanisms control the observable combustion properties such as flame speed, autoignition temperature, ignition delay time, and extinction characteristics in nonpremixed and premixed flame phenomena. First part of thesis deals with computational investigations of influence of carbon monoxide and hydrogen addition on methane flames stabilized in counterflow configuration. Computations were performed employing detailed chemical kinetic mechanism---the San Diego mechanism. In case of nonpremixed flames, effect of carbon xvi monoxide addition on structure and critical condition of extinction were examined. Differences between addition on fuel and oxidizer sides were investigated and plausible explanation given for the differences. For premixed flames, effect of addition of hydrogen and carbon monoxide to reactant mixture was studied. Critical conditions of extinction were predicted using computations for various compositions. Rates of production and consumption of various species were calculated and flame structure was analyzed for nonpremixed and premixed flames. It was found that moderate amount of carbon monoxide addition to methane enhances flame reactivity. However, with large amount of carbon monoxide addition, additive chemistry dominates. Addition of increasing amounts of hydrogen in premixed reactant stream enhances methane flame reactivity. In second part of thesis, kinetic modeling was performed to elucidate the structure and mechanism of extinction and autoignition of nonpremixed toluene flames in counterflow configuration. Computations were performed using detailed chemistry to determine flame structure and to obtain values for critical conditions of extinction and autoignition. Sensitivity analysis of rate parameters, reaction pathway analysis, and spatial reaction rate profiles were used to

  4. Development of an iterative reconstruction method to overcome 2D detector low resolution limitations in MLC leaf position error detection for 3D dose verification in IMRT.

    PubMed

    Visser, R; Godart, J; Wauben, D J L; Langendijk, J A; Van't Veld, A A; Korevaar, E W

    2016-05-21

    The objective of this study was to introduce a new iterative method to reconstruct multi leaf collimator (MLC) positions based on low resolution ionization detector array measurements and to evaluate its error detection performance. The iterative reconstruction method consists of a fluence model, a detector model and an optimizer. Expected detector response was calculated using a radiotherapy treatment plan in combination with the fluence model and detector model. MLC leaf positions were reconstructed by minimizing differences between expected and measured detector response. The iterative reconstruction method was evaluated for an Elekta SLi with 10.0 mm MLC leafs in combination with the COMPASS system and the MatriXX Evolution (IBA Dosimetry) detector with a spacing of 7.62 mm. The detector was positioned in such a way that each leaf pair of the MLC was aligned with one row of ionization chambers. Known leaf displacements were introduced in various field geometries ranging from  -10.0 mm to 10.0 mm. Error detection performance was tested for MLC leaf position dependency relative to the detector position, gantry angle dependency, monitor unit dependency, and for ten clinical intensity modulated radiotherapy (IMRT) treatment beams. For one clinical head and neck IMRT treatment beam, influence of the iterative reconstruction method on existing 3D dose reconstruction artifacts was evaluated. The described iterative reconstruction method was capable of individual MLC leaf position reconstruction with millimeter accuracy, independent of the relative detector position within the range of clinically applied MU's for IMRT. Dose reconstruction artifacts in a clinical IMRT treatment beam were considerably reduced as compared to the current dose verification procedure. The iterative reconstruction method allows high accuracy 3D dose verification by including actual MLC leaf positions reconstructed from low resolution 2D measurements. PMID:27100169

  5. Development of an iterative reconstruction method to overcome 2D detector low resolution limitations in MLC leaf position error detection for 3D dose verification in IMRT

    NASA Astrophysics Data System (ADS)

    Visser, R.; Godart, J.; Wauben, D. J. L.; Langendijk, J. A.; van’t Veld, A. A.; Korevaar, E. W.

    2016-05-01

    The objective of this study was to introduce a new iterative method to reconstruct multi leaf collimator (MLC) positions based on low resolution ionization detector array measurements and to evaluate its error detection performance. The iterative reconstruction method consists of a fluence model, a detector model and an optimizer. Expected detector response was calculated using a radiotherapy treatment plan in combination with the fluence model and detector model. MLC leaf positions were reconstructed by minimizing differences between expected and measured detector response. The iterative reconstruction method was evaluated for an Elekta SLi with 10.0 mm MLC leafs in combination with the COMPASS system and the MatriXX Evolution (IBA Dosimetry) detector with a spacing of 7.62 mm. The detector was positioned in such a way that each leaf pair of the MLC was aligned with one row of ionization chambers. Known leaf displacements were introduced in various field geometries ranging from  ‑10.0 mm to 10.0 mm. Error detection performance was tested for MLC leaf position dependency relative to the detector position, gantry angle dependency, monitor unit dependency, and for ten clinical intensity modulated radiotherapy (IMRT) treatment beams. For one clinical head and neck IMRT treatment beam, influence of the iterative reconstruction method on existing 3D dose reconstruction artifacts was evaluated. The described iterative reconstruction method was capable of individual MLC leaf position reconstruction with millimeter accuracy, independent of the relative detector position within the range of clinically applied MU’s for IMRT. Dose reconstruction artifacts in a clinical IMRT treatment beam were considerably reduced as compared to the current dose verification procedure. The iterative reconstruction method allows high accuracy 3D dose verification by including actual MLC leaf positions reconstructed from low resolution 2D measurements.

  6. Structural studies of bee melittin

    SciTech Connect

    Eisenberg, D.; Terwilliger, T.C.; Tsui, F.

    1980-10-01

    The question of how proteins refold in passing from an aqueous phase to an amphipathic environment such as a membrane is beig addressed by a structural study of bee melittin. Melittin is the toxic, main protein of bee venom, and has been shown by others to integrate into natural and synthetic membranes and to lyse a variety of cells. This function is presumably related to its unusual sequence. Except for charges at the N-terminus and at lysine 7, the first 20 residues are largely apolar. In contrast, the last six residues contain four charges and two polar residues.

  7. Map self-validation: a useful discriminator of phase correctness at low resolution.

    PubMed

    Langs, D A; Blessing, R H; Guo, D

    2001-04-01

    A new map-validation procedure is based on the correlation-coefficient agreement between the observed structure-factor magnitudes and their extrapolated values from suitably modified electron-density maps from which they have been each in turn systematically excluded. The correlation coefficient tends to a maximum as the phase errors in a map are reduced. This principle was used to resolve the single-wavelength anomalous scattering (SAS) and single-derivative isomorphous replacement (SIR) phase ambiguity for a number of error-free trial structures. Applications employing real data sets tend to be more difficult owing to data incompleteness and errors affecting the construction of the Argand diagram. PMID:11264587

  8. Prediction of RNA binding proteins comes of age from low resolution to high resolution.

    PubMed

    Zhao, Huiying; Yang, Yuedong; Zhou, Yaoqi

    2013-10-01

    Networks of protein-RNA interactions is likely to be larger than protein-protein and protein-DNA interaction networks because RNA transcripts are encoded tens of times more than proteins (e.g. only 3% of human genome coded for proteins), have diverse function and localization, and are controlled by proteins from birth (transcription) to death (degradation). This massive network is evidenced by several recent experimental discoveries of large numbers of previously unknown RNA-binding proteins (RBPs). Meanwhile, more than 400 non-redundant protein-RNA complex structures (at 25% sequence identity or less) have been deposited into the protein databank. These sequences and structural resources for RBPs provide ample data for the development of computational techniques dedicated to RBP prediction, as experimentally determining RNA-binding functions is time-consuming and expensive. This review compares traditional machine-learning based approaches with emerging template-based methods at several levels of prediction resolution ranging from two-state binding/non-binding prediction, to binding residue prediction and protein-RNA complex structure prediction. The analysis indicates that the two approaches are complementary and their combinations may lead to further improvements. PMID:23872922

  9. Sr/Ca ratios in cold-water corals - a 'low-resolution' temperature archive?

    NASA Astrophysics Data System (ADS)

    Rüggeberg, Andres; Riethdorf, Jan-Rainer; Raddatz, Jacek; López Correa, Matthias; Montagna, Paolo; Dullo, Wolf-Christian; Freiwald, André

    2010-05-01

    One of the basic data to understand global change and past global changes is the measurement and the reconstruction of temperature of marine water masses. E.g. seawater temperature controls the density of seawater and in combination with salinity is the major driving force for the oceans circulation system. Geochemical investigations on cold-water corals Lophelia pertusa and Desmophyllum cristagalli indicated the potential of these organisms as high-resolution archives of environmental parameters from intermediate and deeper water masses (Adkins and Boyle 1997). Some studies tried to use cold-water corals as a high-resolution archive of temperature and salinity (Smith et al. 2000, 2002; Blamart et al. 2005; Lutringer et al. 2005). However, the fractionation of stable isotopes (delta18O and delta13C) and element ratios (Sr/Ca, Mg/Ca, U/Ca) are strongly influenced by vital effects (Shirai et al. 2005; Cohen et al. 2006), and difficult to interpret. Nevertheless, ongoing studies indicate the potential of a predominant temperature dependent fractionation of distinct isotopes and elements (e.g. Li/Ca, Montagna et al. 2008; U/Ca, Mg/Ca, delta18O, Lòpez Correa et al. 2008; delta88/86Sr, Rüggeberg et al. 2008). Within the frame of DFG-Project TRISTAN and Paläo-TRISTAN (Du 129/37-2 and 37-3) we investigated live-collected specimens of cold-water coral L. pertusa from all along the European continental margin (Northern and mid Norwegian shelves, Skagerrak, Rockall and Porcupine Bank, Galicia Bank, Gulf of Cadiz, Mediterranean Sea). These coral samples grew in waters characterized by temperatures between 6°C and 14°C. Electron Microprobe investigations along the growth direction of individual coral polyps were applied to determine the relationship between the incorporation of distinct elements (Sr, Ca, Mg, S). Cohen et al. (2006) showed for L. pertusa from the Kosterfjord, Skagerrak, that ~25% of the coral's Sr/Ca ratio is related to temperature, while 75% are influenced

  10. Sr/Ca ratios in cold-water corals - a 'low-resolution' temperature archive?

    NASA Astrophysics Data System (ADS)

    Rüggeberg, Andres; Riethdorf, Jan-Rainer; Raddatz, Jacek; López Correa, Matthias; Montagna, Paolo; Dullo, Wolf-Christian; Freiwald, André

    2010-05-01

    One of the basic data to understand global change and past global changes is the measurement and the reconstruction of temperature of marine water masses. E.g. seawater temperature controls the density of seawater and in combination with salinity is the major driving force for the oceans circulation system. Geochemical investigations on cold-water corals Lophelia pertusa and Desmophyllum cristagalli indicated the potential of these organisms as high-resolution archives of environmental parameters from intermediate and deeper water masses (Adkins and Boyle 1997). Some studies tried to use cold-water corals as a high-resolution archive of temperature and salinity (Smith et al. 2000, 2002; Blamart et al. 2005; Lutringer et al. 2005). However, the fractionation of stable isotopes (delta18O and delta13C) and element ratios (Sr/Ca, Mg/Ca, U/Ca) are strongly influenced by vital effects (Shirai et al. 2005; Cohen et al. 2006), and difficult to interpret. Nevertheless, ongoing studies indicate the potential of a predominant temperature dependent fractionation of distinct isotopes and elements (e.g. Li/Ca, Montagna et al. 2008; U/Ca, Mg/Ca, delta18O, Lòpez Correa et al. 2008; delta88/86Sr, Rüggeberg et al. 2008). Within the frame of DFG-Project TRISTAN and Paläo-TRISTAN (Du 129/37-2 and 37-3) we investigated live-collected specimens of cold-water coral L. pertusa from all along the European continental margin (Northern and mid Norwegian shelves, Skagerrak, Rockall and Porcupine Bank, Galicia Bank, Gulf of Cadiz, Mediterranean Sea). These coral samples grew in waters characterized by temperatures between 6°C and 14°C. Electron Microprobe investigations along the growth direction of individual coral polyps were applied to determine the relationship between the incorporation of distinct elements (Sr, Ca, Mg, S). Cohen et al. (2006) showed for L. pertusa from the Kosterfjord, Skagerrak, that ~25% of the coral's Sr/Ca ratio is related to temperature, while 75% are influenced

  11. Structural studies of the formation of lipoplexes between siRNA and selected bis-imidazolium gemini surfactants.

    PubMed

    Andrzejewska, W; Pietralik, Z; Skupin, M; Kozak, M

    2016-10-01

    Dicationic (gemini) surfactants are agents that can be used for the preparation of stable complexes of nucleic acids, particularly siRNA for therapeutic purposes. In this study, we demonstrated that bis-imidazolium gemini surfactants with variable lengths of dioxyalkyl linker groups (from dioxyethyl to dioxydodecyl) and dodecyl side chains are excellent for the complexation of siRNA. All of these compounds effectively complexed siRNA in a charge ratio range (p/n) of 1.5-10. The low resolution structure of siRNA oligomers was characterised by small angle scattering of synchrotron radiation (SR-SAXS) and ab initio modelling. The structures of the formed complexes were also analysed using SR-SAXS, circular dichroism studies and electrophoretic mobility tests. The most promising agents for complexation with siRNA were the surfactants that contained dioxyethyl and dioxyhexyl spacer groups. PMID:27424091

  12. Accurate VoF based curvature evaluation method for low-resolution interface geometries

    NASA Astrophysics Data System (ADS)

    Owkes, Mark; Herrmann, Marcus; Desjardins, Olivier

    2014-11-01

    The height function method is a common approach to compute the curvature of a gas-liquid interface in the context of the volume-of-fluid method. While the approach has been shown to produce second-order curvature estimates for many interfaces, the height function method deteriorates when the curvature becomes large and the interface becomes under-resolved by the computational mesh. In this work, we propose a modification to the height function method that improves the curvature calculation for under-resolved structures. The proposed scheme computes heights within columns that are not aligned with the underlying computational mesh but rather the interface normal vector which are found to be more robust for under-resolved interfaces. A computational geometry toolbox is used to compute the heights in the complex geometry that is formed at the intersection of the computational mesh and the columns. The resulting scheme has significantly reduced curvature errors for under-resolved interfaces and recovers the second-order convergence of the standard height function method for well-resolved interfaces.

  13. Comparative analysis of dioxins and furans by electron impact, high-resolution mass spectrometry and by electron capture, negative ionization, low-resolution mass spectrometry

    SciTech Connect

    Koester, C.J.; Harless, R.L.; Hites, R.A.

    1990-01-01

    Electron impact, high resolution mass spectrometry (HRMS) is currently the method of choice for the analysis of polychlorinated dibenso-p-dioxins and dibenzofurans (PCDD/F) because of its ability to detect PCDD/F in the presence of interfering compounds, such as polychlorinated biphenyls (PCB), which cannot be resolved by low resolution methods. The PDCC/F analyses may also be performed using electron capture, negative ionization (ECNI) low resolution mass spectrometry, providing extensive sample preparation is done to remove interferences. Before ECNI low resolution mass spectrometry (MS) can be accepted as a routine method for PCDD/F analysis, it is necessary to show that results generated by this method are comparable to those obtained by HRMS. Known mixtures and unknown air samples were analyzed by electron impact HRMS (Finnigan MAT 90 system) and by ECNI low resolution MS (Hewlett Packard 5985B). Both instruments were fitted with a gas chromatographic inlet. The PCDD/F concentrations determined by the two techniques compare favorably, typically within 20%. The major difference between these two methods is that the ECNI low resolution method shows poor sensitivity in detecting 2,3,7,8-tetrachlorodioxin. However, ECNI MS offers the advantage of lower detection limits (50-100 fg) than electron impact HRMS (0.1 to 0.5 pg). These results suggest that ECNI low resolution MS can be a simple, low cost alternative to the common high resolution methods used for PCDD/F analysis.

  14. Performance evaluation of a simulated data-flow computer with low-resolution actors

    SciTech Connect

    Gaudiot, J.L.; Ercegovac, M.D.

    1985-11-01

    In the ambition to go beyond a single-processor architecture, to enhance programmability, and to take advantage of the power brought by VLSI devices, data-flow systems and languages were devised. Indeed, due to their functional semantics, these languages offer promise in the area of multiprocessor systems design and will possibly enable the development of computers comprising large numbers of processors with a corresponding increase in performance. Several important design problems have to be surmounted and are described here. The authors thus present a ''variable-resolution'' scheme, where the level of primitives can be selected so that the overhead due to the data-flow mode of operation is reduced. A deterministic simulation of a data-flow machine with a variable number of processing elements was undertaken and is described here. The tests were performed using various program structures such as directed acyclic graphs, vector operations, and array handling. The performance results observed confirm the advantage of actors with variable size and indicate the presence of a trade-off between overhead control and the need to control parallelism in the program. The authors also look at some of the communication issues and examine the effect of several interconnection networks (dual counter-rotating rings, daisy chain, and optimal double loop network) on the performance. It is shown how increasing communication costs induce a performance degradation that can be masked when the size of the basic data-flow actor is increased. The associative memory cycle time is also changed with similar conclusions. Finally, the lower-resolution scheme is applied to the array handling case; the observations confirm the advantage of a more complex actor at the array level.

  15. Probabilistic description of ice-supersaturated layers in low resolution profiles of relative humidity

    NASA Astrophysics Data System (ADS)

    Dickson, N. C.; Gierens, K. M.; Rogers, H. L.; Jones, R. L.

    2010-07-01

    The global observation, assimilation and prediction in numerical models of ice super-saturated (ISS) regions (ISSR) are crucial if the climate impact of aircraft condensation trails (contrails) is to be fully understood, and if, for example, contrail formation is to be avoided through aircraft operational measures. Given their small scales compared to typical atmospheric model grid sizes, statistical representations of the spatial scales of ISSR are required, in both horizontal and vertical dimensions, if global occurrence of ISSR is to be adequately represented in climate models. This paper uses radiosonde launches made by the UK Meteorological Office, from the British Isles, Gibraltar, St. Helena and the Falkland Islands between January 2002 and December 2006, to investigate the probabilistic occurrence of ISSR. Each radiosonde profile is divided into 50- and 100-hPa pressure layers, to emulate the coarse vertical resolution of some atmospheric models. Then the high resolution observations contained within each thick pressure layer are used to calculate an average relative humidity and an ISS fraction for each individual thick pressure layer. These relative humidity pressure layer descriptions are then linked through a probability function to produce an s-shaped curve which empirically describes the ISS fraction in any average relative humidity pressure layer. Using this empirical understanding of the s-shaped relationship a mathematical model was developed to represent the ISS fraction within any arbitrary thick pressure layer. Two models were developed to represent both 50- and 100-hPa pressure layers with each reconstructing their respective s-shapes within 8-10% of the empirical curves. These new models can be used, to represent the small scale structures of ISS events, in modelled data where only low vertical resolution is available. This will be useful in understanding, and improving the global distribution, both observed and forecasted, of ice super-saturation.

  16. Extracting low-resolution river networks from high-resolution digital elevation models

    USGS Publications Warehouse

    Olivera, F.; Lear, M.S.; Famiglietti, J.S.; Asante, Kwasi

    2002-01-01

    Including a global river network in the land component of global climate models (GCMs) is necessary in order to provide a more complete representation of the hydrologic cycle. The process of creating these networks is called river network upscaling and consists of lowering the resolution of already available fine networks to make them compatible with GCMs. Fine-resolution river networks have a level of detail appropriate for analysis at the watershed scale but are too intensive for global hydrologic studies. A river network upscaling algorithm, which processes fine-resolution digital elevation models to determine the flow directions that best describe the flow patterns in a coarser user-defined scale, is presented. The objectives of this study were to develop an algorithm that advances the previous work in the field by being applicable at a global scale, allowing for the upscaling to be performed in a projected environment, and generating evenly distributed flow directions.

  17. Opportunities from low-resolution modelling of river morphology in remote parts of the world

    NASA Astrophysics Data System (ADS)

    Nones, M.; Guerrero, M.

    2013-10-01

    The study of rivers morphodynamics requires modelling of a variety of processes ranging from the typical small scale of fluid mechanics (e.g. flow turbulence dissipation) to the large scale of landscape evolution (e.g. fan deposition). However, simplifications inherent in the long-term modelling of large rivers derive from limited computational resource and the high level of processes detail (i.e. spatial and temporal resolution). These modelling results depend on processes parameterization and calibration over detailed field data (e.g. initial morphology). Thus, in these cases, simplified tools are attractive. Here, a simplified 1-D code is used for the modelling of very large rivers. A synthetic description of the variation of cross-sections shape is implemented on the basis of satellite images, typically available also in remote parts of the world. The model's flexibility is highlighted here, by presenting two applications. In the first case the model is used for analysing the long-term evolution of the Lower Zambezi (Africa) related to the construction of two reservoirs for hydropower exploitation; while, in the second case, the same code is applied for studying the evolution of the Middle and Lower Parana (Argentina) in light of climate variability. In both cases, having only basic data for boundary and initial conditions, the 1-D model provides results that are in agreement with past studies and that may be used to assist sediment management at watershed scale or at boundaries of more detailed modelling.

  18. Probabilistic description of ice-supersaturated layers in low resolution profiles of relative humidity

    NASA Astrophysics Data System (ADS)

    Dickson, N. C.; Gierens, K. M.; Rogers, H. L.; Jones, R. L.

    2010-02-01

    altitude, however, pressure layer depth is an important variable. Using this empirical understanding of the s-shaped relationship a mathematical model was developed to represent the ISS fraction within any arbitrary thick pressure layer. Here the statistical distributions of actual high resolution RHi observations in any thick pressure layer, along with an error function, are used to mathematically describe the s-shape. Two models were developed to represent both 50- and 100-hPa pressure layers with each reconstructing their respective s-shapes within 8-10% of the empirical curves. These new models can be used, to represent the small scale structures of ISS events, in modelled data where only low vertical resolution is available. This will be useful in understanding, and improving the global distribution, both observed and forecasted, of ice super-saturation.

  19. The low-resolution imaging spectrograph red channel CCD upgrade: fully depleted, high-resistivity CCDs for Keck

    NASA Astrophysics Data System (ADS)

    Rockosi, C.; Stover, R.; Kibrick, R.; Lockwood, C.; Peck, M.; Cowley, D.; Bolte, M.; Adkins, S.; Alcott, B.; Allen, S. L.; Brown, B.; Cabak, G.; Deich, W.,; Hilyard, D.,; Kassis, M.,; Lanclos, K.,; Lewis, J.,; Pfister, T.,; Phillips, A.,; Robinson, L.,; Saylor, M.,; Thompson, M.,; Ward, J.,; Wei, M.,; Wright, C.,

    2010-07-01

    A mosaic of two 2k x 4k fully depleted, high resistivity CCD detectors was installed in the red channel of the Low Resolution Imaging Spectrograph for the Keck-I Telescope in June, 2009 replacing a monolithic Tektronix/SITe 2k x 2k CCD. These CCDs were fabricated at Lawrence Berkeley National Laboratory (LBNL) and packaged and characterized by UCO/Lick Observatory. Major goals of the detector upgrade were increased throughput and reduced interference fringing at wavelengths beyond 800 nm, as well as improvements in the maintainability and serviceability of the instrument. We report on the main features of the design, the results of optimizing detector performance during integration and testing, as well as the throughput, sensitivity and performance of the instrument as characterized during commissioning.

  20. The coelacanth rostral organ is a unique low-resolution electro-detector that facilitates the feeding strike

    PubMed Central

    Berquist, Rachel M.; Galinsky, Vitaly L.; Kajiura, Stephen M.; Frank, Lawrence R.

    2015-01-01

    The cartilaginous and non-neopterygian bony fishes have an electric sense typically comprised of hundreds or thousands of sensory canals distributed in broad clusters over the head. This morphology facilitates neural encoding of local electric field intensity, orientation, and polarity, used for determining the position of nearby prey. The coelacanth rostral organ electric sense, however, is unique in having only three paired sensory canals with distribution restricted to the dorsal snout, raising questions about its function. To address this, we employed magnetic resonance imaging methods to map electrosensory canal morphology in the extant coelacanth, Latimeria chalumnae, and a simple dipole ‘rabbit ears' antennae model with toroidal gain function to approximate their directional sensitivity. This identified a unique focal region of electrosensitivity directly in front of the mouth, and is the first evidence of a low-resolution electro-detector that solely facilitates prey ingestion. PMID:25758410

  1. A model-based approach for detection of objects in low resolution passive-millimeter wave images

    NASA Technical Reports Server (NTRS)

    Tang, Yuan-Liang; Devadiga, Sadashiva; Kasturi, Rangachar; Harris, Randall L., Sr.

    1993-01-01

    We describe a model-based vision system to assist pilots in landing maneuvers under restricted visibility conditions. The system was designed to analyze image sequences obtained from a Passive Millimeter Wave (PMMW) imaging system mounted on the aircraft to delineate runways/taxiways, buildings, and other objects on or near runways. PMMW sensors have good response in a foggy atmosphere; but, their spatial resolution is very low. However, additional data such as airport model and approximate position and orientation of aircraft are available. We exploit these data to guide our model-based system to locate objects in the low resolution image and generate warning signals to alert the pilots. We also derive analytical expressions for the accuracy of the camera position estimate obtained by detecting the position of known objects in the image.

  2. The coelacanth rostral organ is a unique low-resolution electro-detector that facilitates the feeding strike.

    PubMed

    Berquist, Rachel M; Galinsky, Vitaly L; Kajiura, Stephen M; Frank, Lawrence R

    2015-01-01

    The cartilaginous and non-neopterygian bony fishes have an electric sense typically comprised of hundreds or thousands of sensory canals distributed in broad clusters over the head. This morphology facilitates neural encoding of local electric field intensity, orientation, and polarity, used for determining the position of nearby prey. The coelacanth rostral organ electric sense, however, is unique in having only three paired sensory canals with distribution restricted to the dorsal snout, raising questions about its function. To address this, we employed magnetic resonance imaging methods to map electrosensory canal morphology in the extant coelacanth, Latimeria chalumnae, and a simple dipole 'rabbit ears' antennae model with toroidal gain function to approximate their directional sensitivity. This identified a unique focal region of electrosensitivity directly in front of the mouth, and is the first evidence of a low-resolution electro-detector that solely facilitates prey ingestion. PMID:25758410

  3. Opportunities from low-resolution modelling of river morphology in remote parts of the world

    NASA Astrophysics Data System (ADS)

    Nones, M.; Guerrero, M.; Ronco, P.

    2014-01-01

    River morphodynamics are the result of a variety of processes, ranging from the typical small-scale of fluid mechanics (e.g. flow turbulence dissipation) to the large-scale of landscape evolution (e.g. fan deposition). However, problems inherent in the long-term modelling of large rivers derive from limited computational resources and the high level of process detail (i.e. spatial and temporal resolution). These modelling results depend on processes parameterization and calibrations based on detailed field data (e.g. initial morphology). Thus, for these cases, simplified tools are attractive. In this paper, a simplified 1-D approach is presented that is suited for modelling very large rivers. A synthetic description of the variations of cross-sections shapes is implemented on the basis of satellite images, typically also available for remote parts of the world. The model's flexibility is highlighted here by presenting two applications. In the first case, the model is used for analysing the long-term evolution of the lower Zambezi River (Africa) as it relates to the construction of two reservoirs for hydropower exploitation. In the second case, the same model is applied to study the evolution of the middle and lower Paraná River (Argentina), particularly in the context of climate variability. In both cases, having only basic data for boundary and initial conditions, the 1-D model provides results that are in agreement with past studies and therefore shows potential to be used to assist sediment management at the watershed scale or at boundaries of more detailed models.

  4. ELM: an Algorithm to Estimate the Alpha Abundance from Low-resolution Spectra

    NASA Astrophysics Data System (ADS)

    Bu, Yude; Zhao, Gang; Pan, Jingchang; Bharat Kumar, Yerra

    2016-01-01

    We have investigated a novel methodology using the extreme learning machine (ELM) algorithm to determine the α abundance of stars. Applying two methods based on the ELM algorithm—ELM+spectra and ELM+Lick indices—to the stellar spectra from the ELODIE database, we measured the α abundance with a precision better than 0.065 dex. By applying these two methods to the spectra with different signal-to-noise ratios (S/Ns) and different resolutions, we found that ELM+spectra is more robust against degraded resolution and ELM+Lick indices is more robust against variation in S/N. To further validate the performance of ELM, we applied ELM+spectra and ELM+Lick indices to SDSS spectra and estimated α abundances with a precision around 0.10 dex, which is comparable to the results given by the SEGUE Stellar Parameter Pipeline. We further applied ELM to the spectra of stars in Galactic globular clusters (M15, M13, M71) and open clusters (NGC 2420, M67, NGC 6791), and results show good agreement with previous studies (within 1σ). A comparison of the ELM with other widely used methods including support vector machine, Gaussian process regression, artificial neural networks, and linear least-squares regression shows that ELM is efficient with computational resources and more accurate than other methods.

  5. AUTOMATED DETERMINATION OF [Fe/H] AND [C/Fe] FROM LOW-RESOLUTION SPECTROSCOPY

    SciTech Connect

    Marsteller, Brian; Beers, Timothy C.; Thirupathi, Sivarani; Rossi, Silvia; Placco, Vinicius; Knapp, Gillian R.; Johnson, Jennifer A.; Lucatello, Sara E-mail: beers@ma.pmsu.edu E-mail: rossi@astro.iag.usp.br E-mail: gk@astro.princeton.edu E-mail: sara.lucatello@oapd.inaf.it

    2009-08-15

    We develop an automated spectral synthesis technique for the estimation of metallicities ([Fe/H]) and carbon abundances ([C/Fe]) for metal-poor stars, including carbon-enhanced metal-poor stars, for which other methods may prove insufficient. This technique, autoMOOG, is designed to operate on relatively strong features visible in even low- to medium-resolution spectra, yielding results comparable to much more telescope-intensive high-resolution studies. We validate this method by comparison with 913 stars which have existing high-resolution and low- to medium-resolution to medium-resolution spectra, and that cover a wide range of stellar parameters. We find that at low metallicities ([Fe/H] {approx}<-2.0), we successfully recover both the metallicity and carbon abundance, where possible, with an accuracy of {approx}0.20 dex. At higher metallicities, due to issues of continuum placement in spectral normalization done prior to the running of autoMOOG, a general underestimate of the overall metallicity of a star is seen, although the carbon abundance is still successfully recovered. As a result, this method is only recommended for use on samples of stars of known sufficiently low metallicity. For these low-metallicity stars, however, autoMOOG performs much more consistently and quickly than similar, existing techniques, which should allow for analyses of large samples of metal-poor stars in the near future. Steps to improve and correct the continuum placement difficulties are being pursued.

  6. Field-structured composite studies.

    SciTech Connect

    Martin, James Ellis; Williamson, Rodney L.

    2004-04-01

    Field-structured composites (FSCs) were produced by hosting micron-sized gold-coated nickel particles in a pre-polymer and allowing the mixture to cure in a magnetic field environment. The feasibility of controlling a composite's electrical conductivity using feedback control applied to the field coils was investigated. It was discovered that conductivity in FSCs is primarily determined by stresses in the polymer host matrix due to cure shrinkage. Thus, in cases where the structuring field was uniform and unidirectional so as to produce chainlike structures in the composite, no electrical conductivity was measured until well after the structuring field was turned off at the gel point. In situations where complex, rotating fields were used to generate complex, three-dimensional structures in a composite, very small, but measurable, conductivity was observed prior to the gel point. Responsive, sensitive prototype chemical sensors were developed based on this technology with initial tests showing very promising results.

  7. Structural studies in limestone sulfidation

    SciTech Connect

    Fenouil, L.A.; Lynn, S.

    1993-05-01

    This study investigates the sulfidation of limestone at high temperatures (700--900{degree}C) as the first step in the design of a High-Temperature Coal-Gas Clean-Up system using millimeter-size limestone particles. Several workers have found that the rate of this reaction significantly decreases after an initial 10 to 15% conversion of CaCO{sub 3} to CaS. The present work attempts to explain this feature. It is first established that millimeter-size limestone particles do not sinter at temperatures up to the CaCO{sub 3} calcination point (899{degree}C at 1.03 bar CO{sub 2} partial pressure). It is then shown that CaS sinters rapidly at 750 to 900{degree}C if CO{sub 2} is present in the gas phase. Scanning Electron Microscope (SEM) photographs and Electron Dispersive Spectroscopy (EDS) data reveal that the CaS product layer sinters and forms a quasi-impermeable coating around the CaCO{sub 3} grains that greatly hinders more H{sub 2}S from reaching the still unreacted parts of the stone. Moreover, most of the pores initially present within the limestone structure begin to disappear or, at least, are significantly reduced in size. From then on, subsequent conversion is limited by diffusion of H{sub 2}S through the CaS layer, possibly by S{sup 2{minus}} ionic diffusion. The kinetics is then adequately described by a shrinking-core model, in which a sharp front of completely converted limestone is assumed to progress toward the center of the pellet. Finally, experimental evidence and computer simulations using simple sintering models suggest that the CaS sintering, responsible for the sharp decrease in the sulfidation rate, is surface-diffusion controlled.

  8. Low-Resolution Electromagnetic Tomography (LORETA) of changed Brain Function Provoked by Pro-Dopamine Regulator (KB220z) in one Adult ADHD case

    PubMed Central

    Steinberg, Bruce; Blum, Kenneth; McLaughlin, Thomas; Lubar, Joel; Febo, Marcelo; Braverman, Eric R.; Badgaiyan, Rajendra D

    2016-01-01

    Attention Deficit-Hyperactivity Disorder (ADHD) often continues into adulthood. Recent neuroimaging studies found lowered baseline dopamine tone in the brains of affected individuals that may place them at risk for Substance Use Disorder (SUD). This is an observational case study of the potential for novel management of Adult ADHD with a non-addictive glutaminergic-dopaminergic optimization complex KB200z. Low-resolution electromagnetic tomography (LORETA) was used to evaluate the effects of KB220z on a 72-year-old male with ADHD, at baseline and one hour following administration. The resultant z-scores, averaged across Eyes Closed, Eyes Open and Working Memory conditions, increased for each frequency band, in the anterior, dorsal and posterior cingulate regions, as well as the right dorsolateral prefrontal cortex during Working Memory, with KB220z. These scores are consistent with other human and animal neuroimaging studies that demonstrated increased connectivity volumes in reward circuitry and may offer a new approach to ADHD treatment. However, larger randomized trials to confirm these results are required. PMID:27610420

  9. Electrical sources of P300 event-related brain potentials revealed by low resolution electromagnetic tomography. 2. Effects of nootropic therapy in age-associated memory impairment.

    PubMed

    Anderer, P; Saletu, B; Semlitsch, H V; Pascual-Marqui, R D

    1998-01-01

    In a double-blind, placebo-controlled study the effects of Actovegin on frontal and parietal electrical P300 sources revealed by low resolution electromagnetic tomography (LORETA) were studied in age-associated memory impairment (AAMI) patients. Actovegin is a protein-free metabolically active hemoderivative improving oxygen and glucose utilization. Each patient had, in randomized order, a treatment of 2 weeks with 250 ml 20% Actovegin and 250 ml placebo daily. Auditory ERPs were recorded before and 5 h after drug administration on day 1 (acute effect) and on day 15 (subacute and superimposed effect). Compared to age- and sex-matched normal controls, AAMI patients showed a trend towards P300 latency prolongation and a significantly reduced P300 global field power (GFP). Maximal LORETA source strength did not differ from controls. After Actovegin parietal P300 scalp amplitudes increased, while frontal and temporal amplitudes decreased as compared to placebo. This increase in hilliness, measured by the GFP, was significant. Moreover, the parietal P300 source strength increased after acute, subacute and superimposed infusion of Actovegin as compared to placebo. This may reflect improved availability of cognitive processing resources in the parietal cortex, an area that on the one hand plays an important role in fundamental aspects of attention and on the other hand has been found to be functionally impaired in dementia. PMID:9438269

  10. Potential radionuclide emissions from stacks on the Hanford site, Part 2: Dose assessment methodology using portable low-resolution gamma spectroscopy

    SciTech Connect

    Barnett, J.M.

    1995-02-01

    In September 1992, the Westinghouse Hanford Company began developing an in situ measurement method to assess gamma radiation emanating from high-efficiency particulate air filters using portable low-resolution gamma spectroscopy. The purpose of the new method was to assess radioactive exhaust stack air emissions from empirical data rather than from theoretical models and to determine the potential unabated dose to an offsite theoretical maximally exposed individual. In accordance with Title 40, Code of Federal Regulations, Part 61, Subpart H, {open_quotes}National Emission Standards for Hazardous Air Pollutants{close_quotes}, stacks that have the potential to emit {ge} 1 {mu}Sv y{sup {minus}1} (0.1 mrem y{sup {minus}1}) to the maximally exposed individual are considered {open_quotes}major{close_quotes} and must meet the continuous monitoring requirements. After the method was tested and verified, the U.S. Environmental Protection Agency, Region 10, approved its use in June 1993. Of the 125 stacks operated by the Westinghouse Hanford Company, 22 were targeted for evaluation by this method, and 15 were assessed. (The method could not be applied at seven stacks because of excessive background radiation or because no gamma emitting particles appear in the emission stream.) The most significant result from this study was the redesignation of the T Plant main stack. The stack was assessed as being {open_quotes}minor{close_quotes}, and it now only requires periodic confirmatory measurements and meets federally imposed sampling requirements.

  11. Accurate optical wavefront reconstruction based on reciprocity of an optical path using low resolution spatial light modulators

    NASA Astrophysics Data System (ADS)

    Li, Zhiyang

    2010-10-01

    A method for high precision optical wavefront reconstruction using low resolution spatial light modulators (SLMs) was proposed. It utilizes an adiabatic waveguide taper consisting of a plurality of single-mode waveguides to decompose an incident light field into simple fundamental modes of the single-mode waveguides. By digital generation of the conjugate fields of those simple fundamental modes a field proportional to the original incident light field might be reconstructed accurately based on reciprocity. Devices based on the method using transparent and reflective SLMs possess no aberration like that of a conventional optic lens and are able to achieve diffraction limited resolution. Specifically on the surface of the narrow end of a taper a resolution much higher than half of the wavelength is attainable. The device may work in linear mode and possesses unlimited theoretical 3D space-bandwidth product (SBP). The SBP of a real device is limited by the accuracy of SLMs. A pair of 8-bit SLMs with 1000 × 1000 = 10 6 pixels could provide a SBP of about 5 × 10 4. The SBP may expand by 16 times if 10-bit SLMs with the same number of pixels are employed or 16 successive frames are used to display one scene. The device might be used as high precision optical tweezers, or employed for continuous or discrete real-time 3D display, 3D measurement, machine vision, etc.

  12. Low-resolution FTIR continuous monitoring/process control system to minimize HCl emissions in aluminum casting operations

    NASA Astrophysics Data System (ADS)

    Dunder, Thomas A.

    1999-12-01

    In a Department of Energy funded project, a low resolution Fourier Transform IR Continuous Emissions Monitoring (FTIR CEM) and Process Control system was developed and evaluated for use in minimizing HCl emissions during aluminum casting operations. In the casting process, molten aluminum is treated by fluxing with chlorine to remove alkali and hydrogen impurities. The industry has traditionally used a stoichiometric excess of chlorine to ensure metal quality, with resulting atmospheric emissions of HCl. The FTIR system can potentially be used to reduce emission when employed as a closed-loop process control device to monitor the HCl concentration and thereby reduce chlorine usage while maintaining product quality. In the initial project phase, tests were conducted under varying process conditions at a pilot-scale casting facility. The goals of these test included demonstrating that the FTIR monitor could provide closed-loop control of chlorine use, correlating HCl emission with metal quality, and verifying that the instrumentation could operate under harsh casting facility conditions. The system will subsequently be tested at two aluminum production facilities. This paper summarizes the results from the initial evaluation of the FTIR CEM/Process Control system.

  13. LOW-RESOLUTION SPECTROSCOPY FOR THE GLOBULAR CLUSTERS WITH SIGNS OF SUPERNOVA ENRICHMENT: M22, NGC 1851, AND NGC 288

    SciTech Connect

    Lim, Dongwook; Han, Sang-Il; Lee, Young-Wook; Roh, Dong-Goo; Sohn, Young-Jong; Chun, Sang-Hyun; Lee, Jae-Woo; Johnson, Christian I.

    2015-01-01

    There is increasing evidence for the presence of multiple red giant branches (RGBs) in the color-magnitude diagrams of massive globular clusters (GCs). In order to investigate the origin of this split on the RGB, we have performed new narrow-band Ca photometry and low-resolution spectroscopy for M22, NGC 1851, and NGC 288. We find significant differences (more than 4σ) in calcium abundance from the spectroscopic HK' index for M22 and NGC 1851. We also find more than 8σ differences in CN-band strength between the Ca-strong and Ca-weak subpopulations for these GCs. For NGC 288, however, a large difference is detected only in the CN strength. The calcium abundances of RGB stars in this GC are identical to within the errors. This is consistent with the conclusion from our new Ca photometry where the RGB splits are confirmed in M22 and NGC 1851, but not in NGC 288. We also find interesting differences in the CN-CH correlations among these GCs. While CN and CH are anti-correlated in NGC 288, they show a positive correlation in M22. NGC 1851, however, shows no difference in CH between the two groups of stars with different CN strengths. We suggest that all of these systematic differences would be best explained by how strongly Type II supernovae enrichment has contributed to the chemical evolution of these GCs.

  14. Gender classification in low-resolution surveillance video: in-depth comparison of random forests and SVMs

    NASA Astrophysics Data System (ADS)

    Geelen, Christopher D.; Wijnhoven, Rob G. J.; Dubbelman, Gijs; de With, Peter H. N.

    2015-03-01

    This research considers gender classification in surveillance environments, typically involving low-resolution images and a large amount of viewpoint variations and occlusions. Gender classification is inherently difficult due to the large intra-class variation and interclass correlation. We have developed a gender classification system, which is successfully evaluated on two novel datasets, which realistically consider the above conditions, typical for surveillance. The system reaches a mean accuracy of up to 90% and approaches our human baseline of 92.6%, proving a high-quality gender classification system. We also present an in-depth discussion of the fundamental differences between SVM and RF classifiers. We conclude that balancing the degree of randomization in any classifier is required for the highest classification accuracy. For our problem, an RF-SVM hybrid classifier exploiting the combination of HSV and LBP features results in the highest classification accuracy of 89.9 0.2%, while classification computation time is negligible compared to the detection time of pedestrians.

  15. Assays and screening of alpha contaminated soils using low-resolution alpha spectroscopy of thick soil samples

    SciTech Connect

    Meyer, K.E.; Lucas, A.C.; Padovan, S.

    1995-04-01

    A new approach to estimating concentrations of alpha-emitting contaminants (e.g. U, Th, Ra, Pu, Am) in soil samples has been evaluated. The Victoreen Alpha Activity Monitor has been designed to empirically assay soil samples using low-resolution alpha spectroscopy, of thick soil samples. Pre-processing of the soil samples is minimal, involving only drying the soils and milling them to reduce inhomoceneities. Several laboratory tests of the instrument have been conducted. It has been shown that the instrument obeys simple counting statistics with measurement reproducibility improving with the inverse square root of the counting time. Using acquisition times of 1 to 24 hours the instrument Generated alpha assays of eighteen reference and field soil samples which were in good agreement with radiochemical analyses. It was observed that the alpha activity due to a 10pCi/g {sup 239}Pu spike added to a clean soil could be very readily distinguished from the 14pCi/g background activity of the soil. In a mock field screening test of 100 Pu-contaminated soils, the instrument demonstrated screening success rates ranging from 70% (at a screening level of 5pCi/g) to greater than 90% (at a screening level of 30pCi/g).

  16. Large space erectable structures - building block structures study

    NASA Technical Reports Server (NTRS)

    Armstrong, W. H.; Skoumal, D. E.; Straayer, J. W.

    1977-01-01

    A modular planar truss structure and a long slender boom concept identified as building block approaches to construction of large spacecraft configurations are described. The concepts are compatible in weight and volume goals with the Space Transportation System, use standard structural units, and represent high on-orbit productivity in terms of structural area or beam length. Results of structural trade studies involving static and dynamic analyses of a single module and rigid body deployment analyses to assess kinetics and kinematics of automatic deployment of the building block modules are presented.

  17. Nuclear structure studies with intermediate energy probes

    SciTech Connect

    Lee, T.S.H.

    1993-10-01

    Nuclear structure studies with pions are reviewed. Results from a recent study of 1 p-shell nuclei using (e,e{prime}), ({pi}, {pi}{prime}), and ({gamma},{pi}) reactions are reported. Future nuclear structure studies with GeV electrons at CEBAF are also briefly discussed.

  18. Overview of nucleon structure studies

    SciTech Connect

    Marc Vanderhaeghen

    2007-06-08

    A brief overview of the recent activity in the measurement of the elastic electromagnetic proton and neutron form factors is presented. It is discussed how the quality of the data has been greatly improved by performing double polarization experiments, and the role of two-photon exchange processes will be highlighted. The spatial information on the quark charge distribibutions in the nucleon resulting from the form factors measurements will be discussed, as well as the steady rate of improvements made in the lattice QCD calculations. It is discussed how generalized parton distributions have emerged as a unifying theme in hadron physics linking the spatial densities extracted from form factors with the quark momentum distribution information residing in quark structure functions. The recent progress in the electromagnetic excitation of the $\\Delta(1232)$ resonance will also briefly be discussed.

  19. Application of lanthanum halide scintillators and low-resolution dense plastics for modern MC&A needs.

    SciTech Connect

    Chung, K.; Belian, A. P.; McKigney E. A.; Russo, P. A.

    2004-01-01

    Recent developments in lanthanum halide scintillators and low-resolution dense plastics give breadth to gamma-ray methods of nuclear material detection suitable for modern MC and A needs. Demanding goals for modernization of MC and A cover both portable and continuous on-line measurement applications that are quantitative for inventory/verification, and that serve those quantitative measurement needs plant-wide. Improved performance (sensitivity and reoslution) is important for portable applications in which a single detector must measure many types of materials. Budget is a major issue for continuous inventory measurements with hundreds or even thousands of detectors placed throughout a facility. Experimentally proven resolution of under 4% for 662 keV {sup 137}Cs gamma rays measured with large cerium-doped LaCl{sub 3} (lanthanum chloride) crystals set a new performance standard for versatile, efficient portable applications comparable in price to NaI(Tl), which has been dominant for decades. While the relatively high cost of crystals remains an obstacle for the application of very large numbers of lanthanum halide scintillators as distributed networked detectors, scintillators made from high-density plastic offer a different type of solution for these gamma-ray measurements. Compared to lanthanum halide crystals they are inexpensive and can be larger in size. Despite lower resolution than NaI(Tl), a quantitative interpretation of the photopeak response of the low-cost dense plastic detectors can be tailored to the unique mechanical and spectral properties of different materials at each of hundreds of fixed on-line locations in a plant. This paper describes the properties and presents experimental results for the two new spectrometer types that, together, bracket NaI(Tl) detectors in both performance and cost, fulfilling modern demands for portable and continuous on-line accountability of uranium and plutonium.

  20. Three-Dimensional Electroencephalographic Changes on Low-Resolution Brain Electromagnetic Tomography (LORETA) During the Sleep Onset Period.

    PubMed

    Park, Doo-Heum; Ha, Jee Hyun; Ryu, Seung-Ho; Yu, Jaehak; Shin, Chul-Jin

    2015-10-01

    Electroencephalographic (EEG) patterns during sleep are markedly different from those measured during the waking state, but the process of falling asleep is not fully understood in terms of biochemical and neurophysiological aspects. We sought to investigate EEG changes that occur during the transitional period from wakefulness to sleep in a 3-dimensional manner to gain a better understanding of the physiological meaning of sleep for the brain. We examined EEG 3-dimensionally using LORETA (low-resolution electromagnetic tomography), to localize the brain region associated with changes that occur during the sleep onset period (SOP). Thirty-channel EEG was recorded in 61 healthy subjects. EEG power spectra and intracortical standardized LORETA were compared between 4 types of 30-second states, including the wakeful stage, transition stage, early sleep stage 1, and late sleep stage 1. Sleep onset began with increased delta and theta power and decreased alpha-1 power in the occipital lobe, and increased theta power in the parietal lobe. Thereafter, global reductions of alpha-1 and alpha-2 powers and greater increases of theta power in the occipito-parietal lobe occurred. As sleep became deeper in sleep stage 1, beta-2 and beta-3, powers decreased mainly in the frontal lobe and some regions of the parieto-temporo-limbic area. These findings suggest that sleep onset includes at least 3 steps in a sequential manner, which include an increase in theta waves in the posterior region of the brain, a global decrease in alpha waves, and a decrease in beta waves in the fronto-central area. PMID:25150221

  1. (High-pressure structural studies of promethium)

    SciTech Connect

    Haire, R.G.

    1988-11-15

    The primary object of the foreign travel was to carry out collaborative high-pressure structural studies at the European Institute for Transuranium Elements (EITU), Karlsruhe, Federal Republic of Germany. These studies reestablished previous collaborative investigations by ORNL and EITU that have been very productive scientifically during the past few years. The study during the present travel period was limited to a structural study of promethium metal under pressure.

  2. The Qartaba Structure (Mount Lebanon): structural study and modeling

    NASA Astrophysics Data System (ADS)

    Asmar, Chloé; Grasemann, Bernhard; Tari, Gabor

    2014-05-01

    The prominent Qartaba Anticline is located on the western side of the northern Mount Lebanon, one of the major physiographic elements in Lebanon. The studied part of this anticline (~20 km long, ~5 km wide) represents a large-scale box-fold structure bounded by two SW- and NE-vergent monoclines. The aim of the structural study on the Qartaba Anticline was to get a better understanding on the poorly known mechanism and timing of folding of the structure. The main data elements used in this study included vintage geologic maps, very high-resolution satellite images, a satellite-based Digital Elevation Model and numerous field measurements taken during several field trips in the Mount Lebanon area. The database was incorporated into an ArcGis platform in order to carry out quantitative remote sensing analysis to have a better three-dimensional understanding of the geometry of the Qartaba structure and to model it. Using the Three-Point-Method that was developed on a MatLab platform and adapted into an ArcGis toolbox, it was possible to determine dip and dip direction of the folded strata of the Qartaba Structure in order to build additional input data points besides the field observations. The results from the ArcGis Model show that the eastern and western flanks of the anticline represent oppositely verging monoclines with average dip values increasing from about 15° at the outer limits of the structure to 30° closer to the center area and reaching values up to almost 90° at the steepest part of the eastern flank. The strata become more or less horizontal on the top of the structure, just a few hundred meters away from the limbs of the anticline. Therefore, the whole structure resembles a large scale box-fold. The structural model of the Qartaba Anticline presents new constraints on the timing and the mechanism of deformation of the structure. This new model has important implications for the tectonic evolution of Lebanon, for example, the footprint of the Syrian

  3. Experimental Study of Nucleon Structure and QCD

    SciTech Connect

    Jian-Ping Chen

    2012-03-01

    Overview of Experimental Study of Nucleon Structure and QCD, with focus on the spin structure. Nucleon (spin) Structure provides valuable information on QCD dynamics. A decade of experiments from JLab yields these exciting results: (1) valence spin structure, duality; (2) spin sum rules and polarizabilities; (3) precision measurements of g{sub 2} - high-twist; and (4) first neutron transverse spin results - Collins/Sivers/A{sub LT}. There is a bright future as the 12 GeV Upgrade will greatly enhance our capability: (1) Precision determination of the valence quark spin structure flavor separation; and (2) Precision extraction of transversity/tensor charge/TMDs.

  4. Spitzer/infrared spectrograph investigation of mipsgal 24 μm compact bubbles: low-resolution observations

    SciTech Connect

    Nowak, M.; Flagey, N.; Noriega-Crespo, A.; Carey, S. J.; Van Dyk, S. D.; Billot, N.; Paladini, R.

    2014-12-01

    We present Spitzer/InfraRed Spectrograph (IRS) low-resolution observations of 11 compact circumstellar bubbles from the MIPSGAL 24 μm Galactic plane survey. We find that this set of MIPSGAL bubbles (MBs) is divided into two categories and that this distinction correlates with the morphologies of the MBs in the mid-infrared (IR). The four MBs with central sources in the mid-IR exhibit dust-rich, low-excitation spectra, and their 24 μm emission is accounted for by the dust continuum. The seven MBs without central sources in the mid-IR have spectra dominated by high-excitation gas lines (e.g., [O IV] 26.0 μm, [Ne V] 14.3 and 24.3 μm, and [Ne III] 15.5 μm), and the [O IV] line accounts for 50% to almost 100% of the 24 μm emission in five of them. In the dust-poor MBs, the [Ne V] and [Ne III] line ratios correspond to high-excitation conditions. Based on comparisons with published IRS spectra, we suggest that the dust-poor MBs are highly excited planetary nebulae (PNs) with peculiar white dwarfs (e.g., Wolf-Rayet [WR] and novae) at their centers. The central stars of the four dust-rich MBs are all massive star candidates. Dust temperatures range from 40 to 100 K in the outer shells. We constrain the extinction along the lines of sight from the IRS spectra. We then derive distance, dust masses, and dust production rate estimates for these objects. These estimates are all consistent with the nature of the central stars. We summarize the identifications of MBs made to date and discuss the correlation between their mid-IR morphologies and natures. Candidate Be/B[e]/luminous blue variable and WR stars are mainly 'rings' with mid-IR central sources, whereas PNs are mostly 'disks' without mid-IR central sources. Therefore we expect that most of the 300 remaining unidentified MBs will be classified as PNs.

  5. Structural damping studies at cryogenic temperatures

    NASA Technical Reports Server (NTRS)

    Young, Clarence P., Jr.; Buehrle, Ralph D.

    1994-01-01

    Results of an engineering study to measure changes in structural damping properties of two cryogenic wind tunnel model systems and two metallic test specimens at cryogenic temperatures are presented. Data are presented which indicate overall, a trend toward reduced structural damping at cryogenic temperatures (-250 degrees F) when compared with room temperature damping properties. The study was focused on structures and materials used for model systems tested in the National Transonic Facility (NTF). The study suggests that the significant reductions in damping at extremely cold temperatures are most likely associated with changes in mechanical joint compliance damping rather than changes in material (solid) damping.

  6. Design and construction progress of LRS2-B: a new low resolution integral-field spectrograph for the Hobby-Eberly Telescope

    NASA Astrophysics Data System (ADS)

    Chonis, Taylor S.; Lee, Hanshin; Hill, Gary J.; Cornell, Mark E.; Tuttle, Sarah E.; Vattiat, Brian L.

    2012-09-01

    The upcoming Wide-Field Upgrade (WFU) has ushered in a new era of instrumentation for the Hobby-Eberly Telescope (HET). Here, we present the design, construction progress, and lab tests completed to date of the blue-optimized second generation Low Resolution Spectrograph (LRS2-B). LRS2-B is a dual-channel, fiber fed instrument that is based on the design of the Visible Integral Field Replicable Unit Spectrograph (VIRUS), which is the new flagship instrument for carrying out the HET Dark Energy eXperiment (HETDEX). LRS2-B utilizes a microlens-coupled integral field unit (IFU) that covers a 7"x12" area on the sky having unity fill-factor with ~300 spatial elements that subsample the median HET image quality. The fiber feed assembly includes an optimized dichroic beam splitter that allows LRS2-B to simultaneously observe 370 <λ(nm) < 470 and 460 < λ(nm) < 700 at fixed resolving powers of R ≍ λ/Δλ ≍ 1900 and 1200, respectively. We discuss the departures from the nominal VIRUS design, which includes the IFU, fiber feed, camera correcting optics, and volume phase holographic grisms. Additionally, the motivation for the selection of the wavelength coverage and spectral resolution of the two channels is briefly discussed. One such motivation is the follow-up study of spectrally and (or) spatially resolved Lyα emission from z ≍ 2.5 star-forming galaxies in the HETDEX survey. LRS2-B is planned to be a commissioning instrument for the HET WFU and should be on-sky during quarter 4 of 2013. Finally, we mention the current state of LRS2-R, the red optimized sister instrument of LRS2-B.

  7. THE SEGUE STELLAR PARAMETER PIPELINE. V. ESTIMATION OF ALPHA-ELEMENT ABUNDANCE RATIOS FROM LOW-RESOLUTION SDSS/SEGUE STELLAR SPECTRA

    SciTech Connect

    Lee, Young Sun; Beers, Timothy C.; Prieto, Carlos Allende; Lai, David K.; Rockosi, Constance M.; Johnson, Jennifer A.; An, Deokkeun; Sivarani, Thirupathi; Yanny, Brian E-mail: beers@pa.msu.edu E-mail: david@ucolick.org E-mail: heather@vegemite.case.edu E-mail: deokkeun@ewha.ac.kr E-mail: yanny@fnal.gov

    2011-03-15

    We present a method for the determination of [{alpha}/Fe] ratios from low-resolution (R = 2000) SDSS/SEGUE stellar spectra. By means of a star-by-star comparison with degraded spectra from the ELODIE spectral library and with a set of moderately high-resolution (R = 15, 000) and medium-resolution (R = 6000) spectra of SDSS/SEGUE stars, we demonstrate that we are able to measure [{alpha}/Fe] from SDSS/SEGUE spectra (with S/N>20/1) to a precision of better than 0.1 dex, for stars with atmospheric parameters in the range T{sub eff} = [4500, 7000] K, log g = [1.5, 5.0], and [Fe/H] = [-1.4, +0.3], over the range [{alpha}/Fe] = [-0.1, +0.6]. For stars with [Fe/H] <-1.4, our method requires spectra with slightly higher signal-to-noise to achieve this precision (S/N>25/1). Over the full temperature range considered, the lowest metallicity star for which a confident estimate of [{alpha}/Fe] can be obtained from our approach is [Fe/H] {approx}-2.5; preliminary tests indicate that a metallicity limit as low as [Fe/H] {approx}-3.0 may apply to cooler stars. As a further validation of this approach, weighted averages of [{alpha}/Fe] obtained for SEGUE spectra of likely member stars of Galactic globular clusters (M15, M13, and M71) and open clusters (NGC 2420, M67, and NGC 6791) exhibit good agreement with the values of [{alpha}/Fe] from previous studies. The results of the comparison with NGC 6791 imply that the metallicity range for the method may extend to {approx}+0.5.

  8. Comparison of sensitivity between gas chromatography-low-resolution mass spectrometry and gas chromatography-high-resolution mass spectrometry for determining metandienone metabolites in urine.

    PubMed

    Kokkonen, J; Leinonen, A; Tuominen, J; Seppälä, T

    1999-11-12

    In doping control laboratories the misuse of anabolic androgenic steroids is commonly investigated in urine by gas chromatography-low-resolution mass spectrometry with selected ion monitoring (GC-LRMS-SIM). By using high-resolution mass spectrometry (HRMS) detection sensitivity is improved due to reduction of biological background. In our study HRMS and LRMS methods were compared to each other. Two different sets were measured both with HRMS and LRMS. In the first set metandienone (I) metabolites 17alpha-methyl-5beta-androstan-3alpha,17beta-dio l (II), 17-epimetandienone (III), 17beta-methyl-5beta-androst-1-ene-3alpha,17alpha-diol (IV) and 6beta-hydroxymetandienone (V) were spiked in urine extract prepared by solid-phase extraction, hydrolysis with beta-glucuronidase from Escherichia coli and liquid-liquid extraction. In the second set the metabolites were first spiked in blank urine samples of four male persons before pretreatment. Concentration range of the spiked metabolites was 0.1-10 ng/ml in both sets. With HRMS (resolution of 5000) detection limits were 2-10 times lower than with LRMS. However, also with the HRMS method the biological background hampered detection and compounds from matrix were coeluted with some metabolites. For this reason the S/N values of the metabolites spiked had to be first compared to S/N values of coeluted matrix compounds to get any idea of detection limits. At trace concentrations selective isolation procedures should be implemented in order to confirm a positive result. The results suggest that metandienone misuse can be detected by HRMS for a prolonged period after stopping the intake of metandienone. PMID:10595716

  9. Structures performance, benefit, cost-study

    NASA Technical Reports Server (NTRS)

    Woike, O. G.; Salemme, C.; Stearns, E.; Oritz, P.; Roberts, M. L.; Baughman, J. L.; Johnston, R. P.; Demel, H. F.; Stabrylla, R. G.; Coffinberry, G. A.

    1981-01-01

    New technology concepts and structural analysis development needs which could lead to improved life cycle cost for future high-bypass turbofans were studied. The NASA-GE energy efficient engine technology is used as a base to assess the concept benefits. Recommended programs are identified for attaining these generic structural and other beneficial technologies.

  10. Structural Studies of Biological Solids Using NMR

    NASA Astrophysics Data System (ADS)

    Ramamoorthy, Ayyalusamy

    2011-03-01

    High-resolution structure and dynamics of biological molecules are important in understanding their function. While studies have been successful in solving the structures of water-soluble biomolecules, it has been proven difficult to determine the structures of membrane proteins and fibril systems. Recent studies have shown that solid-state NMR is a promising technique and could be highly valuable in studying such non-crystalline and non-soluble biosystems. I will present strategies to study the structures of such challenging systems and also about the applications of solid-state NMR to study the modes of membrane-peptide interactions for a better assessment of the prospects of antimicrobial peptides as substitutes to antibiotics in the control of human disease. Our studies on the mechanism of membrane disruption by LL-37 (a human antimicrobial peptide), analogs of the naturally occurring antimicrobial peptide magainin2 extracted from the skin of the African frog Xenopus Laevis, and pardaxin will be presented. Solid-state NMR experiments were used to determine the secondary structure, dynamics and topology of these peptides in lipid bilayers. Similarities and difference in the cell-lysing mechanism, and their dependence on the membrane composition, of these peptides will be discussed. Atomic-level resolution NMR structures of amyloidogenic proteins revealing the misfolding pathway and early intermediates that play key roles in amyloid toxicity will also be presented.

  11. Observational capabilities of the new medium- and low-resolution spectrograph at the 1.6-m telescope of the Sayan Observatory

    NASA Astrophysics Data System (ADS)

    Burenin, R. A.; Amvrosov, A. L.; Eselevich, M. V.; Grigor'ev, V. M.; Aref'ev, V. A.; Vorob'ev, V. S.; Lutovinov, A. A.; Revnivtsev, M. G.; Sazonov, S. Yu.; Tkachenko, A. Yu.; Khorunzhev, G. A.; Yaskovich, A. L.; Pavlinsky, M. N.

    2016-05-01

    The capabilities of the new medium- and low-resolution spectrograph installed recently on the 1.6-m AZT-33IK telescope at the Sayan Observatory of the Institute of Solar-Terrestrial Physics to solve the problems of ground-based optical support for the future all-skyX-ray survey of the SRGobservatory are discussed. Results of the test observations of galaxy clusters, active galactic nuclei (AGNs) and quasars, and cataclysmic variables performed immediately after the installation of the spectrograph on the telescope are presented. The results of these observations show that the AZT-33IK telescope equipped with the new medium- and low-resolution spectrograph can provide a substantial fraction of the necessary optical observations in the program of ground-based optical support for the all-sky survey of the SRG observatory.

  12. Electromagnetic studies of nucleon and nuclear structure

    SciTech Connect

    Heisenberg, J.H.; Calarco, J.R.; Hersman, F.W.; Dawson, J.F.

    1993-06-01

    Important objectives of the group are the study of subatomic structure through experimental measurements and the interpretation of the data through modeling. The common theme that unifies the studies of strong interactions and hadronic systems is the effort to determine the electromagnetic response as completely as possible. The general approach is coincidence detection of exclusive final states and determination of the dependence on the spin variables using polarized beams and targets and outgoing nucleon polarimetry. Direct reaction and giant resonance studies of electron quasi-elastic scattering on {sup 12}C and {sup 16}O are reported, as well as work on nuclear structure models and instrumentation development.

  13. Structural methods for studying IRES function.

    PubMed

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

    2007-01-01

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

  14. Structural studies of Hollandite based radioactive wasteformd

    NASA Astrophysics Data System (ADS)

    Whittle, K. R.; Maddrell, E. R.; Ashbrook, S. E.; Sartbaeva, A.; Attfield, J. P.; Dove, M. T.; Farnan, I.; Redfern, S. A. T.

    2003-04-01

    Materials based on the hollandite-type structure, Ba1.2-xCs_x(Al,Mg,Ti)_8O16 (x=0,0.1,0.25) have been studied as a basis for 135Cs and 137Cs active waste immobilisation. Powders have been prepared using a modified 2-stage isopropoxide-gel route. The samples have been consolidated using both Hot Isostatic Pressing (HIP) and Cold Uniaxial Pressing prior to sintering.. The structures of these materials have been determined using X-ray diffraction techniques, and Magic-Angle Spinning Nuclear Magnetic Resonance (MAS-NMR). Dielectric spectroscopy has been measured for these systems to determine mobility of the Cs^+ ion in the structure. The structural data is compared for both pressing techniques and by direct comparison with the pseudo-amorphous precursor. The dielectric spectroscopy data has been collected for the pressed and fired samples.

  15. Parametric study of double cellular detonation structure

    NASA Astrophysics Data System (ADS)

    Khasainov, B.; Virot, F.; Presles, H.-N.; Desbordes, D.

    2013-05-01

    A parametric numerical study is performed of a detonation cellular structure in a model gaseous explosive mixture whose decomposition occurs in two successive exothermic reaction steps with markedly different characteristic times. Kinetic and energetic parameters of both reactions are varied in a wide range in the case of one-dimensional steady and two-dimensional (2D) quasi-steady self-supported detonations. The range of governing parameters of both exothermic steps is defined where a "marked" double cellular structure exists. It is shown that the two-level cellular structure is completely governed by the kinetic parameters and the local overdrive ratio of the detonation front propagating inside large cells. Furthermore, since it is quite cumbersome to use detailed chemical kinetics in unsteady 2D case, the proposed work should help to identify the mixtures and the domain of their equivalence ratio where double detonation structure could be observed.

  16. Shape and Albedo from Shading (SAfS) for Pixel-Level dem Generation from Monocular Images Constrained by Low-Resolution dem

    NASA Astrophysics Data System (ADS)

    Wu, Bo; Chung Liu, Wai; Grumpe, Arne; Wöhler, Christian

    2016-06-01

    ) Narrow Angle Camera (NAC) (0.5 m spatial resolution), constrained by the SELENE and LRO Elevation Model (SLDEM 2015) of 60 m spatial resolution. The results indicate that local details are largely recovered by the algorithm while low frequency topographic consistency is affected by the low-resolution DEM.

  17. Structural studies on leukaemia inhibitory factor

    SciTech Connect

    Norton, R.S.; Maurer, T.; Smith, D.K.; Nicola, N.A.

    1994-12-01

    Leukaemia Inhibitory Factor (LIF) is a pleiotropic cytokine that acts on a wide range of target cells, including mega-karyocytes, osteoblasts, hepatocytes, adipocytes, neurons, embryonic stem cells, and primordial germ cells. Many of its activities are shared with other cytokines, particularly interleukin-6, oncostatin-M, ciliary neurotrophic factor, and granulocyte colony-stimulating factor (G-CSF). Although secreted in vivo as a glycoprotein, nonglycosylated recombinant protein expressed in E. coli is fully active and has been used in our nuclear magnetic resonance (NMR) studies of the three-dimensional structure and structure-function relationships of LIF. With 180 amino acids and a molecular mass of about 20 kDa, OF is too large for direct structure determination by two-dimensional and three-dimensional {sup 1}HNMR. It is necessary to label the protein with the stable isotopes {sup 15}N and {sup 13}C and employ heteronuclear three-dimensional NMR in order to resolve and interpret the spectral information required for three-dimensional structure determination. This work has been undertaken with both human LIF and a mouse-human chimaera that binds to the human LIF receptor with the same affinity as the human protein and yet expresses in E. coli at much higher levels. Sequence-specific resonance assignments and secondary structure elements for these proteins will be presented and progress towards determination of their three-dimensional structures described.

  18. Experimental and computational study of thaumasite structure

    SciTech Connect

    Scholtzová, Eva; Kucková, Lenka; Kožíšek, Jozef; Pálková, Helena; Tunega, Daniel

    2014-05-01

    The structure of thaumasite has been studied experimentally by means of a single crystal X-ray diffraction and FTIR methods, and theoretically using density functional theory (DFT) method. Very good agreement was achieved between calculated and experimental structural parameters. In addition, calculations offered the refinement of the positions of the hydrogen atoms. The detailed analysis of the hydrogen bonds existing in the thaumasite structure has been performed. Several types of hydrogen bonds have been classified. The water molecules coordinating Ca{sup 2+} cation act as proton donors in moderate O-H···O hydrogen bonds formed with CO₃⁻²and SO₄⁻² anions. The multiple O-H···O hydrogen bonds exist among water molecules themselves. Finally, relatively weak hydrogen bonds form water molecules with the OH groups from the coordination sphere of the Si(OH)₆⁻² anion. Further, calculated vibrational spectrum allowed complete assignment of all vibrational modes which are not available from the experimental spectrum that has a complex structure with overlapped bands, especially below 1500 cm⁻¹. Highlights: • The thaumasite structure was studied experimentally and using DFT method. • We used DFT method for the refinement of the positions of hydrogen atoms. • A detailed analysis of the hydrogen bonds was done. • A complete assignment of all bands to particular types of vibrations was done.

  19. Revolutionary opportunities for materials and structures study

    SciTech Connect

    Schweiger, F.A.

    1987-02-01

    The revolutionary opportunities for materials and structures study was performed to provide Government and Industry focus for advanced materials technology. Both subsonic and supersonic engine studies and aircraft fuel burn and DOC evaluation are examined. Year 2010 goal materials were used in the advanced engine studies. These goal materials and improved component aero yielded subsonic fuel burn and DOC improvements of 13.4 percent and 5 percent, respectively and supersonic fuel burn and DOC improvements of 21.5 percent and 18 percent, respectively. Conclusions are that the supersonic study engine yielded fuel burn and DOC improvements well beyond the program goals; therefore, it is appropriate that advanced material programs be considered.

  20. Revolutionary opportunities for materials and structures study

    NASA Technical Reports Server (NTRS)

    Schweiger, F. A.

    1987-01-01

    The revolutionary opportunities for materials and structures study was performed to provide Government and Industry focus for advanced materials technology. Both subsonic and supersonic engine studies and aircraft fuel burn and DOC evaluation are examined. Year 2010 goal materials were used in the advanced engine studies. These goal materials and improved component aero yielded subsonic fuel burn and DOC improvements of 13.4 percent and 5 percent, respectively and supersonic fuel burn and DOC improvements of 21.5 percent and 18 percent, respectively. Conclusions are that the supersonic study engine yielded fuel burn and DOC improvements well beyond the program goals; therefore, it is appropriate that advanced material programs be considered.

  1. Hydroelectric structures studies using 3-dimensional methods

    SciTech Connect

    Harrell, T.R.; Jones, G.V.; Toner, C.K. )

    1989-01-01

    Deterioration and degradation of aged, hydroelectric project structures can significantly affect the operation and safety of a project. In many cases, hydroelectric headworks (in particular) have complicated geometrical configurations, loading patterns and hence, stress conditions. An accurate study of such structures can be performed using 3-dimensional computer models. 3-D computer models can be used for both stability evaluation and for finite element stress analysis. Computer aided engineering processes facilitate the use of 3-D methods in both pre-processing and post-processing of data. Two actual project examples are used to emphasize the authors' points.

  2. Studies of ferromagnetic semiconducting hybrid structures

    NASA Astrophysics Data System (ADS)

    Cheon, Miyeon

    2006-04-01

    Ga1-xMnxSb random and GaSb/Mn digital alloys at low growth temperatures by MBE have been fabricated and studied to investigate effect of Sb/Ga flux ratio on the magnetic and electronic properties. The magnetic and magnetotransport properties of random alloys are strongly dependent on Sb/Ga flux ratio. The coercive field and negative magnetoresistance increase with decreasing Sb/Ga flux ratio, while the Curie temperature remains constant at approximately 23 K, with no systematic dependence on the hole density. In contrast, the Curie temperatures for the GaSb:Mn digital alloys with different Mn surface coverages depend significantly on the Sb/Ga flux ratio, and it is also directly correlated with the hole density. Epitaxial growth of ferromagnetic thin films directly on semiconductors as well as ferromagnetic III-Mn-V semiconductors has attracted much interest of many researchers because hybrid semiconductor-ferromagnet structures are relevant to spintronic applications that rely on spin injection and tunneling from a ferromagnet into a semiconductor. Ferromagnetic metal MnAs has been one of promising magnetic materials because of its high ferromagnetic transition temperature (TC ˜ 320 K), the relatively small coercive field and its structural compatibility with commonly used III-V semiconductors. MnAs thin films with high structural quality were epitaxially grown on GaAs substrates using molecular beam epitaxy (MBE). MnAs films have been found that two structurally distinct phases, alpha- and beta-MnAs coexist in a range near the bulk phase transition temperature TC instead of an abrupt transition. MFM experiments reveal that the stripes of -MnAs have complicated magnetic domain structures at room temperature. Also the magnetic domains are very different when the temperature is decreased. Magnetization studies of MnAs epilayers, mesas without and with a Cr cap layer were carried out to investigate finite-size weakening of ferromagnetism and exchange bias effect for

  3. Structural alphabets for protein structure classification: a comparison study.

    PubMed

    Le, Quan; Pollastri, Gianluca; Koehl, Patrice

    2009-03-27

    Finding structural similarities between proteins often helps reveal shared functionality, which otherwise might not be detected by native sequence information alone. Such similarity is usually detected and quantified by protein structure alignment. Determining the optimal alignment between two protein structures, however, remains a hard problem. An alternative approach is to approximate each three-dimensional protein structure using a sequence of motifs derived from a structural alphabet. Using this approach, structure comparison is performed by comparing the corresponding motif sequences or structural sequences. In this article, we measure the performance of such alphabets in the context of the protein structure classification problem. We consider both local and global structural sequences. Each letter of a local structural sequence corresponds to the best matching fragment to the corresponding local segment of the protein structure. The global structural sequence is designed to generate the best possible complete chain that matches the full protein structure. We use an alphabet of 20 letters, corresponding to a library of 20 motifs or protein fragments having four residues. We show that the global structural sequences approximate well the native structures of proteins, with an average coordinate root mean square of 0.69 A over 2225 test proteins. The approximation is best for all alpha-proteins, while relatively poorer for all beta-proteins. We then test the performance of four different sequence representations of proteins (their native sequence, the sequence of their secondary-structure elements, and the local and global structural sequences based on our fragment library) with different classifiers in their ability to classify proteins that belong to five distinct folds of CATH. Without surprise, the primary sequence alone performs poorly as a structure classifier. We show that addition of either secondary-structure information or local information from the

  4. Computer programs for the interpretation of low resolution mass spectra: Program for calculation of molecular isotopic distribution and program for assignment of molecular formulas

    NASA Technical Reports Server (NTRS)

    Miller, R. A.; Kohl, F. J.

    1977-01-01

    Two FORTRAN computer programs for the interpretation of low resolution mass spectra were prepared and tested. One is for the calculation of the molecular isotopic distribution of any species from stored elemental distributions. The program requires only the input of the molecular formula and was designed for compatability with any computer system. The other program is for the determination of all possible combinations of atoms (and radicals) which may form an ion having a particular integer mass. It also uses a simplified input scheme and was designed for compatability with any system.

  5. Studies of Flame Structure in Microgravity

    NASA Technical Reports Server (NTRS)

    Law, C. K.; Sung, C. J.; Zhu, D. L.

    1997-01-01

    The present research endeavor is concerned with gaining fundamental understanding of the configuration, structure, and dynamics of laminar premixed and diffusion flames under conditions of negligible effects of gravity. Of particular interest is the potential to establish and hence study the properties of spherically- and cylindrically-symmetric flames and their response to external forces not related to gravity. For example, in an earlier experimental study of the burner-stabilized cylindrical premixed flames, the possibility of flame stabilization through flow divergence was established, while the resulting one-dimensional, adiabatic, stretchless flame also allowed an accurate means of determining the laminar flame speeds of combustible mixtures. We have recently extended our studies of the flame structure in microgravity along the following directions: (1) Analysis of the dynamics of spherical premixed flames; (2) Analysis of the spreading of cylindrical diffusion flames; (3) Experimental observation of an interesting dual luminous zone structure of a steady-state, microbuoyancy, spherical diffusion flame of air burning in a hydrogen/methane mixture environment, and its subsequent quantification through computational simulation with detailed chemistry and transport; (4) Experimental quantification of the unsteady growth of a spherical diffusion flame; and (5) Computational simulation of stretched, diffusionally-imbalanced premixed flames near and beyond the conventional limits of flammability, and the substantiation of the concept of extended limits of flammability. Motivation and results of these investigations are individually discussed.

  6. NMR structural studies on antifreeze proteins.

    PubMed

    Sönnichsen, F D; Davies, P L; Sykes, B D

    1998-01-01

    Antifreeze proteins (AFPs) are a structurally diverse class of proteins that bind to ice and inhibit its growth in a noncolligative manner. This adsorption-inhibition mechanism operating at the ice surface results in a lowering of the (nonequilibrium) freezing point below the melting point. A lowering of approximately 1 degree C, which is sufficient to prevent fish from freezing in ice-laden seawater, requires millimolar AFP levels in the blood. The solubility of AFPs at these millimolar concentrations and the small size of the AFPs (typically 3-15 kDa) make them ideal subjects for NMR analysis. Although fish AFPs are naturally abundant, seasonal expression, restricted access to polar fishes, and difficulties in separating numerous similar isoforms have made protein expression the method of choice for producing AFPs for structural studies. Expression of recombinant AFPs has also facilitated NMR analysis by permitting isotopic labeling with 15N and 13C and has permitted mutations to be made to help with the interpretation of NMR data. NMR analysis has recently solved two AFP structures and provided valuable information about the disposition of ice-binding side chains in a third. The potential exists to solve other AFP structures, including the newly described insect AFPs, and to use solid-state NMR techniques to address fundamental questions about the nature of the interaction between AFPs and ice. PMID:9923697

  7. Structural studies of tubular discotic liquid crystals

    NASA Astrophysics Data System (ADS)

    Mindyuk, Oksana Yaroslavovna

    1999-11-01

    Discotic liquid crystals based on the rigid ring-shaped phenylacetylene macrocycle molecule (PAM) are of great interest due to their potential organization into supramolecular channels. We have used high resolution X-ray diffraction to study the structure of pure and doped PAM and to demonstrate that PAM forms a tubular columnar liquid crystal with an unexpected distortion and doubling of the underlying hexagonal lattice. We have doped PAM with different percentages of silver ions and determined that doping did not change peak positions on the powder diffraction data but significantly altered the intensity of the peaks. This implies that the silver ions were most likely intercalated within the channels formed by the PAM molecules, thus leaving the lattice parameters unaffected. We have also used grazing incidence X-ray diffraction and X-ray reflectivity to study Langmuir films of PAM. PAM adopts an "edge-on" molecular arrangement at the air-water interface. We will discuss the direct observation of the structural reorganization within macromolecular Langmuir films of disc-shaped ionophoric molecules arising from interactions with potassium and cesium ions in the subphase. The columnar order is disrupted by CsCl in the subphase and strongly enhanced by KCl in the subphase, thus effectively tailoring the structural properties of the Langmuir films for potential applications. We have also used X-ray reflectivity (XR) and grazing incidence x-ray diffraction (GID) to study Langmuir films of another macrocyclic ionophore: torand (tributyldodecahydrohexaazakekulene, "TBDK") molecules. TBDK is a rigid, triangular molecule; it has been investigated as a potential surface-active complexing agent. The system forms a stable monolayer at the air-water interface and exhibits two distinct structural phases at lower and higher pressures.

  8. IMPROVING THE ACCURACY OF HISTORIC SATELLITE IMAGE CLASSIFICATION BY COMBINING LOW-RESOLUTION MULTISPECTRAL DATA WITH HIGH-RESOLUTION PANCHROMATIC DATA

    SciTech Connect

    Getman, Daniel J

    2008-01-01

    Many attempts to observe changes in terrestrial systems over time would be significantly enhanced if it were possible to improve the accuracy of classifications of low-resolution historic satellite data. In an effort to examine improving the accuracy of historic satellite image classification by combining satellite and air photo data, two experiments were undertaken in which low-resolution multispectral data and high-resolution panchromatic data were combined and then classified using the ECHO spectral-spatial image classification algorithm and the Maximum Likelihood technique. The multispectral data consisted of 6 multispectral channels (30-meter pixel resolution) from Landsat 7. These data were augmented with panchromatic data (15m pixel resolution) from Landsat 7 in the first experiment, and with a mosaic of digital aerial photography (1m pixel resolution) in the second. The addition of the Landsat 7 panchromatic data provided a significant improvement in the accuracy of classifications made using the ECHO algorithm. Although the inclusion of aerial photography provided an improvement in accuracy, this improvement was only statistically significant at a 40-60% level. These results suggest that once error levels associated with combining aerial photography and multispectral satellite data are reduced, this approach has the potential to significantly enhance the precision and accuracy of classifications made using historic remotely sensed data, as a way to extend the time range of efforts to track temporal changes in terrestrial systems.

  9. On the linearity of the SWP camera of the international ultraviolet explorer /IUE/ - A correction algorithm. [for Short Wavelength Prime low resolution spectral images

    NASA Technical Reports Server (NTRS)

    Holm, A.; Schiffer, F. H.; Bohlin, R. C.; Cassatella, A.; Ponz, D. P.

    1982-01-01

    An algorithm is presented for correcting IUE low resolution spectral images obtained with the SWP camera for some of the non-linearity effects reported by Bohlin et al. (1980). The non-linearity problem, which affects SWP images processed at Goddard Space Flight Center in the period May 22, 1978 to July 7, 1979 and at VILSPA in the period June 14, 1978 to August 6, 1979, was essentially due to the use of an Intensity Transfer Function (ITF) that erroneously included a blank image in the 20 percent exposure level. The correction algorithm described here was adopted by the three IUE Agencies in November 1979 as being suitable for most IUE users. It has the advantages to be applicable to any kind of low resolution SWP spectra, to introduce errors which are usually less than the intrinsic photometric errors, and to be of simple application. The results obtained by applying the method to a representative set of spectra of both point and extended sources are reported. In addition, a new evaluation of linearity and reproducibility of the SWP spectral data is provided, based on the improved ITF.

  10. CARMENES science preparation: characterisation of M dwarfs with low-resolution spectroscopy and search for low-mass wide companions to young stars

    NASA Astrophysics Data System (ADS)

    Alonso-Floriano, F. J.

    2015-11-01

    This thesis is focused on the study of low-mass objects that can be targets of exoplanet searches with near-infrared spectrographs in general and CARMENES (Calar Alto high-Resolution search for M dwarfs with Exo-earths with Near-infrared and optical Echelle Spectrographs; see Quirrenbach et al. 2014) in particular. The CARMENES consortium comprises 11 institutions from Germany and Spain that are building a high-resolution spectrograph (R=82,000) with two channels, visible (0.55 - 1.05 um) and infrared (0.95 - 1.7 um), for the 3.5 m Calar Alto telescope. It will observe a sample of 300 M dwarfs in 600 nights of guaranteed time during at least three years, starting in January 2016. The final sample will be chosen from the 2200 M dwarfs included in the CARMENCITA input catalogue. For these stars, we have obtained and collected a large amount of data: spectral types, radial and rotational velocities, photometry in several bands, etc. Part of the e effort of the science preparation necessary for the final selection of targets for CARMENES and other near-infrared spectrographs has been collected in two publications, which are presented in this PhD thesis. In the first publication (Alonso-Floriano et al., 2015A&A...577A.128A), we obtained low-resolution spectra for 753 stars using the CAFOS spectrograph at the 2.2 m Calar Alto telescope. The main goal was to derive accurate spectral types, which are fundamental parameters for the sample selection. We used a grid of 49 standard stars, from spectral types K3V to M8V, together with a double least-square minimisation technique and 31 spectral indices previously defined by other authors. In addition, we quantified the surface gravity, metallicity and chromospheric activity of the sample, in order to detect low-gravity stars (giants and very young), metal-poor and very metal-poor stars (subdwarfs), and very active stars. In the second publication (Alonso-Floriano et al., 2015A&A...583A..85A), we searched for common proper

  11. Structural studies of the Sputnik virophage.

    PubMed

    Sun, Siyang; La Scola, Bernard; Bowman, Valorie D; Ryan, Christopher M; Whitelegge, Julian P; Raoult, Didier; Rossmann, Michael G

    2010-01-01

    The virophage Sputnik is a satellite virus of the giant mimivirus and is the only satellite virus reported to date whose propagation adversely affects its host virus' production. Genome sequence analysis showed that Sputnik has genes related to viruses infecting all three domains of life. Here, we report structural studies of Sputnik, which show that it is about 740 A in diameter, has a T=27 icosahedral capsid, and has a lipid membrane inside the protein shell. Structural analyses suggest that the major capsid protein of Sputnik is likely to have a double jelly-roll fold, although sequence alignments do not show any detectable similarity with other viral double jelly-roll capsid proteins. Hence, the origin of Sputnik's capsid might have been derived from other viruses prior to its association with mimivirus. PMID:19889775

  12. TEM-nanoindentation studies of semiconducting structures.

    PubMed

    Le Bourhis, E; Patriarche, G

    2007-01-01

    This paper reviews the application of nanoindentation coupled with transmission electron microscopy (TEM) to investigations of the plastic behaviour of semiconducting structures and its implication for device design. Instrumented nanoindentation has been developed to extract the mechanical behaviour of small volumes scaled to those encountered in semiconductor heterostructures. We illustrate that TEM is a powerful complementary tool for the study of local plasticity induced by nanoindentation. TEM-nanoindentation allows for detailed understanding of the plastic deformation in semiconducting structures and opens practical routes for improvement of devices. Performances of heterostructures are deteriously affected by dislocations that relax the lattice mismatched layers. Different ways to obtain compliant substructures are being developed in order to concentrate the plastic relaxation underneath the heterostructure. Such approaches allow for mechanical design of micro- and opto-electronic devices to be considered throughout the fabrication process. PMID:16901706

  13. Fee structure for investigational drug studies.

    PubMed

    Anandan, J V; Isopi, M J; Warren, A J

    1993-11-01

    The development and implementation of a fee structure for a pharmacy-coordinated investigational drug service is described. A pilot task and time study established specific time and cost elements for investigational drug services provided by the pharmacy department. To fully assess the costs in dispensing investigational drugs, each research study that used the investigational drug service was broken down into five phases of service. Each phase was further categorized by specific tasks or activities, and a time element to perform each activity or task was determined. Since some studies could require more elaborate randomization of patients, more extensive review of protocols, or more individualized dispensing procedures than others, a range of charges was derived: $2800 for standard protocols to $5700 for more complicated studies. An institutional drug therapy newsletter describing the services and costs was distributed to all medical staff members and principal investigators. The development of a fee structure for an investigational drug service coordinated by the pharmacy department has ensured that pharmacy services are adequately reimbursed and has allowed the department to allocate appropriate personnel to provide the services. PMID:8266958

  14. Quantum mechanical studies of carbon structures

    SciTech Connect

    Bartelt, Norman Charles; Ward, Donald; Zhou, Xiaowang; Foster, Michael E.; Schultz, Peter A.; Wang, Bryan M.; McCarty, Kevin F.

    2015-10-01

    Carbon nanostructures, such as nanotubes and graphene, are of considerable interest due to their unique mechanical and electrical properties. The materials exhibit extremely high strength and conductivity when defects created during synthesis are minimized. Atomistic modeling is one technique for high resolution studies of defect formation and mitigation. To enable simulations of the mechanical behavior and growth mechanisms of C nanostructures, a high-fidelity analytical bond-order potential for the C is needed. To generate inputs for developing such a potential, we performed quantum mechanical calculations of various C structures.

  15. The structure of circumstellar shells

    NASA Technical Reports Server (NTRS)

    Fix, John D.

    1993-01-01

    This document provides a report on research activities carried out with the support of NASA grant NAG 5-1174, the Structure of Circumstellar Shells, funded under the Astrophysics Data Program. The research carried out with the support of this grant is a study of the properties of circumstellar dust shells for which spectra are available through IRAS low resolution spectrometry (LRS). This research consisted of the development and application of models of axisymmetric circumstellar shells and a preliminary survey of the applicability of neural nets for analysis of the IRAS LRS spectra of circumstellar dust shells.

  16. Energetic and Structural Study of Diphenylpyridine Isomers

    NASA Astrophysics Data System (ADS)

    Rocha, Marisa A. A.; Gomes, Lígia R.; Low, John N.; Santos, Luís M. N. B. F.

    2009-09-01

    The energetic and structural study of three diphenylpyridine isomers is presented in detail. The three isomers, 2,6-, 2,5-, and 3,5-diphenylpyridines, were synthesized via Suzuki-Miyaura methodology based on palladium catalysis, and the crystal structures of the isomers were obtained by X-ray diffraction. The relative energetic stabilities in the condensed and gaseous phases as well as volatilities and structures of the three studied isomers were evaluated, regarding the position of the phenyl groups relative to the nitrogen atom of the pyridine ring. The temperature, standard molar enthalpies, and entropies of fusion were measured and derived by differential scanning calorimetry. The vapor pressures of the considered isomers were determined by a static apparatus based on a MKS capacitance diaphragm manometer. The standard molar enthalpies, entropies, and Gibbs energies of sublimation, at T = 298.15 K, were derived, and the phase diagram near the triple point coordinates were determined for all isomers. The standard (p° = 0.1 MPa) molar enthalpies of combustion of all crystalline isomers were determined, at T = 298.15 K, by static bomb combustion calorimetry. The standard molar enthalpies of formation, in the crystalline and gaseous phases, at T = 298.15 K, were derived. The experimental results for the energetics in the gaseous phase of the three compounds were compared and assessed with the values obtained by ab initio calculations at different levels of theory (DFT and MP2) showing that, at this level of theory, the computational methods underestimate the energetic stability, in the gaseous phase, for these molecules. In order to understand the aromaticity in the central ring of each isomer, calculations of NICS (B3LYP/6-311G++(d,p) level of theory) values on the pyridine ring were also performed.

  17. Nucleon spin structure studies at COMPASS

    SciTech Connect

    Marchand, Claude

    2006-02-11

    One of the main goal of the COMPASS experiment at CERN is the study of the spin structure of the nucleon in DIS, by scattering 160 GeV polarized muon beam on a longitudinally (or transversely) polarized 6LiD target. Besides the scattered muon, the particles produced in the deep inelastic scattering are detected by a two stage magnetic spectrometer equipped with state of the art tracking and particle ID detectors.The emphasis of COMPASS muon program is the direct determination of the gluon polarization {delta}G/G, accessed via asymmetries involving photon-gluon fusion mechanism (PGF). Both open charm production (detecting D0's), as well as production of height pT hadron pairs are used to tag PGF. Preliminary results for {delta}G/G based on the analysis of 2002 and 2003 data are shown. In addition, improved measurement of the deuteron structure function g{sub 1}{sup d} at small x, as well as studies of transverse distribution functions in the deuteron by measuring Collins and Sivers azimuthal asymmetries, are reported.

  18. Micromechanical study of mitotic chromosome structure

    NASA Astrophysics Data System (ADS)

    Marko, John

    2011-03-01

    Our group has developed micromanipulation techniques for study of the highly compacted mitotic form of chromosome found in eukaryote cells during cell division. Each metaphase chromosome contains two duplicate centimeter-long DNA molecules, folded up by proteins into cylindrical structures several microns in length. Native chromosomes display linear and reversible stretching behavior over a wide range of extensions (up to 5x native length for amphibian chromosomes), described by a Young modulus of about 300 Pa. Studies using DNA-cutting and protein-cutting enzymes have revealed that metaphase chromosomes behave as a network of chromatin fibers held together by protein-based isolated crosslinks. Our results are not consistent with the more classical model of loops of chromatin attached to a protein-based structural organizer or ``scaffold". In short, our experiments indicate that metaphase chromosomes can be considered to be ``gels" of chromatin; the stretching modulus of a whole chromosome is consistent with stretching of the chromatin fibers contained within it. Experiments using topoisomerases suggest that topological constraints may play an appreciable role in confining chromatin in the metaphase chromosome. Finally, recent experiments on human chromosomes will be reviewed, including results of experiments where chromosome-folding proteins are specifically depleted using siRNA methods. Supported by NSF-MCB-1022117, DMR-0715099, PHY-0852130, DMR-0520513, NCI 1U54CA143869-01 (NU-PS-OC), and the American Heart Association.

  19. Studies on metal-dielectric plasmonic structures.

    SciTech Connect

    Chettiar, Uday K.; Liu, Zhengtong; Thoreson, Mark D.; Shalaev, Vladimir M.; Drachev, Vladimir P.; Pack, Michael Vern; Kildishev, Alexander V.; Nyga, Piotr

    2010-01-01

    The interaction of light with nanostructured metal leads to a number of fascinating phenomena, including plasmon oscillations that can be harnessed for a variety of cutting-edge applications. Plasmon oscillation modes are the collective oscillation of free electrons in metals under incident light. Previously, surface plasmon modes have been used for communication, sensing, nonlinear optics and novel physics studies. In this report, we describe the scientific research completed on metal-dielectric plasmonic films accomplished during a multi-year Purdue Excellence in Science and Engineering Graduate Fellowship sponsored by Sandia National Laboratories. A variety of plasmonic structures, from random 2D metal-dielectric films to 3D composite metal-dielectric films, have been studied in this research for applications such as surface-enhanced Raman sensing, tunable superlenses with resolutions beyond the diffraction limit, enhanced molecular absorption, infrared obscurants, and other real-world applications.

  20. Studying the Nucleon Structure with Spin

    SciTech Connect

    Hasell, D. K.

    2007-10-26

    The BLAST (Bates Large Acceptance Spectrometer Toroid) collaboration is finalizing the analysis of a systematic study of the spin-dependent, electromagnetic interaction on hydrogen and deuterium. The experiment utilized: the highly polarized electron beam of the MIT-Bates Linear Accelerator Center stored in the South Hall Ring; an internal gas target of isotopically pure and highly polarized hydrogen or deuterium provided by an atomic beam source; and the symmetric, general purpose BLAST spectrometer. By making simultaneous measurements of many reaction channels for different combinations of beam helicity and target polarization BLAST is providing new, precise measurements for the nucleon and deuteron elastic form factors as well as studying the structure of deuterium and pion production from hydrogen and deuterium. A brief overview of the experiment will be presented together with a selection results.

  1. Structure of giant muscle proteins

    PubMed Central

    Meyer, Logan C.; Wright, Nathan T.

    2013-01-01

    Giant muscle proteins (e.g., titin, nebulin, and obscurin) play a seminal role in muscle elasticity, stretch response, and sarcomeric organization. Each giant protein consists of multiple tandem structural domains, usually arranged in a modular fashion spanning 500 kDa to 4 MDa. Although many of the domains are similar in structure, subtle differences create a unique function of each domain. Recent high and low resolution structural and dynamic studies now suggest more nuanced overall protein structures than previously realized. These findings show that atomic structure, interactions between tandem domains, and intrasarcomeric environment all influence the shape, motion, and therefore function of giant proteins. In this article we will review the current understanding of titin, obscurin, and nebulin structure, from the atomic level through the molecular level. PMID:24376425

  2. Structural studies on ferroelectric and ferrodistortive materials

    NASA Astrophysics Data System (ADS)

    Zou, Mingqin

    The structure of the piezoelectric material 0.68PbMg1/3Nb 2/3O3-0.32PbTiO3 have been studied by single crystal, powder x-ray diffraction techniques over the temperature range from 25°C to 200°C. The existence of twinned structures or coexistence of rhombohedral and tetragonal phases has been shown by the peak distortion of Bragg reflections. Superlattice structure was observed for all experimental PMN-PT crystals. Refinement results showed that the 2 x 2 x 2 superlattice resulted from anti-parallel displacement of oxygen in the adjacent conventional perovskite unit cells. No cation displacement in the paraelectric phase and little in the ferroelectric phase were shown by the refinement results. This unique feature associated with the ferroelectric mechanism of the material was explained by comparison with PbMg1/3Nb2/3O3. The crystals were extensively characterized by using powder x-ray diffraction, Laue back-reflection and electron backscatter diffraction (EBSD) techniques. The detailed orientation information such as misorientation of grains, location of grain boundaries and the orientation distribution was obtained from the automatic orientation mapping with the EBSD technique. The uniform orientation was confirmed for crystals with a "cellular-like" structure. A crystal growth model, the two-dimensional layer mechanism, was proposed by orientation analysis. Based on the model, some important comments were made on orientation problems under general growth conditions. The ferrodistortive phase transitions of tertramethylphosphonium tetrabromozincate [P(CH3)4]2ZnBr4 and tertramethylphosphonium tetraiodonzincate [P(CH3)4]2ZnI4 were thoroughly studied by a single crystal x-ray diffraction technique. An order parameter analysis by application of Landau theory showed that the two compounds undergo first-order phase transitions near a tricritical Lifshitz point. Transitions for both compounds appear to be first order, but with the iodo salt the transition is nearly

  3. First Principles Study of Carbyne Structural Stability

    NASA Astrophysics Data System (ADS)

    Kwon, Kevin; Holmes, Colin; Kim, Ki Chul; Jang, Seung Soon

    Carbyne is composed of linear sp-hybridized carbon bonds and yields promising results to surpass graphene's mechanical and electrical properties. Carbyne has two semi-stable conformations: Polyyne (alternating triple and single bonds) and Polycumulene (repeating double bonds). This study investigated the stability of these forms at infinite chain lengths by using periodic boundary conditions. Geometric optimization was performed via DFT calculations using DMoL3 and PBE GGA functional group. Each configuration's chain was stretched or compressed until the most stable form - lowest energy - was obtained. After comparing the energies, the most stable form alternated between Polyyne and Polycumulene as the number of carbon atoms within each boundary increased. Polyyne was the most stable form for odd number of carbons and Polycumulene was the most stable for even number of carbons. Finally, K-point sampling was increased in the direction of the chain axis to obtain a more accurate depiction of structural stability. As the number of k-points increased, the Polycumulene structure became more stable compared to Polyyne. School of Materials Science and Engineering, Georgia Institute of Technology.

  4. Structural and thermal study of calcium undecanoate

    NASA Astrophysics Data System (ADS)

    Valor, A.; Kycia, S.; Torres-García, E.; Reguera, E.; Vázquez-Ramos, C.; Sánchez-Sinencio, F.

    2003-05-01

    In the present work, an X-ray diffraction (XRD) and thermal study of calcium undecanoate is presented. The measured high-resolution XRD powder pattern of the synthesized salt at room temperature, using synchrotron radiation, showed that the salt is a mixture of monohydrated and anhydrous calcium undecanoate. Calcium undecanoate monohydrate proved to have a monoclinic cell with a symmetry described by the P2 1/ a space group. The structure dehydrates at about 100°C. After dehydration, the salt undergoes a phase transformation which results in a thermotropic mesophase. Further heating of the salt leads to decomposition and melting. Ketones are the probable products of decomposition at 400°C.

  5. Structural studies on photosystem II of cyanobacteria.

    PubMed

    Gabdulkhakov, A G; Dontsova, M V

    2013-12-01

    Photosynthesis is one of the most important chemical processes in the biosphere responsible for the maintenance of life on Earth. Light energy is converted into energy of chemical bonds in photoreaction centers, which, in particular, include photosystem II (PS II). PS II is a multisubunit pigment-protein complex located in the thylakoid membrane of cyanobacteria, algae and plants. PS II realizes the first stage of solar energy conversion that results in decomposition of water to molecular oxygen, protons, and bound electrons via a series of consecutive reactions. During recent years, considerable progress has been achieved in determination of the spatial structures of PS II from various cyanobacteria. In the present review, we outline the current state of crystallographic studies on PS II. PMID:24490738

  6. Nuclease digestion studies of chromatin structure

    SciTech Connect

    Deutsch, S.M.

    1987-01-01

    Micrococcal nuclease, which preferentially cleaves linker DNA in chromatin, was immobilized by covalent attachment to CNBr-activated agarose beads and used to study the accessibility of linker DNA in chromatin fibers prepared from chicken erythrocyte nuclei. This immobilized nuclease was able to cleave chromatin fibers into the typical pattern of fragments corresponding to multiples of mononucleosomes. Cleavage from only the ends of the fibers was ruled out by examining the products of cleavage of fibers end-labelled with /sup 35/P. Comparison of the rate of digestion by immobilized and soluble micrococcal nuclease indicated that the fiber structure does not significantly affect access to linker DNA. The absence of an effect of reducing temperatures on the rate of digestion of fibers, as compared to short oligonucleosomes, indicated that breathing motions to allow access to the fiber interior were not required for cleavage of linker DNA.

  7. Seasonal predictions of equatorial Atlantic SST in a low-resolution CGCM with surface heat flux correction

    NASA Astrophysics Data System (ADS)

    Dippe, Tina; Greatbatch, Richard; Ding, Hui

    2016-04-01

    The dominant mode of interannual variability in tropical Atlantic sea surface temperatures (SSTs) is the Atlantic Niño or Zonal Mode. Akin to the El Niño-Southern Oscillation in the Pacific sector, it is able to impact the climate both of the adjacent equatorial African continent and remote regions. Due to heavy biases in the mean state climate of the equatorial-to-subtropical Atlantic, however, most state-of-the-art coupled global climate models (CGCMs) are unable to realistically simulate equatorial Atlantic variability. In this study, the Kiel Climate Model (KCM) is used to investigate the impact of a simple bias alleviation technique on the predictability of equatorial Atlantic SSTs. Two sets of seasonal forecasting experiments are performed: An experiment using the standard KCM (STD), and an experiment with additional surface heat flux correction (FLX) that efficiently removes the SST bias from simulations. Initial conditions for both experiments are generated by the KCM run in partially coupled mode, a simple assimilation technique that forces the KCM with observed wind stress anomalies and preserves SST as a fully prognostic variable. Seasonal predictions for both sets of experiments are run four times yearly for 1981-2012. Results: Heat flux correction substantially improves the simulated variability in the initialization runs for boreal summer and fall (June-October). In boreal spring (March-May), however, neither the initialization runs of the STD or FLX-experiments are able to capture the observed variability. FLX-predictions show no consistent enhancement of skill relative to the predictions of the STD experiment over the course of the year. The skill of persistence forecasts is hardly beat by either of the two experiments in any season, limiting the usefulness of the few forecasts that show significant skill. However, FLX-forecasts initialized in May recover skill in July and August, the peak season of the Atlantic Niño (anomaly correlation

  8. Structured Controversy: A Case Study Strategy.

    ERIC Educational Resources Information Center

    Herreid, Clyde Freeman

    1996-01-01

    Introduces a dynamic form of the case instruction method that involves debate and compromise. Discusses two versions of structured controversy and presents an example of structured controversy that involves the use of DNA fingerprinting in forensic medicine. (JRH)

  9. LAMOST Observations in the Kepler Field. Analysis of the Stellar Parameters Measured with LASP Based on Low-resolution Spectra

    NASA Astrophysics Data System (ADS)

    Ren, Anbing; Fu, Jianning; De Cat, Peter; Wu, Yue; Yang, Xiaohu; Shi, Jianrong; Luo, Ali; Zhang, Haotong; Dong, Subo; Zhang, Ruyuan; Zhang, Yong; Hou, Yonghui; Wang, Yuefei; Cao, Zihuang; Du, Bing

    2016-08-01

    All 14 subfields of the Kepler field were observed at least once with the Large Sky Area Multi-Object Fiber Spectroscopic Telescope (lamost, Xinglong Observatory, China) during the 2012–2014 observation seasons. There are 88,628 reduced spectra with a signal-to-noise ratio in the g band (S/N g ) ≥ 6 after the first round (2012–2014) of observations of the lamost– Kepler project (LK-project). By adopting the upgraded version of the lamost Stellar Parameter pipeline (lasp), we have determined the atmospheric parameters ({T}{eff}, {log}g, and [Fe/H]) and heliocentric radial velocity v rad for 51,406 stars with 61,226 spectra. Compared with the atmospheric parameters derived from both high-resolution spectroscopy and asteroseismology for common stars in Huber et al., an external calibration of lasp atmospheric parameters was made, leading to the determination of the external errors for giants and dwarfs. Multiple spectroscopic observations of the same objects in the LK-project were used to estimate the internal uncertainties of the atmospheric parameters as a function of S/N g with the unbiased estimation method. The lasp atmospheric parameters were calibrated based on both the external and internal uncertainties for the giants and dwarfs. A general statistical analysis of the stellar parameters leads to the discovery of 106 candidate metal-poor stars, 9 candidate very metal-poor stars, and 18 candidate high-velocity stars. Fitting formulae were obtained segmentally for both the calibrated atmospheric parameters of the LK-project and the Kepler Input Catalog (KIC) parameters with common stars. The calibrated atmospheric parameters and radial velocities of the LK-project will be useful for studying stars in the Kepler field. ) located at the Xinglong Observatory, China.

  10. Structural studies of ultrathin organic films

    NASA Astrophysics Data System (ADS)

    Yim, Hyun

    1998-11-01

    Ultrathin organic films have been a focus of research due to the growing interest in optoelectronics and molecular electronics. In both areas, it is believed that self-assembled (SA) films and Langmuir-Blodgett (LB) films may provide the desired control of order at the molecular level. The tethering of polyglutamate molecules to surfaces is of special interest due to nonlinear optical properties which can be achieved when the molecules are oriented. The tethering of poly(benzyl-L-glutamate) to silicon has been done by polymerization of benzyl-L-glutamate-N-carboxyanhydride using self-assembled monolayers with various concentrations of amino end groups as initiating layers. X-ray reflectivity results show that a minimum concentration of initiator sites on the surface is required. The second tethering system is a polystyrene brush. The polystyrene brush is expected to give strong sensitivity to solvent swelling. The structure of the polystyrene brush, which was chemically grafted to a substrate, in poor solvent and its change at different temperatures were investigated by neutron reflectometry. When temperature increases up to 30sp°C, both the thickness and roughness increase greatly, which indicates that the polystyrene brush changes from a collapsed state to a theta state. Hairy-rod polyimide molecules are of interest due to their interesting physical properties. Multilayer films of preformed polyimide molecules (6FDA-C18) have been obtained for the first time by the LB technique. The multilayer films do not display a distinctively periodic structure. Upon annealing for a few hours at 180sp°C, the structure relaxes slightly. The alkyl side chain substituted polyimides (BACBF/BPDA) can form metastable monolayers for which the pressure-area isotherms vary markedly with side chain length. For the polyimide with octadecyl side chains, a sharp reduction in zero pressure area occurs between 20 and 24sp°C, suggesting an important change in side chain mobility

  11. Studies of coal structure using carbene chemistry

    SciTech Connect

    Not Available

    1990-01-01

    The object of this grant was to react coal, derivatized forms of coal, and solvent swelled coal with carbenes (divalent carbon species) under mild conditions. These carbenes were to be prepared by treating the coal with several diazo compounds and then thermally decomposing them at relatively low temperatures (80--130{degree}C). The carbenes were to be chosen to show varying selectively toward aromatic rings containing heteroatom functionalities and toward polynuclear aromatic systems. In some instances, where selectivities toward aromatic and heteroaromatic ring systems were not known, model studies were to be carried out. Because of the generally mild conditions employed and the good selectivity anticipated, and actually observed with one particular system, it was expected that this methodology would provide structural information about the coal, along with data on the extent of occurrence and type of aromatic systems. After carbene reactions, treatment of the coal samples was to include extractions and thermolysis. Physical studies included thermogravimetric analysis, diffuse reflectance FT-IR spectroscopy, NMR ({sup 1}H and {sup 13}C) spectroscopy, gas chromatography, GC/MS and GC/FT-IR. 7 figs., 10 tabs.

  12. A study of the structure and kinematics of the narrow-line region in Seyfert galaxies

    SciTech Connect

    Veilleux, S.

    1989-01-01

    The results of a high resolution study of the narrow emission line profiles of 16 Seyfert galaxies are presented. It is shown that the line profile parameters published in earlier low resolution studies are sometimes strongly influenced by resolution effects. In spite of these important systematic errors, many of the results derived from low resolution data are confirmed in the high resolution data. The narrow line profiles of Seyfert galaxies have a stronger base relative to core than a Gaussian. Most of the emission lines present a blueward asymmetry in the lower portion of their profile. In some galaxies, the line widths and/or line asymmetries are correlated with the ionization potential and/or critical density of the lines. There is a weak correlation between the line asymmetry and the dust content of the narrow line region (NLR). The large scatter in this relation, the absence of a similar correlation in Seyfert 1 to 1.5 galaxies, and the presence of a blue asymmetry in galaxies with dustfree line-emitting regions suggest that dust obscuration is not the only mechanism responsible for the line asymmetry in active galaxies. An optically-thick disk close to the nucleus is proposed as the other source of line asymmetry. An important result is that the host galaxy is probably playing a role in the kinematics of some of the gas in the NLR. A multicomponent model of the NLR is proposed to explain these results.

  13. Study of joint designing on composite structures

    NASA Astrophysics Data System (ADS)

    Kazushi, Haruna

    In this paper, strength design techniques of CFRP mechanical joints and adhesively bonded joints were examined. Remarkable stress concentration generates at the mechanical hole edge and the adhesive edge, therefore an unskillful design of joints often causes a reduction in the strength of composite structures. In mechanical joints, a study on predicting the joint strength has been performed, but bearing failure that is most important failure mode for designing joints can not be predicted. So in this paper, the strength prediction method in consideration with bearing failure was examined. On the other hand, the criterion using the intensity of stress singularity was suggested in adhesive joints, but it was clarified in this paper, that this method can not be applied the prediction of the final failure strength. So the critical stress distribution of single-lap adhesive bonded carbon/epoxy joints was examined to obtain the failure criterion of the final failure. Moreover the simulation method for an internal stress generated by cure shrinkage of adhesive was also examined. In the proposed method for mechanical joint, 2-parameter criterion, that is combined the characteristic length with the Yamada-Sun criterion, was applied and the characteristic length for compression was determined from "bearing failure test" that was newly conceived to take bearing failure into consideration. In case of adhesive joints, it was thought that 2-parameter criterion was effective. So the prediction method using 2-parameter criterion was applied to other adhesive joints. Good agreement was obtained between predicted and experimental results in both mechanical and adhesive joints. And it was cleared that an internal stress could be simulated by the proposed method. Moreover, in mechanical joints, the most suitable stacking sequence, the reduction technique of interlaminar stress, and the elevation of joint strength by application of high toughness matrix were also shown. Consequently

  14. Structural efficiency study of graphite-epoxy aircraft rib structures

    NASA Technical Reports Server (NTRS)

    Swanson, Gary D.; Gurdal, Zafer; Starnes, James H., Jr.

    1988-01-01

    Attention is given to the structural efficiencies obtainable with optimally designed graphite/epoxy wing rib panel configurations that are potentially economically manufacturable. Some ribs are commonly used as fuel cell closeout panels, and are accordingly subjected to out-of-plane pressure loads in addition to the in-plane axial compressive and shear loads resulting from the wing loading. The present minimum-weight panel designs satisfy buckling and strength constraints for wing rib panels subjected to a wide range of combined load conditions.

  15. Structural efficiency study of composite wing rib structures

    NASA Technical Reports Server (NTRS)

    Swanson, Gary D.; Gurdal, Zafer; Starnes, James H., Jr.

    1988-01-01

    A series of short stiffened panel designs which may be applied to a preliminary design assessment of an aircraft wing rib is presented. The computer program PASCO is used as the primary design and analysis tool to assess the structural efficiency and geometry of a tailored corrugated panel, a corrugated panel with a continuous laminate, a hat stiffened panel, a blade stiffened panel, and an unstiffened flat plate. To correct some of the shortcomings in the PASCO analysis when shear is present, a two step iterative process using the computer program VICON is used. The loadings considered include combinations of axial compression, shear, and lateral pressure. The loading ranges considered are broad enough such that the designs presented may be applied to other stiffened panel applications. An assessment is made of laminate variations, increased spacing, and nonoptimum geometric variations, including a beaded panel, on the design of the panels.

  16. Hyperfine structure studies of transition metals

    SciTech Connect

    Young, L.; Kurtz, C.; Hasegawa, S.

    1995-08-01

    This past year our studies of hyperfine structure (hfs) in metastable states of transition metals concentrated on the analysis of hfs in the four-valence electron system, Nb II. Earlier, we measured hfs intervals using the laser-rf double resonance and laser-induced fluorescence methods in a fast-ion beam of Nb{sup +}. The resulting experimental magnetic dipole and electric quadrupole interaction constants are compared to those calculated by a relativistic configuration interaction approach. These are the first hfs data on this refractory element. Theoretically, it is found that the most important contributions to the energy are the pair excitations, valence single excitations and core polarization from the shallow core. However, the inner core polarization is found to be crucial for hfs, albeit unimportant for energy. For the J=2 level at 12805 cm{sup -1}, 4d{sup 4} {sup 3}F. the theoretical relativistic configuration A-value is in agreement with the experimental result to an accuracy of 4%. Other calculated A-values are expected to be of the same accuracy. A paper describing these results was accepted for publication. Experimental studies of the four-valence electron system V{sup +} in the (4s+3d){sup 4} manifold are complete. The theoretical difficulties for the 3d manifold, noted earlier for the three-valence electron Ti{sup +}, as compared to the 4d manifold appear to be repeated in the case of the four-valence electron systems (Nb{sup +} and V{sup +}). Relativistic configuration interaction calculations are underway, after which a paper will be published.

  17. Raman structural studies of the nickel electrode

    NASA Technical Reports Server (NTRS)

    Cornilsen, B. C.

    1985-01-01

    Raman spectroscopy is sensitive to empirically controlled nickel electrode structural variations, and has unique potential for structural characterization of these materials. How the structure relates to electrochemical properties is examined so that the latter can be more completely understood, controlled, and optimized. Electrodes were impregnated and cycled, and cyclic voltammetry is being used for electrochemical characterization. Structural variation was observed which has escaped detection using other methods. Structural changes are induced by: (1) cobalt doping, (2) the state of change or discharge, (3) the preparation conditions and type of buffer used, and (4) the formation process. Charged active mass has an NiOOH-type structure, agreeing with X-ray diffraction results. Discharged active mass, however, is not isostructural with beta-Ni(OH)2. Chemically prepared alpha phases are not isostructural either. A disordered structural model, containing point defects, is proposed for the cycled materials. This model explains K(+) incorporation. Band assignments were made and spectra interpreted for beta-Ni(OH)2, electrochemical NiOOH and chemically precipitated NiOOH.

  18. Low Resolution Data-Independent Acquisition in an LTQ-Orbitrap Allows for Simplified and Fully Untargeted Analysis of Histone Modifications.

    PubMed

    Sidoli, Simone; Simithy, Johayra; Karch, Kelly R; Kulej, Katarzyna; Garcia, Benjamin A

    2015-11-17

    Label-free peptide quantification in liquid chromatography-mass spectrometry (LC-MS) proteomics analyses is complicated by the presence of isobaric coeluting peptides, as they generate the same extracted ion chromatogram corresponding to the sum of their intensities. Histone proteins are especially prone to this, as they are heavily modified by post-translational modifications (PTMs). Their proteolytic digestion leads to a large number of peptides sharing the same mass, while carrying PTMs on different amino acid residues. We present an application of MS data-independent acquisition (DIA) to confidently determine and quantify modified histone peptides. By introducing the use of low-resolution MS/MS DIA, we demonstrate that the signals of 111 histone peptides could easily be extracted from LC-MS runs due to the relatively low sample complexity. By exploiting an LTQ-Orbitrap mass spectrometer, we parallelized MS and MS/MS scan events using the Orbitrap and the linear ion trap, respectively, decreasing the total scan time. This, in combination with large windows for MS/MS fragmentation (50 m/z) and multiple full scan events within a DIA duty cycle, led to a MS scan cycle speed of ∼45 full MS per minute, improving the definition of extracted LC-MS chromatogram profiles. By using such acquisition method, we achieved highly comparable results to our optimized acquisition method for histone peptide analysis (R(2) correlation > 0.98), which combines data-dependent acquisition (DDA) and targeted MS/MS scans, the latter targeting isobaric peptides. By using DIA, we could also remine our data set and quantify 16 additional isobaric peptides commonly not targeted during DDA experiments. Finally, we demonstrated that by performing the full MS scan in the linear ion trap, we achieve highly comparable results as when adopting high-resolution MS scans (R(2) correlation 0.97). Taken together, results confirmed that histone peptide analysis can be performed using DIA and low-resolution

  19. Raman structural studies of the nickel electrode

    NASA Technical Reports Server (NTRS)

    Cornilsen, Bahne C.

    1994-01-01

    The objectives of this investigation have been to define the structures of charged active mass, discharged active mass, and related precursor materials (alpha-phases), with the purpose of better understanding the chemical and electrochemical reactions, including failure mechanisms and cobalt incorporation, so that the nickel electrode may be improved. Although our primary tool has been Raman spectroscopy, the structural conclusions drawn from the Raman data have been supported and augmented by three other analysis methods: infrared spectroscopy, powder X-ray Diffraction (XRD), and x-ray absorption spectroscopy (in particular EXAFS, Extended X-ray Absorption Fine Structure spectroscopy).

  20. Structural studies of the water hexamer.

    PubMed

    Hincapié, Gina; Acelas, Nancy; Castaño, Marcela; David, Jorge; Restrepo, Albeiro

    2010-07-29

    In this paper we report the geometries and properties of 24 structural isomers located on the MP2/6-311++g** potential energy surface of the water hexamer. At least 15 structural patterns are located within 3 kcal/mol of the most stable conformation, leading to a very complex potential energy surface, several isomers having significant contributions. A quadratic correlation between the distance from the proton to the center of the hydrogen bond with the distance between oxygen atoms for all clusters is reported. MP2/6-311++g** and CCSD(T)/aug-cc-pvdz//MP2/6-311++g** predict different stabilization orderings but are in good agreement for binding energies. Compact structures are energetically favored by electronic energies with zero point energy corrections, while noncompact cyclic structures are preferred when temperature and entropy are accounted for. PMID:20590081

  1. Artificially Structured Boundary For Antihydrogen Studies

    SciTech Connect

    Ordonez, C. A.

    2011-06-01

    It may be possible to confine antiprotons using an artificially structured boundary, as part of a process for synthesizing antihydrogen. An artificially structured boundary is defined at present as one that produces a spatially periodic static field, such that the spatial period and range of the field is much smaller than the dimensions of a cloud, plasma or beam of charged particles that is confined by the boundary. A modified Kingdon trap could employ an artificially structured boundary at the location of inner electrodes. The artificially structured boundary would produce a multipole magnetic field that keeps confined particles from reaching the inner electrodes. The magnetic field would be sufficiently short in range to affect the particle trajectories only in close proximity to the inner electrodes. The conditions for producing such a magnetic field have been assessed. The results indicate that the magnetic field must be an octupole or higher order field.

  2. Distillation tray structural parameter study: Phase 1

    NASA Technical Reports Server (NTRS)

    Winter, J. Ronald

    1991-01-01

    The purpose here is to identify the structural parameters (plate thickness, liquid level, beam size, number of beams, tray diameter, etc.) that affect the structural integrity of distillation trays in distillation columns. Once the sensitivity of the trays' dynamic response to these parameters has been established, the designer will be able to use this information to prepare more accurate specifications for the construction of new trays. Information is given on both static and dynamic analysis, modal response, and tray failure details.

  3. Food peptidomics of in vitro gastrointestinal digestions of partially purified bovine hemoglobin: low-resolution versus high-resolution LC-MS/MS analyses.

    PubMed

    Caron, Juliette; Chataigné, Gabrielle; Gimeno, Jean-Pascal; Duhal, Nathalie; Goossens, Jean-François; Dhulster, Pascal; Cudennec, Benoit; Ravallec, Rozenn; Flahaut, Christophe

    2016-07-01

    Consumers and governments have become aware how the daily diet may affect the human health. All proteins from both plant and animal origins are potential sources of a wide range of bioactive peptides and the large majority of those display health-promoting effects. In the meat production food chain, the slaughterhouse blood is an inevitable co-product and, today, the blood proteins remain underexploited despite their bioactive potentiality. Through a comparative food peptidomics approach we illustrate the impact of resolving power, accuracy, sensitivity, and acquisition speed of low-resolution (LR)- and high-resolution (HR)-LC-ESI-MS/MS on the obtained peptide mappings and discuss the limitations of MS-based peptidomics. From in vitro gastrointestinal digestions of partially purified bovine hemoglobin, we have established the peptide maps of each hemoglobin chain. LR technique (normal bore C18 LC-LR-ESI-MS/MS) allows us to identify without ambiguity 75 unique peptides while the HR approach (nano bore C18 LC-HR-ESI-MS/MS) unambiguously identify more than 950 unique peptides (post-translational modifications included). Herein, the food peptidomics approach using the most performant separation methods and mass spectrometers with high-resolution capabilities appears as a promising source of information to assess the health potentiality of proteins. PMID:26990205

  4. Low-Resolution Spectrum of the Diffuse Galactic Light and 3.3 μm PAH Emission with the AKARI InfraRed Camera

    NASA Astrophysics Data System (ADS)

    Tsumura, Kohji; Matsumoto, Toshio; Matsuura, Shuji; Sakon, Itsuki; Tanaka, Masahiro; Wada, Takehiko

    2013-12-01

    We first obtained the spectrum of the diffuse Galactic light (DGL) at general interstellar space in the 1.8-5.3μm wavelength region with the low-resolution prism spectroscopy mode of the AKARI Infra-Red Camera (IRC) NIR channel. The 3.3μm m PAH band is detected in the DGL spectrum at Galactic latitude |b| < 15˚, and its correlations with the Galactic dust and gas are confirmed. The correlation between the 3.3μm PAH band and the thermal emission from the Galactic dust is expressed not by a simple linear correlation, but by a relation with extinction. Using this correlation, the spectral shape of DGL at an optically thin region (5˚ < |b| < 15˚) was derived as a template spectrum. Assuming that the spectral shape of this template spectrum is uniform at any position, the DGL spectrum can be estimated by scaling this template spectrum using the correlation between the 3.3μm PAH band and the thermal emission from the Galactic dust.

  5. The SpeX Prism Library: 1000+ low-resolution, near-infrared spectra of ultracool M, L, T and Y dwarfs

    NASA Astrophysics Data System (ADS)

    Burgasser, Adam J.

    The SpeX Prism Library (SPL) is a uniform compilation of low-resolution (λ/Δλ ≈ 75-120), near-infrared (0.8--2.5 μm) spectra spanning a decade of observations with the IRTF SpeX spectrograph. Primarily containing ultracool M, L, T and Y dwarfs, this spectral library has been used in over 100 publications to date, facilitating a broad range of science on low mass stars, exoplanets, high redshift sources and instrument/survey design. I summarize the contents of the SPL and highlight a few of the key scientific results that have made use of this resource, as well as applications in education, outreach and art. I also outline the future plans of the SPL, which include a reanalysis of early data, better integration and dissemination of source and spectral metadata, conversion to Virtual Observatory formats, development of a Python software package for community analysis, and a design for a node-based visual programming platform that can facilitate citizen science and project-based learning in stellar spectroscopy. http://www.browndwarfs.org/spexprism

  6. Structural studies of large nucleoprotein particles, vaults.

    PubMed

    Tanaka, Hideaki; Tsukihara, Tomitake

    2012-01-01

    Vault is the largest nonicosahedral cytosolic nucleoprotein particle ever described. The widespread presence and evolutionary conservation of vaults suggest important biologic roles, although their functions have not been fully elucidated. X-ray structure of vault from rat liver was determined at 3.5 Å resolution. It exhibits an ovoid shape with a size of 40 × 40 × 67 nm(3). The cage structure of vault consists of a dimer of half-vaults, with each half-vault comprising 39 identical major vault protein (MVP) chains. Each MVP monomer folds into 12 domains: nine structural repeat domains, a shoulder domain, a cap-helix domain and a cap-ring domain. Interactions between the 42-turn-long cap-helix domains are key to stabilizing the particle. The other components of vaults, telomerase-associated proteins, poly(ADP-ribose) polymerases and small RNAs, are in location in the vault particle by electron microscopy. PMID:23060231

  7. Nucleon Spin And Structure Studies With COMPASS

    SciTech Connect

    Platchkov, Stephane

    2006-07-11

    The COMPASS experiment at CERN investigates nucleon structure and spectroscopy with high-intensity muon and hadron beams. Between 2002 and 2004 COMPASS has mainly concentrated on the spin structure of the nucleon via deep-inelastic scattering of polarized muons on polarized nucleons. First results include measurements of the gluon contribution to the nucleon spin via charm production and high-pt pairs, {lambda} polarization, vector-meson production, Collins and Sivers asymmetries, inclusive and semi-inclusive deep-inelastic scattering asymmetries and a search for pentaquark states. A short overview of these results is presented.

  8. Study of galaxy structures by correlation analysis

    SciTech Connect

    Salvador-Sole, E.; Sanroma, M. )

    1989-10-01

    In a previous paper the authors presented a new method that makes it possible to infer the surface number density profile of galaxies in groups and clusters. This method is based on the correlation analysis of galaxy positions in a plate and applies to radially symmetric systems with uncorrelated positions of their particles. Here it is shown that, under these same assumptions, the method makes it possible to obtain the surface density profile of any additive positive property, as well as other related quantities, such as the line-of-sight velocity dispersion of galaxies. Moreover, the method can deal not only with structures that are radially symmetric but also with ones that are elliptically symmetric and axisymmetric. Finally, it is shown that the analogous method in one dimension makes it possible to obtain another important profile for the analysis of galaxy structures, namely, the line-of-sight velocity distribution. 5 refs.

  9. Structural Studies of Human Pyruvate Dehydrogenase

    NASA Technical Reports Server (NTRS)

    Ciszak, Ewa; Korotchkina, Lioubov G.; Dominiak, Paulina; Sidhu, Sukhdeep; Patel, Mulchand S.; Curreri, Peter A. (Technical Monitor)

    2002-01-01

    Human pyruvate dehydrogenase (E1) catalyzes the irreversible decarboxylation of pyruvate in the presence of Mg(2+) and thiamin pyrophosphate (TPP) followed by the rate-limiting reductive acetylation of the lipoyl moiety linked to dihydrolipoamide acetyltransferase. The three-dimensional structure of human E1 is elucidated using the methods of macromolecular X-ray crystallography. The structure is an alpha, alpha', beta and beta' tetramer with the protein units being in the tetrahedral arrangement. Each 361-residue alpha-subunit and 329-residue beta-subunit is composed of a beta-sheet core surrounded by alpha-helical domains. Each subunit is in extensive contact with all the three subunits involving TPP and magnesium cofactors, and potassium ions. The two binding sites for TPP are at the alpha-beta' and alpha'-beta interfaces, each involving a magnesium ion and Phe6l, His63, Tyr89, and Met200 from the alpha-subunit (or alpha'-subunit), and Met81 Phe85, His128 from the beta-subunit (or beta'-subunit). K+ ions are nestled between two beta-sheets and the end of an alpha-helix in each beta-subunit, where they are coordinated by four carbonyl oxygen groups from Ile12, Ala160, Asp163, and Asnl65, and a water molecule. The catalytic C2 carbon of thiazolium ring in this structure forms a 3.2 A contact with a water molecule involved in a series of H-bonds with other water molecules, and indirectly with amino acids including those involved in the catalysis and regulation of the enzyme.

  10. Structural studies of 4-aminoantipyrine derivatives

    NASA Astrophysics Data System (ADS)

    Cunha, Silvio; Oliveira, Shana M.; Rodrigues, Manoel T.; Bastos, Rodrigo M.; Ferrari, Jailton; de Oliveira, Cecília M. A.; Kato, Lucília; Napolitano, Hamilton B.; Vencato, Ivo; Lariucci, Carlito

    2005-10-01

    Reaction of 4-aminoantipyrine with acetylacetone, ethyl acetoacetate, benzoyl isothiocyanate, phenyl isothiocyanate, maleic anhydride and methoxymethylene Meldrum's acid afforded a series of new antipyrine derivatives. The antibacterial activity of the synthesized compounds against Micrococcus luteus ATCC 9341, Staphilococcus aureus ATCC 29737, and Escherichia coli ATCC 8739 was evaluated and the minimal inhibitory concentration determined. Modest activity was found only to the maleamic acid obtained from the reaction of 4-aminoantipyrine and maleic anhydride. 1H NMR investigation of this maleamic acid showed that it is slowly converted to the corresponding toxic maleimide. The structures of three derivatives were determined by X-ray diffraction analysis.

  11. Structural and spectroscopic studies of fluoroprotactinates.

    PubMed

    De Sio, Stéphanie M; Wilson, Richard E

    2014-02-01

    Seven protactinium(V) fluoride compounds have been synthesized, and their crystal structures and Raman spectra are reported. (NH4)2PaF7, K2PaF7, Rb2PaF7, and Cs2PaF7 were found to crystallize in the monoclinic space group P21/c for the ammonium compound and C2/c for the K(+)-, Rb(+)-, and Cs(+)-containing compounds, with nine-coordinate Pa forming infinite chains through fluorine bridges. Na3PaF8 crystallizes in the tetragonal space group I4/mmm with eight-coordinate Pa in tetragonal geometry, while tetramethylammonium fluoroprotactinate shows two different structures: (Me4N)2(H3O)PaF8, an eight-coordinate molecular compound crystallizing in the monoclinic space group C2/c, and (Me4N)PaF6, an eight-coordinate Pa compound forming infinite chains and crystallizing in the orthorhombic space group Pnnm. A comparison of solid- and solution-state Raman data indicates that the PaF8(-) anion could be the predominant Pa(V) complex in concentrated solutions of aqueous HF. PMID:24437929

  12. Fatigue studies of polyurethane sandwich structures

    NASA Astrophysics Data System (ADS)

    Sharma, S. C.; Krishna, M.; Narasimha Murthy, H. N.; Sathyamoorthy, M.; Bhattacharya, Debes

    2004-10-01

    The fatigue characteristics of polyurethane foam-cored (PUF) composite sandwich structures were investigated using three-point bending tests carried out according to ASTM C 393. Three types of specimens (epoxy/glass-PUF-epoxy/glass, polyester/glass-PUF-polyester/glass, and epoxy/glass-PUF-polyester/glass) were considered for investigation. Experimental results indicate that degradation of stiffness occurs due to debonding and sliding between the skin and the foam during fatigue cycles. Epoxy/glass-PUF-epoxy/glass sandwich structures exhibit higher bending strength along with higher stiffness degradation than the other two types of sandwich panels, due to higher initial fatigue loading. The lowest fatigue properties have been obtained for the polyester/glass-PUF-polyester/glass sandwich panel specimens. Better performance of the epoxy/glass-PUF-epoxy/glass sandwich panels is most likely due to the superior properties of the outer thin skins. Most of the specimens fail within the foam region and not at the skin level. This situation is possibly due to debonding between the foam and the skin. The fatigue damage development in the foam and skin has been investigated using scanning electron microscopy.

  13. A Structural Study of CESA1 Catalytic Domain of Arabidopsis Cellulose Synthesis Complex: Evidence for CESA Trimers

    SciTech Connect

    Vandavasi, Venu Gopal; Putnam, Daniel K.; Zhang, Qiu; Petridis, Loukas; Heller, William T.; Nixon, B. Tracy; Haigler, Candace H.; Kalluri, Udaya; Coates, Leighton; Langan, Paul; Smith, Jeremy C.; Meiler, Jens; O’Neill, Hugh

    2015-11-10

    In a cellulose synthesis complex a "rosette" shape is responsible for the synthesis of cellulose chains and their assembly into microfibrils within the cell walls of land plants and their charophyte algal progenitors. The number of cellulose synthase proteins in this large multisubunit transmembrane protein complex and the number of cellulose chains in a microfibril have been debated for many years. Our work reports a low resolution structure of the catalytic domain of CESA1 from Arabidopsis (Arabidopsis thaliana; AtCESA1CatD) determined by small-angle scattering techniques and provides the first experimental evidence for the self-assembly of CESA into a stable trimer in solution. The catalytic domain was overexpressed in Escherichia coli, and using a two-step procedure, it was possible to isolate monomeric and trimeric forms of AtCESA1CatD. Moreover, the conformation of monomeric and trimeric AtCESA1CatD proteins were studied using small-angle neutron scattering and small-angle x-ray scattering. A series of AtCESA1CatD trimer computational models were compared with the small-angle x-ray scattering trimer profile to explore the possible arrangement of the monomers in the trimers. Several candidate trimers were identified with monomers oriented such that the newly synthesized cellulose chains project toward the cell membrane. In these models, the class-specific region is found at the periphery of the complex, and the plant-conserved region forms the base of the trimer. Finally, this study strongly supports the "hexamer of trimers" model for the rosette cellulose synthesis complex that synthesizes an 18-chain cellulose microfibril as its fundamental product.

  14. A Structural Study of CESA1 Catalytic Domain of Arabidopsis Cellulose Synthesis Complex: Evidence for CESA Trimers

    DOE PAGESBeta

    Vandavasi, Venu Gopal; Putnam, Daniel K.; Zhang, Qiu; Petridis, Loukas; Heller, William T.; Nixon, B. Tracy; Haigler, Candace H.; Kalluri, Udaya; Coates, Leighton; Langan, Paul; et al

    2015-11-10

    In a cellulose synthesis complex a "rosette" shape is responsible for the synthesis of cellulose chains and their assembly into microfibrils within the cell walls of land plants and their charophyte algal progenitors. The number of cellulose synthase proteins in this large multisubunit transmembrane protein complex and the number of cellulose chains in a microfibril have been debated for many years. Our work reports a low resolution structure of the catalytic domain of CESA1 from Arabidopsis (Arabidopsis thaliana; AtCESA1CatD) determined by small-angle scattering techniques and provides the first experimental evidence for the self-assembly of CESA into a stable trimer inmore » solution. The catalytic domain was overexpressed in Escherichia coli, and using a two-step procedure, it was possible to isolate monomeric and trimeric forms of AtCESA1CatD. Moreover, the conformation of monomeric and trimeric AtCESA1CatD proteins were studied using small-angle neutron scattering and small-angle x-ray scattering. A series of AtCESA1CatD trimer computational models were compared with the small-angle x-ray scattering trimer profile to explore the possible arrangement of the monomers in the trimers. Several candidate trimers were identified with monomers oriented such that the newly synthesized cellulose chains project toward the cell membrane. In these models, the class-specific region is found at the periphery of the complex, and the plant-conserved region forms the base of the trimer. Finally, this study strongly supports the "hexamer of trimers" model for the rosette cellulose synthesis complex that synthesizes an 18-chain cellulose microfibril as its fundamental product.« less

  15. A study on the dynamic characteristics of rocket structure

    NASA Astrophysics Data System (ADS)

    Kim, K. O.; Lee, J. M.; Kim, J. H.; Kim, S. J.

    The dynamic characteristics of a rocket structure are studied in various aspects. Modeling of the structure used by the finite element method is performed, and analysis of stress under various loading condition is carried out. In particular, stresses and deflections are investigated for the structure subjected to internal pressure, thermal load, and aerodynamic forces during flight. Natural frequencies and mode shapes are also calculated.

  16. Theoretical study of EAS hadronic structure

    NASA Technical Reports Server (NTRS)

    Popova, L.

    1985-01-01

    The structure of extensive air showers (EAS) is determined mainly by the energetic hadrons. They are strongly collimated in the core of the shower and essential difficulties are encountered for resolution of individual hadrons. The properties for resolution are different from the variety of hadron detectors used in EAS experiments. This is the main difficulty in obtaining a general agreement between actually registered data with different detectors. The most plausible source for disagreement is the uncertainty in determination of the energy of individual hadrons. This research demonstrates that a better agreement can be obtained with the average tendency of hadronic measurements if one assumes a larger coefficient of inelasticity and stronger energy increase of the total inelastic cross section in high energy pion interactions. EAS data above 10 to the 5th power GeV are revealing a faster development of hadronic cascades in the air then can be expected by extrapolating the parameters of hadron interactions obtained in accelerator measurements.

  17. Lunar surface structural concepts and construction studies

    NASA Technical Reports Server (NTRS)

    Mikulas, Martin

    1991-01-01

    The topics are presented in viewgraph form and include the following: lunar surface structures construction research areas; lunar crane related disciplines; shortcomings of typical mobile crane in lunar base applications; candidate crane cable suspension systems; NIST six-cable suspension crane; numerical example of natural frequency; the incorporation of two new features for improved performance of the counter-balanced actively-controlled lunar crane; lunar crane pendulum mechanics; simulation results; 1/6 scale lunar crane testbed using GE robot for global manipulation; basic deployable truss approaches; bi-pantograph elevator platform; comparison of elevator platforms; perspective of bi-pantograph beam; bi-pantograph synchronously deployable tower/beam; lunar module off-loading concept; module off-loader concept packaged; starburst deployable precision reflector; 3-ring reflector deployment scheme; cross-section of packaged starburst reflector; and focal point and thickness packaging considerations.

  18. Lunar surface structural concepts and construction studies

    NASA Astrophysics Data System (ADS)

    Mikulas, Martin

    The topics are presented in viewgraph form and include the following: lunar surface structures construction research areas; lunar crane related disciplines; shortcomings of typical mobile crane in lunar base applications; candidate crane cable suspension systems; NIST six-cable suspension crane; numerical example of natural frequency; the incorporation of two new features for improved performance of the counter-balanced actively-controlled lunar crane; lunar crane pendulum mechanics; simulation results; 1/6 scale lunar crane testbed using GE robot for global manipulation; basic deployable truss approaches; bi-pantograph elevator platform; comparison of elevator platforms; perspective of bi-pantograph beam; bi-pantograph synchronously deployable tower/beam; lunar module off-loading concept; module off-loader concept packaged; starburst deployable precision reflector; 3-ring reflector deployment scheme; cross-section of packaged starburst reflector; and focal point and thickness packaging considerations.

  19. A study of the mechanical and structural properties ofpolonium

    SciTech Connect

    Kraig, Robert E.; Roundy, David; Cohen, Marvin L.

    2003-05-15

    We have performed an ab initio study of the structure of polonium. By calculating total energies in a number of tetragonal lattice configurations, we have shown that the simple cubic structure is preferred by the system. The other two zero-stress structures, bcc and fcc, correspond to inflection points along this path. These calculations agree with experimental evidence that polonium is the only known element to assume the simple cubic structure at room temperature.

  20. Simplified environmental study on innovative bridge structure.

    PubMed

    Bouhaya, Lina; Le Roy, Robert; Feraille-Fresnet, Adélaïde

    2009-03-15

    The aim of this paper is to present a simplified life cycle assessment on an innovative bridge structure, made of wood and ultra high performance concrete, which combines mechanical performance with minimum environmental impact. The environmental analysis was conducted from cradle to grave using the Life Cycle Assessment method. It was restricted to energy release and greenhouse gas emissions. Assumptions are detailed for each step of the analysis. For the wood end-of-life, three scenarios were proposed: dumping, burning, and recycling. Results show that the most energy needed is in the production phase, which represents 73.4% of the total amount. Analysis shows that the renewable energy is about 70% of the production energy. Wood, through its biomass CO2, contributes positively to the environmental impact. It was concluded that no scenario can be the winner on both impacts. Indeed, the end-of-life wood recycling gives the best impact on CO2 release, whereas burning wood, despite its remarkable energy impact is the worst. According to the emphasis given to each impact, designers will be able to choose one or the other. PMID:19368215

  1. Structure Property Studies for Additively Manufactured Parts

    SciTech Connect

    Milenski, Helen M; Schmalzer, Andrew Michael; Kelly, Daniel

    2015-08-17

    Since the invention of modern Additive Manufacturing (AM) processes engineers and designers have worked hard to capitalize on the unique building capabilities that AM allows. By being able to customize the interior fill of parts it is now possible to design components with a controlled density and customized internal structure. The creation of new polymers and polymer composites allow for even greater control over the mechanical properties of AM parts. One of the key reasons to explore AM, is to bring about a new paradigm in part design, where materials can be strategically optimized in a way that conventional subtractive methods cannot achieve. The two processes investigated in my research were the Fused Deposition Modeling (FDM) process and the Direct Ink Write (DIW) process. The objectives of the research were to determine the impact of in-fill density and morphology on the mechanical properties of FDM parts, and to determine if DIW printed samples could be produced where the filament diameter was varied while the overall density remained constant.

  2. Structural and Functional Studies of Archaeal Viruses*

    PubMed Central

    Lawrence, C. Martin; Menon, Smita; Eilers, Brian J.; Bothner, Brian; Khayat, Reza; Douglas, Trevor; Young, Mark J.

    2009-01-01

    Viruses populate virtually every ecosystem on the planet, including the extreme acidic, thermal, and saline environments where archaeal organisms can dominate. For example, recent studies have identified crenarchaeal viruses in the hot springs of Yellowstone National Park and other high temperature environments worldwide. These viruses are often morphologically and genetically unique, with genomes that show little similarity to genes of known function, complicating efforts to understand their viral life cycles. Here, we review progress in understanding these fascinating viruses at the molecular level and the evolutionary insights coming from these studies. PMID:19158076

  3. Structural and functional studies of archaeal viruses.

    PubMed

    Lawrence, C Martin; Menon, Smita; Eilers, Brian J; Bothner, Brian; Khayat, Reza; Douglas, Trevor; Young, Mark J

    2009-05-01

    Viruses populate virtually every ecosystem on the planet, including the extreme acidic, thermal, and saline environments where archaeal organisms can dominate. For example, recent studies have identified crenarchaeal viruses in the hot springs of Yellowstone National Park and other high temperature environments worldwide. These viruses are often morphologically and genetically unique, with genomes that show little similarity to genes of known function, complicating efforts to understand their viral life cycles. Here, we review progress in understanding these fascinating viruses at the molecular level and the evolutionary insights coming from these studies. PMID:19158076

  4. Characterization of dermal structural assembly in normal and pathological connective tissues by intrinsic signal multiphoton optical microscopy

    NASA Astrophysics Data System (ADS)

    Lyubovitsky, Julia G.; Xu, Xiaoman; Sun, Chung-ho; Andersen, Bogi; Krasieva, Tatiana B.; Tromberg, Bruce J.

    2008-02-01

    Employing a reflectance multi-photon microscopy (MPM) technique, we developed novel method to quantitatively study the three-dimensional assembly of structural proteins within bulk of dermal ECMs. Using a structurally simplified model of skin with enzymatically dissected epidermis, we find that low resolution MPM clearly discriminates between normal and pathological dermis. High-resolution images revealed that the backscattered MPM signals are affected by the assembly of collagen fibrils and fibers within this system. Exposure of tissues to high concentrations of potentially denaturing chemicals also resulted in the reduction of SHG signals from structural proteins which coincided with the appearance of aggregated fluorescent structures.

  5. Study of excited nucleons and their structure

    SciTech Connect

    Burkert, Volker D.

    2014-01-01

    Recent advances in the study of excited nucleons are discussed. Much of the progress has been achieved due to the availability of high precision meson production data in the photoproduction and electroproduction sectors, the development of multi-channel partial wave analysis techniques, and advances in Lattice QCD with predictions of the full excitation spectrum.

  6. Experimental Structural Studies of Solutes in Aqueous Solution

    SciTech Connect

    Persson, Ingmar

    2007-11-29

    The principles of experimental methods to study the structure and the hydrogen bonding of hydrated solutes in aqueous solution are presented, and whether theoretical simulations can produce comparable information as the experimental ones is discussed. Two structure methods, extended X-ray absorption fine structure (EXAFS) and large angle X-ray scattering (LAXS), and one method to study the hydrogen bonding in hydrated species in aqueous solution, double difference infrared spectroscopy of HDO, are presented.

  7. Nuclear structure studies at intermediate energies

    SciTech Connect

    Hintz, N.M.

    1990-07-01

    This report discusses the following topics: Search for dibaryon resonances; analysis of {sup 208}Pb({pi}{sup {plus minus}},{pi}{sup {plus minus}}) data; analysis of {sup 206,207,208}Pb(p,p{prime}) data; study of transition nuclei by (p,p{prime}); search for recoil free {delta}-production; search for low lying magnetic states; proton nucleus scattering and swelling of nucleons; measurement of spin observables in {sup 28}Si(p,p{prime}); strength of tensor force in nuclei; global analysis of (p,p{prime}) reactions to high spin states in {sup 28}Si and {sup 58}Ni and density dependent modifications; MRS Setup and development; and development of coincidence studies with the MRS.

  8. NMR Studies of Enzyme Structure and Mechanism

    NASA Astrophysics Data System (ADS)

    Mildvan, Albert

    2006-03-01

    At least three NMR methodologies pioneered by Al Redfield, have greatly benefited enzymology: (1) the suppression of strong water signals without pre-saturation; (2) sequence specific NH/ND exchange; and (3) dynamic studies of mobile loops of proteins. Water suppression has enabled us to identify unusually short, strong H-bonds at the active sites of five enzymes (three isomerases and two esterases), and to measure their lengths from both the chemical shifts and D/H fractionation factors of the deshielded protons involved (J. Mol. Struct. 615, 163 (2002)). Backbone NH exchange studies were used to detect regions of an NTP pyrophosphohydrolase in which NH groups became selectively protected against exchange on Mg(2+) binding, and further protected on product (NMP) binding, thus locating binding sites as well as conformationally linked remote sites (Biochemistry 42, 10140 (2003)). Dynamic studies were used to elucidate the frequency of motion of a flexible loop of GDP-mannose hydrolase (66,000/sec) containing the catalytic base His-124, from exchange broadening of the side chain NH signals of His-124 in the free enzyme. The binding of Mg(2+) and GDP-mannose lock His-124 in position to deprotonate the entering water and complete the reaction.

  9. Structural studies on bovine γ-crystallin

    PubMed Central

    Croft, L. R.; Waley, S. G.

    1971-01-01

    The amino acid sequences around the cysteine residues in the lens protein, γ-crystallin, were studied. Fraction II of the γ-crystallin from calf lens (Björk, 1964) was used. The protein was oxidized with performic acid and then hydrolysed with trypsin. Six peptides containing cysteic acid were isolated. One of the peptides contained three residues of cysteic acid and the others contained one residue of cysteic acid. We conclude that there are eight unique residues of cysteic acid in the oxidized protein. Amino acid analysis suggests that there are also eight residues of cysteic acid in the molecule, which thus contains only one polypeptide chain. PMID:5165918

  10. CASP11 - An Evaluation of a Modular BCL::Fold-Based Protein Structure Prediction Pipeline.

    PubMed

    Fischer, Axel W; Heinze, Sten; Putnam, Daniel K; Li, Bian; Pino, James C; Xia, Yan; Lopez, Carlos F; Meiler, Jens

    2016-01-01

    In silico prediction of a protein's tertiary structure remains an unsolved problem. The community-wide Critical Assessment of Protein Structure Prediction (CASP) experiment provides a double-blind study to evaluate improvements in protein structure prediction algorithms. We developed a protein structure prediction pipeline employing a three-stage approach, consisting of low-resolution topology search, high-resolution refinement, and molecular dynamics simulation to predict the tertiary structure of proteins from the primary structure alone or including distance restraints either from predicted residue-residue contacts, nuclear magnetic resonance (NMR) nuclear overhauser effect (NOE) experiments, or mass spectroscopy (MS) cross-linking (XL) data. The protein structure prediction pipeline was evaluated in the CASP11 experiment on twenty regular protein targets as well as thirty-three 'assisted' protein targets, which also had distance restraints available. Although the low-resolution topology search module was able to sample models with a global distance test total score (GDT_TS) value greater than 30% for twelve out of twenty proteins, frequently it was not possible to select the most accurate models for refinement, resulting in a general decay of model quality over the course of the prediction pipeline. In this study, we provide a detailed overall analysis, study one target protein in more detail as it travels through the protein structure prediction pipeline, and evaluate the impact of limited experimental data. PMID:27046050

  11. CASP11 – An Evaluation of a Modular BCL::Fold-Based Protein Structure Prediction Pipeline

    PubMed Central

    Fischer, Axel W.; Heinze, Sten; Putnam, Daniel K.; Li, Bian; Pino, James C.; Xia, Yan; Lopez, Carlos F.; Meiler, Jens

    2016-01-01

    In silico prediction of a protein’s tertiary structure remains an unsolved problem. The community-wide Critical Assessment of Protein Structure Prediction (CASP) experiment provides a double-blind study to evaluate improvements in protein structure prediction algorithms. We developed a protein structure prediction pipeline employing a three-stage approach, consisting of low-resolution topology search, high-resolution refinement, and molecular dynamics simulation to predict the tertiary structure of proteins from the primary structure alone or including distance restraints either from predicted residue-residue contacts, nuclear magnetic resonance (NMR) nuclear overhauser effect (NOE) experiments, or mass spectroscopy (MS) cross-linking (XL) data. The protein structure prediction pipeline was evaluated in the CASP11 experiment on twenty regular protein targets as well as thirty-three ‘assisted’ protein targets, which also had distance restraints available. Although the low-resolution topology search module was able to sample models with a global distance test total score (GDT_TS) value greater than 30% for twelve out of twenty proteins, frequently it was not possible to select the most accurate models for refinement, resulting in a general decay of model quality over the course of the prediction pipeline. In this study, we provide a detailed overall analysis, study one target protein in more detail as it travels through the protein structure prediction pipeline, and evaluate the impact of limited experimental data. PMID:27046050

  12. Recombinant Thermus aquaticus RNA Polymerase for Structural Studies

    SciTech Connect

    Juznedelov,K.; Lamour, V.; Patikoglou, G.; Chlenov, M.; Darst, S.; Severinov, K.

    2006-01-01

    Advances in the structural biology of bacterial transcription have come from studies of RNA polymerases (RNAPs) from the thermophilic eubacteria Thermus aquaticus (Taq) and Thermus thermophilus (Tth). These structural studies have been limited by the fact that only endogenous Taq or Tth RNAP, laboriously purified from large quantities of Taq or Tth cell paste and offering few options for genetic modification, is suitable for structural studies. Recombinant systems for the preparation of Taq RNAP by co-overexpression and assembly in the heterologous host, Escherichia coli, have been described, but these did not yield enzyme suitable for crystallographic studies. Here we describe recombinant systems for the preparation of Taq RNAP harboring full or partial deletions of the Taq {beta}' non-conserved domain (NCD), yielding enzyme suitable for crystallographic studies. This opens the way for structural studies of genetically manipulated enzymes, allowing the preparation of more crystallizable enzymes and facilitating detailed structure/function analysis. Characterization of the Taq{beta}'NCD deletion mutants generated in this study showed that the {beta}'NCD is important for the efficient binding of the s subunit, confirming previous hypotheses. Finally, preliminary structural analysis (at 4.1 Angstroms resolution) of one of the recombinant mutants revealed a previously unobserved conformation of the {beta}-flap, further defining the range of conformations accessible to this flexible structural element.

  13. Experimental studies of the structure of grain boundaries

    SciTech Connect

    Sass, S.L.

    1993-04-01

    Goals are to understand factors affecting structure of grain boundaries in intermetallic compounds, understand how solute segregation affects grain boundary structure and causes embrittlement in Fe-base alloys, and explore control of grain boundary properties. Fe and boron-doped Ni[sub 3]Al and NiAl were studied. 7 figs, 1 tab, 18 refs.

  14. Experimental studies of the structure of grain boundaries. Progress report

    SciTech Connect

    Sass, S.L.

    1993-04-01

    Goals are to understand factors affecting structure of grain boundaries in intermetallic compounds, understand how solute segregation affects grain boundary structure and causes embrittlement in Fe-base alloys, and explore control of grain boundary properties. Fe and boron-doped Ni{sub 3}Al and NiAl were studied. 7 figs, 1 tab, 18 refs.

  15. Charging/discharging processes in nanocrystaline MOS structures - Theoretical study

    NASA Astrophysics Data System (ADS)

    Tanous, D.; Mazurak, A.; Majkusiak, B.

    2016-04-01

    We present the study of impact of some parameters of the metal-insulator-semiconductor structure with nanocrystals embedded in the insulator layer on the current-voltage and capacitance-voltage characteristics with the bias voltage ramp rate as a parameter. The developed model is used as a tool for theoretical understanding the physics behind charging and discharging processes in the considered structures.

  16. Michigan English Study of Structure for Curriculum Evaluation (MESSAGE).

    ERIC Educational Resources Information Center

    Taylor, Vi Marie

    The Michigan English Study of Structure for Curriculum Evaluation (MESSAGE) training session involved 40 leaders of English curriculum study in a 7-day intensive program. They studied objective evaluation in terms of behavior, instruction, and institution; approaches to the English curriculum through instructional objectives that include…

  17. Structural and Aggregation Study of Protic Ionic Liquids

    NASA Astrophysics Data System (ADS)

    Mattedi, S.; Martin-Pastor, M.; Iglesias, M.

    2011-12-01

    In this work there were studied structural and agreggation aspects of ionic liquids formed by the reaction between ethanolamines with low chain organic acids using NMR techniques. Three ionic liquids composed of pentanoic acid and (mono-, di- and tri-) ethanol amine were studied by 1H, and 13C solution NMR methods. NMR assisted the chemical and quantitative characterization of these three ionic liquids and provided insight in their structural arrangement of their components in the ionic liquid medium. The obtained results could be used to understand the structure and aggregation pattern of these ionic liquids and helps in the development of possible industrial applications.

  18. Prospects for HERMES-spin structure studies at HERA

    SciTech Connect

    Jackson, H.E.

    1994-12-31

    HERMES (HERA Measurement of Spin), is a second generation experiment to study the spin structure of the nucleon by using polarized internal gas targets in the HERA 35-GeV electron storage ring. Scattered electrons and coincident hadrons will be detected in an open geometry spectrometer which will include particle identification. Measurements are planned for each of the inclusive structure functions, g{sub 1},(x), g{sub 2}(x), b{sub 1}(x) and A(x), as well as the study of semi-inclusive pion and kaon asymmetries. Targets of hydrogen, deuterium and {sup 3}He will be studied. The accuracy of data for the inclusive structure functions will equal or exceed that of current experiments. The semi-inclusive asymmetries will provide a unique and sensitive probe of the flavor dependence of quark helicity distributions and properties of the quark sea. Monte Carlo simulations of HERMES data for experiment asymmetries and polarized structure functions are discussed.

  19. Selection process for trade study: Graphite Composite Primary Structure (GCPS)

    NASA Technical Reports Server (NTRS)

    Greenberg, H. S.

    1994-01-01

    This TA 2 document describes the selection process that will be used to identify the most suitable structural configuration for an SSTO winged vehicle capable of delivering 25,000 lbs to a 220 nm circular orbit at 51.6 degree inclination. The most suitable unpressurized graphite composite structures and material selections is within this configuration and will be the prototype design for subsequent design and analysis and the basis for the design and fabrication of payload bay, wing, and thrust structure full scale test articles representing segments of the prototype structures. The selection process for this TA 2 trade study is the same as that for the TA 1 trade study. As the trade study progresses additional insight may result in modifications to the selection criteria within this process. Such modifications will result in an update of this document as appropriate.

  20. Trade study plan for Graphite Composite Primary Structure (GCPS)

    NASA Technical Reports Server (NTRS)

    Greenberg, H. S.

    1994-01-01

    This TA 2 document (with support from TA 1) describes the trade study plan that will identify the most suitable structural configuration for an SSTO winged vehicle capable of delivering 25,000 lbs to a 220 nm circular orbit at 51.6 degree inclination For this most suitable configuration the structural attachment of the wing, and the most suitable GCPS composite materials for intertank, wing, tail and thrust structure are identified. This trade study analysis uses extensive information derived in the TA 1 trade study plan and is identified within the study plan. In view of this, for convenience, the TA 1 study plan is included as an appendix to this document.

  1. RF Breakdown Studies in Tungsten and Copper Structures

    NASA Astrophysics Data System (ADS)

    Laurent, L.; Adolphsen, C.; Beebe, S.; Döbert, S.; Luhmann, N. C.; Pearson, C.; Rodriguez, J. A.; Scheitrum, G.; Wuensch, W.

    2006-11-01

    This paper reports on experimental results from the SLAC NLC accelerator structure closeout program, and discusses a study that was conducted to improve the smoothness of machined tungsten for use in high gradient structures. At the Next Linear Collider Test Accelerator (NLCTA), an X-band (11.424 GHz) structure was operated at a lower temperature to determine whether this would decrease the low rate of breakdowns that still occur after initial processing. Also, various vacuum venting experiments were performed to determine the impact of air, airborne particulates, and oxidation on the performance of a processed accelerator structure. As part of a more long-range high-gradient structure development program, alternative materials to copper are being explored. The CLIC study group at CERN has conducted several accelerator experiments at 30 GHz with structures that have tungsten and molybdenum iris inserts. SLAC has also tested versions of the CLIC 30 GHz design scaled to 11.424 GHz. The results have prompted a tungsten material study directed at exploring new fabrication processes that would provide a cleaner and smoother tungsten surface topography suitable for high gradient applications. A significantly improved tungsten surface finish resulted from this material study, and a single cell X-band cavity containing noses with such tungsten surfaces will be high power tested soon.

  2. Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase

    SciTech Connect

    Hevener, Kirk E.; Yun, Mi-Kyung; Qi, Jianjun; Kerr, Iain D.; Babaoglu, Kerim; Hurdle, Julian G.; Balakrishna, Kanya; White, Stephan W.; Lee, Richard E.

    2010-01-12

    Dihydropteroate synthase (DHPS) is a key enzyme in bacterial folate synthesis and the target of the sulfonamide class of antibacterials. Resistance and toxicities associated with sulfonamides have led to a decrease in their clinical use. Compounds that bind to the pterin binding site of DHPS, as opposed to the p-amino benzoic acid (pABA) binding site targeted by the sulfonamide agents, are anticipated to bypass sulfonamide resistance. To identify such inhibitors and map the pterin binding pocket, we have performed virtual screening, synthetic, and structural studies using Bacillus anthracis DHPS. Several compounds with inhibitory activity have been identified, and crystal structures have been determined that show how the compounds engage the pterin site. The structural studies identify the key binding elements and have been used to generate a structure-activity based pharmacophore map that will facilitate the development of the next generation of DHPS inhibitors which specifically target the pterin site.

  3. Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase

    PubMed Central

    Hevener, Kirk E.; Yun, Mi-Kyung; Qi, Jianjun; Kerr, Iain D.; Babaoglu, Kerim; Hurdle, Julian G.; Balakrishna, Kanya; White, Stephen W.; Lee, Richard E.

    2009-01-01

    Dihydropteroate synthase (DHPS) is a key enzyme in bacterial folate synthesis and the target of the sulfonamide class of antibacterials. Resistance and toxicities associated with sulfonamides have led to a decrease in their clinical use. Compounds that bind to the pterin binding site of DHPS, as opposed to the p-amino benzoic acid (pABA) binding site targeted by the sulfonamide agents, are anticipated to bypass sulfonamide resistance. To identify such inhibitors and map the pterin binding pocket, we have performed virtual screening, synthetic, and structural studies using Bacillus anthracis DHPS. Several compounds with inhibitory activity have been identified, and crystal structures have been determined that show how the compounds engage the pterin site. The structural studies identify the key binding elements and have been used to generate a structure-activity based pharmacophore map that will facilitate the development of the next generation of DHPS inhibitors which specifically target the pterin site. PMID:19899766

  4. Structures, performance, benefit, cost study. [gas turbine engines

    NASA Technical Reports Server (NTRS)

    Feder, E.

    1981-01-01

    Aircraft engine structures were studied to identify the advanced structural technologies that would provide the most benefits to future aircraft operations. A series of studies identified engine systems with the greatest potential for improvements. Based on these studies, six advanced generic structural concepts were selected and conceptually designed. The benefits of each concept were quantitatively assessed in terms of thrust specific fuel consumption, weight, cost, maintenance cost, fuel burned and direct operating cost plus interest. The probability of success of each concept was also determined. The concepts were ranked and the three most promising were selected for further study which consisted of identifying and comprehensively outlining the advanced technologies required to develop these concepts for aircraft engine application. Analytic, fabrication, and test technology developments are required. The technology programs outlined emphasize the need to provide basic, fundamental understanding of technology to obtain the benefit goals.

  5. Experimental study on wake structure of single rising clean bubble

    NASA Astrophysics Data System (ADS)

    Sato, Ayaka; Takedomi, Yuta; Shirota, Minori; Sanada, Toshiyuki; Watanabe, Masao

    2007-11-01

    Wake structure of clean bubble rising in quiescent silicone oil solution of photochromic dye is experimentally studied. A single bubble is generated, immediately after UV sheet light illuminates the part of the liquid just above the bubble generation nozzle in order to activate photochromic dye. Once the bubble passes across the colored part of the liquid, the bubble is accompanied by some portion of activated dye tracers; hence the flow structure in the rear of the single rising bubble is visualized. We capture stereo images of both wake structure and bubble motion. We study how wake structure changes with the increase in bubble size. We observe the stable axisymmetric wake structure, which is called `standing eddy' when bubble size is relatively small, and then wake structure becomes unstable and starts to oscillate with the increase in bubble size. With further increase in bubble size, a pair of streamwise vortices, which is called `double thread', is observed. We discuss in detail this transition from the steady wake to unsteady wake structure, especially double thread wake development and hairpin vortices shedding, in relation to the transition from rectilinear to spiral or zigzag bubble motions.

  6. Unified studies of structure and reactions in light unstable nuclei

    NASA Astrophysics Data System (ADS)

    Ito, Makoto

    2016-06-01

    The generalized two-center cluster model (GTCM), which can treat covalent, ionic and atomic configurations in general systems with two inert cores plus valence nucleons, is formulated in the basis of the microscopic cluster model. In this model, the covalent configurations constructed by the molecular orbital (MO) method and the atomic (or ionic) configuration obtained by the valence bonding (VB) method can be described in a consistent manner. GTCM is applied to the light neutron-rich system, 10,12Be = α + α + XN (X = 2,4), and the unified studies of the structural changes and the reaction problem are performed. In the structure study, the calculated energy levels are characterized in terms of the chemical bonding like structures, such as the covalent MO or ionic VB structures. The chemical bonding structures changes from level to level within a small energy interval. In the unbound region, the structure problem with the total system of α + α + XN and the reaction problem, induced by the collision of an asymptotic VB state of α+6,8He, are combined by GTCM. The properties of unbound resonant states are discussed in a close connection to the reaction mechanism, and some enhancement factors originated from the properties of the intrinsic states are predicted in the reaction observables. The unified calculation of the structures and the reactions is applied to the Coulomb shift problem in the mirror system, such the 10Be and 10C nuclei. The Coulomb displacement energy of the mirror systems are discussed.

  7. Further Geophysical Studies of the Haughton Impact Structure

    NASA Technical Reports Server (NTRS)

    Glass, B. J.; Domville, S.; Lee, P.

    2005-01-01

    The approximately 23 Ma Haughton impact structure, located at 75 deg 23 min N, 89 deg 39 min W in the Canadian Arctic, on Devon Island, Nunavut, Canada is a well-preserved impact structure with an original rim diameter estimated at about 23 - 24 km. Past studies, in the 1980s, did an initial survey of the Haughton structure, looking at its surface units, exposures, map surface geology, topographic and initial surveys of gravity and magnetic fields in profiles across the impact structure. A topological outer ring and the lack of a well-defined central peak was cited as evidence that Haughton was a multi-ring structure. However other authors consider it more likely that the Haughton structure is a central-peak basin with simply a limited extent, and/or full peak features having been removed through glaciations and subsequent years. The impact structure is located in approximately 2 km thickness of carbonate material on top of a gneissic basement. The impact structure itself can be described in terms of uplifted and moved blocks of altered gneissic and carbonate material with areas in the center of the crater covered with impact carbonate melts and/or reworked impact breccias. Additional information is included in the original extended abstract.

  8. Structural study of surfactant-dependent interaction with protein

    SciTech Connect

    Mehan, Sumit; Aswal, Vinod K.; Kohlbrecher, Joachim

    2015-06-24

    Small-angle neutron scattering (SANS) has been used to study the complex structure of anionic BSA protein with three different (cationic DTAB, anionic SDS and non-ionic C12E10) surfactants. These systems form very different surfactant-dependent complexes. We show that the structure of protein-surfactant complex is initiated by the site-specific electrostatic interaction between the components, followed by the hydrophobic interaction at high surfactant concentrations. It is also found that hydrophobic interaction is preferred over the electrostatic interaction in deciding the resultant structure of protein-surfactant complexes.

  9. Neutron Scattering Studies of Nanomagnetism and Artificially Structured Materials

    SciTech Connect

    Fitzsimmons, M.R.; Bader, S.D.; Borchers, J.A.; Felcher, G.P.; Furdyna, J.K.; Hoffmann, A.; Kortright, J.B.; Schuller, Ivan K.; Schulthess, T.C.; Sinha, S.K.; Toney, M.F.; Weller, D.; Wolf, S.

    2003-02-01

    Nanostructured magnetic materials are intensively studied due to their unusual properties and promise for possible applications. The key issues in these materials relate to the connection between their physical properties (transport, magnetism, mechanical, etc.) and their chemical-physical structure. In principle, a detailed knowledge of the chemical and physical structure allows calculation of their physical properties. Theoretical and computational methods are rapidly evolving so that magnetic properties of nanostructured materials might soon be predicted. Success in this endeavor requires detailed quantitative understanding of the magnetic structure and properties.

  10. An algorithm for generalizing topography to grids while preserving subscale morphologic characteristics—creating a glacier bed DEM for Jakobshavn trough as low-resolution input for dynamic ice-sheet models

    NASA Astrophysics Data System (ADS)

    Herzfeld, Ute C.; Wallin, Bruce F.; Leuschen, Carlton J.; Plummer, Joel

    2011-11-01

    The objective of this paper is to derive an algorithm for preserving important subscale morphologic characteristics at grids of lower-resolution, in particular for linear features such as canyons and ridge lines. The development of such an algorithm is necessitated by applications that require reduced spatial resolution, as is common in cartographic generalization, GIS applications, and geophysical modeling. Since any algorithm that results in weighted averages, including optimum interpolation and ordinary kriging, cannot reproduce correct depths, a new algorithm is designed based on principles of mathematical morphology. The algorithm described here is applied to derive a subglacial bed of the Greenland Ice Sheet that includes the trough of Jakobshavn Isbræ as a continuous canyon at correct depth in a low-resolution (5-km) digital elevation model (DEM). Data from recent airborne radar measurements of the elevation of the subglacial bed as part of the CReSIS project are utilized. The morphologic algorithm is designed with geophysical ice-sheet modeling in mind, in the following context. Currently occurring changes in the Earth's climate and the cryosphere cause changes in sea level, and the societal relevance of these natural processes motivates estimation of maximal sea-level rise in the medium-term future. The fast-moving outlet glaciers are more sensitive to climatic change than other parts of the Greenland ice sheet. Jakobshavn Isbrae, the fastest-moving ice stream in Greenland, follows a subglacial geologic trough. Since the existence of the trough causes the acceleration of the slow-moving inland ice in the Jakobshavn region and the formation of the ice stream, correct representation of the trough in a DEM is essential to model changes in the dynamics of the ice sheet and resultant sea-level predictions, even if current ice-sheet models can typically be run only at 5-km resolution. The DEM resultant from this study helps to bridge the conceptual gap between

  11. Structure of overheated metal clusters: MD simulation study

    SciTech Connect

    Vorontsov, Alexander

    2015-08-17

    The structure of overheated metal clusters appeared in condensation process was studied by computer simulation techniques. It was found that clusters with size larger than several tens of atoms have three layers: core part, intermediate dense packing layer and a gas- like shell with low density. The change of the size and structure of these layers with the variation of internal energy and the size of cluster is discussed.

  12. Preliminary space station solar array structural design study

    NASA Technical Reports Server (NTRS)

    Dorsey, J. T.; Bush, H. G.; Mikulas, M. M., Jr.

    1984-01-01

    Structurally efficient ways to support the large solar arrays (3,716 square meters which are currently considered for space station use) are examined. An erectable truss concept is presented for the on orbit construction of winged solar arrays. The means for future growth, maintenance, and repair are integrally designed into this concept. Results from parametric studies, which highlight the physical and structural differences between various configuration options are presented. Consideration is given to both solar blanket and hard panel arrays.

  13. Thiosaccharine disulfide: Synthesis, crystal structure, spectroscopic characterization and theoretical study

    NASA Astrophysics Data System (ADS)

    Ferullo, Ricardo M.; Granados, Alejandro; Lanterna, Anabel; Güida, Jorge A.; Piro, Oscar E.; Castellano, Eduardo E.; Dennehy, Mariana

    2013-01-01

    The title compound, (thiosaccharine disulfide), bis[1,1'dioxide-2,3-dihidro-1,2-benzoisothiazol]disulfide, (tsac)2 has been synthesized and fully characterized by UV-Visible, IR, Raman, 1H and 13C NMR spectroscopy elemental analysis and structural X-ray crystallography. A DFT theoretical study has been performed and good agreement between experimental and theoretical values of structural parameters and vibration frequencies have been achieved.

  14. Feasibility study of archaeological structures scanning by muon tomography

    SciTech Connect

    Gómez, H.; Katsanevas, S.; Tonazzo, A.; Carloganu, C.; Niess, V.; Gibert, D.; Marteau, J.

    2015-08-17

    One of the main concerns in archaeology is to find of a method to study precisely archaeological structures in the least invasive way possible to avoid damage. The requirement of preserving the structures integrity prevents, in the case of pyramids or tumuli, the study of any internal structure (halls or tombs) which are not reachable by existing corridors. One non-invasive method is the muon tomography. By placing a detector which allows to register the muon direction after the structure, it is possible to have an idea of its composition based on the attenuation of the muon flux, which depends on the material length and density that muons have crossed. This technique, alone or together with other exploration techniques as seismic tomography or electrical resistivity tomography, can provide useful information about the internal structure of the archaeological form that can not be obtained by conventional archaeological methods. In this work, the time measurement necessary to obtain a significant result about the composition of an archaeological structure is estimated. To do that, a Monte Carlo simulation framework based on the MUSIC software, properly tuned for this study, has been developed. The particular case of the Kastas Amfipoli Macedonian tumulus has been considered to perform the simulations.

  15. Feasibility study of archaeological structures scanning by muon tomography

    NASA Astrophysics Data System (ADS)

    Gómez, H.; Carloganu, C.; Gibert, D.; Marteau, J.; Niess, V.; Katsanevas, S.; Tonazzo, A.

    2015-08-01

    One of the main concerns in archaeology is to find of a method to study precisely archaeological structures in the least invasive way possible to avoid damage. The requirement of preserving the structures integrity prevents, in the case of pyramids or tumuli, the study of any internal structure (halls or tombs) which are not reachable by existing corridors. One non-invasive method is the muon tomography. By placing a detector which allows to register the muon direction after the structure, it is possible to have an idea of its composition based on the attenuation of the muon flux, which depends on the material length and density that muons have crossed. This technique, alone or together with other exploration techniques as seismic tomography or electrical resistivity tomography, can provide useful information about the internal structure of the archaeological form that can not be obtained by conventional archaeological methods. In this work, the time measurement necessary to obtain a significant result about the composition of an archaeological structure is estimated. To do that, a Monte Carlo simulation framework based on the MUSIC software, properly tuned for this study, has been developed. The particular case of the Kastas Amfipoli Macedonian tumulus has been considered to perform the simulations.

  16. Structure and dynamics in Photosystem I

    NASA Astrophysics Data System (ADS)

    Jolley, Craig Charles

    Photosystem I (PSI) is a transmembrane protein complex that uses incident light energy to drive an energetically unfavorable electron transfer reaction across a membrane in the early steps of oxygenic photosynthesis. This electron transfer reaction provides energy for the fixing of carbon dioxide and for the subsequent synthesis of nearly all biological material on Earth. Despite the morphological variety of oxygenic photosynthetic organisms---ranging from single-celled aquatic cyanobacteria to large, complex terrestrial plants---the structure and function of PSI are remarkably well-conserved across phyla. PSI has been the subject of extensive interdisciplinary research involving fields ranging from molecular genetics to condensed matter physics, and many aspects of its function still remain unclear. This study presents a variety of theoretical and experimental approaches to aspects of PSI structure and dynamics. An atomic-level structural model of higher plant PSI has been constructed based on recent protein crystal structures, and provides insight into the evolution of eukaryotic PSI. Time-resolved optical spectroscopic studies of PSI supercomplexes from the green freshwater alga Chlamydomonas reinhardtii illustrate how this organism adapts its photosynthetic apparatus to deal with changing environmental conditions and highlight the importance of structure-function relationships in light-harvesting systems. A novel computational approach using constrained geometric simulations has been used to model a portion of the PSI assembly process, shedding some light on how the heterodimeric PSI reaction center evolved from the more ancient homodimeric photosynthetic reaction centers found in green sulfur bacteria and heliobacteria. A new method is also demonstrated in which constrained geometric simulations are used to flexibly fit a high-resolution protein structure to a low-resolution density map obtained with cryo-electron microscopy (cryo-EM) or low-resolution x

  17. Studies of Nucleon Resonance Structure in Exclusive Meson Electroproduction

    SciTech Connect

    Aznauryan, Inna G.; Bashir, Adnan; Braun, Vladimir M.; Brodsky, Stanley J.; Burkert, Volker D.; Chang, L.; Chen, Ch.; El-Bennich, Bruno O.; Cloet, Ian C.; Cole, Philip L.; Edwards, Robert G.; Fedotov, Gleb V.; Giannini, Mauro M.; Gothe, Ralf W.; Lin, Huey-Wen; Kroll, Peter; Lee, T.-S. H.; Melnitchouk, Wally; Mokeev, Viktor I; Pena, Maria Teresa; Ramalho, Gilberto T.F.; Roberts, Craig D.; Santopinto, Elena; De Teramond, Guy F.; Tsushima, Kazuo; Wilson, David J.

    2013-06-01

    The studies of N* structure represent a key direction in the N* Program with CLAS detector. After 12 GeV Upgrade, the dedicated experiment on the studies of N* structure at largest photon virtualities ever achieved Q^2<12 GeV^2 is scheduled for the first year of running with the CLAS12 detector. The current status and plans for theory support of the N* structure studies in exclusive meson electroproduction are presented. They include the recent advances in the reaction theory for extraction of N* electrocouplings from the data and the approaches for high level theoretical interpretation of these fundamental quantities, allowing us to access dynamics of non-perturbative strong interaction which is responsible for the resonance formation and explore how it emerges from QCD.

  18. Structural and Kinetic Studies of Formate Dehydrogenase from Candida boidinii.

    PubMed

    Guo, Qi; Gakhar, Lokesh; Wickersham, Kyle; Francis, Kevin; Vardi-Kilshtain, Alexandra; Major, Dan T; Cheatum, Christopher M; Kohen, Amnon

    2016-05-17

    The structure of formate dehydrogenase from Candida boidinii (CbFDH) is of both academic and practical interests. First, this enzyme represents a unique model system for studies on the role of protein dynamics in catalysis, but so far these studies have been limited by the availability of structural information. Second, CbFDH and its mutants can be used in various industrial applications (e.g., CO2 fixation or nicotinamide recycling systems), and the lack of structural information has been a limiting factor in commercial development. Here, we report the crystallization and structural determination of both holo- and apo-CbFDH. The free-energy barrier for the catalyzed reaction was computed and indicates that this structure indeed represents a catalytically competent form of the enzyme. Complementing kinetic examinations demonstrate that the recombinant CbFDH has a well-organized reactive state. Finally, a fortuitous observation has been made: the apoenzyme crystal was obtained under cocrystallization conditions with a saturating concentration of both the cofactor (NAD(+)) and inhibitor (azide), which has a nanomolar dissociation constant. It was found that the fraction of the apoenzyme present in the solution is less than 1.7 × 10(-7) (i.e., the solution is 99.9999% holoenzyme). This is an extreme case where the crystal structure represents an insignificant fraction of the enzyme in solution, and a mechanism rationalizing this phenomenon is presented. PMID:27100912

  19. Imidate-Based Cross-Linkers for Structural Proteomics: Increased Charge of Protein and Peptide Ions and CID and ECD Fragmentation Studies

    NASA Astrophysics Data System (ADS)

    Koolen, Hector H. F.; Gomes, Alexandre F.; Schwab, Nicolas V.; Eberlin, Marcos N.; Gozzo, Fabio C.

    2014-07-01

    Chemical cross-linking is an attractive low-resolution technique for structural studies of protein complexes. Distance constraints obtained from cross-linked peptides identified by mass spectrometry (MS) are used to construct and validate protein models. Amidinating cross-linkers such as diethyl suberthioimidate (DEST) have been used successfully in chemical cross-linking experiments. In this work, the application of a commercial diimidate cross-linking reagent, dimethyl suberimidate (DMS), was evaluated with model peptides and proteins. The peptides were designed with acetylated N-termini followed by random sequences containing two Lys residues separated by an Arg residue. After cross-linking reactions, intra- and intermolecular cross-linked species were submitted to CID and ECD dissociations to study their fragmentation features in the gas phase. Fragmentation of intramolecular peptides by collision induced dissociation (CID) demonstrates a unique two-step fragmentation pathway involving formation of a ketimine as intermediate. Electron capture and electron transfer dissociation (ECD and ETD) experiments demonstrated that the cyclic moiety is not dissociated. Intermolecular species demonstrated previously described fragmentation behavior in both CID and ECD experiments. The charge state distributions (CSD) obtained after reaction with DMS were compared with those obtained with disuccinimidyl suberate (DSS). CSDs for peptides and proteins were increased after their reaction with DMS, owing to the higher basicity of DMS modified species. These features were also observed in LC-MS experiments with bovine carbonic anhydrase II (BCA) after cross-linking with DMS and tryptic proteolysis. Cross-linked peptides derived from this protein were identified at high confidence and those species were in agreement with the crystal structure of BCA.

  20. Synthesis, Structural, Electrical and Magnetic Studies of Ni- Ferrite Nanoparticles

    NASA Astrophysics Data System (ADS)

    Godbole, Bhavana; Badera, Nitu; Shrivastava, S. B.; Jain, Deepti; Chandra, L. S. Sharath; Ganesan, V.

    Mono-dispersed NiFe2O4 nanoparticles have been synthesized using a stable ferric salt of FeCl3 with co-precipitation technique, for study of their structural, morphological and magnetic properties. The XRD pattern conforms the formation of FCC structure with the lattice constant 8.31Ao. The crystallite size was found to increase with the bath temperature ranging from 33 nm to 55 nm. The AFM results revealed that uniform disc shaped particles were obtained. The resistivity measurements show a metal like to semiconductor transition, which depends on the size of the grains. The magnetic study reveals that saturation magnetization increases with the grain thickness.

  1. Density Functional Study of the structural properties in Tamoxifen

    NASA Astrophysics Data System (ADS)

    de Coss-Martinez, Romeo; Tapia, Jorge A.; Quijano-Quiñones, Ramiro F.; Canto, Gabriel I.

    2013-03-01

    Using the density functional theory, we have studied the structural properties of Tamoxifen. The calculations were performed with two methodological approaches, which were implemented in SIESTA and Spartan codes. For SIESTA, we considerate a linear combination of atomic orbitals method, using pseudopotentials and the van der Waals approximation for the exchange-correlation potential. Here we analyzed and compared the atomic structure between our results and other theoretical study. We found differences in the bond lengths between the results, that could be attributed to code approaches in each one. This work was supported under Grant FOMIX 2011-09 N: 170297 of Ph.D. A. Tapia.

  2. Polarization-correlation study of biotissue multifractal structure

    NASA Astrophysics Data System (ADS)

    Olar, O. I.; Ushenko, A. G.

    2003-09-01

    This paper presents the results of polarization-correlation study of multifractal collagen structure of physiologically normal and pathologically changed tissues of women"s reproductive sphere and skin. The technique of polarization selection of coherent images of biotissues with further determination of their autocorrelation functions and spectral densities is suggested. The correlation-optical criteria of early diagnostics of appearance of pathological changes in the cases of myometry (forming the germ of fibromyoma) and skin (psoriasis) are determined. This study is directed to investigate the possibilities of recognition of pathological changes of biotissue morphological structure by determining the polarization-dependent autocorrelation functions (ACF) and corresponding spectral densities of tissue coherent images.

  3. Study of nanoscale structural biology using advanced particle beam microscopy

    NASA Astrophysics Data System (ADS)

    Boseman, Adam J.

    This work investigates developmental and structural biology at the nanoscale using current advancements in particle beam microscopy. Typically the examination of micro- and nanoscale features is performed using scanning electron microscopy (SEM), but in order to decrease surface charging, and increase resolution, an obscuring conductive layer is applied to the sample surface. As magnification increases, this layer begins to limit the ability to identify nanoscale surface structures. A new technology, Helium Ion Microscopy (HIM), is used to examine uncoated surface structures on the cuticle of wild type and mutant fruit flies. Corneal nanostructures observed with HIM are further investigated by FIB/SEM to provide detailed three dimensional information about internal events occurring during early structural development. These techniques are also used to reconstruct a mosquito germarium in order to characterize unknown events in early oogenesis. Findings from these studies, and many more like them, will soon unravel many of the mysteries surrounding the world of developmental biology.

  4. A study of structural concepts for ultralightweight spacecraft

    NASA Technical Reports Server (NTRS)

    Miller, R. K.; Knapp, K.; Hedgepeth, J. M.

    1984-01-01

    Structural concepts for ultralightweight spacecraft were studied. Concepts for ultralightweight space structures were identified and the validity of heir potential application in advanced spacecraft was assessed. The following topics were investigated: (1) membrane wrinkling under pretensioning; (2) load-carrying capability of pressurized tubes; (3) equilibrium of a precompressed rim; (4) design of an inflated reflector spacecraft; (5) general instability of a rim; and (6) structural analysis of a pressurized isotensoid column. The design approaches for a paraboloidal reflector spacecraft included a spin-stiffened design, both inflated and truss central columns, and to include both deep truss and rim-stiffened geodesic designs. The spinning spacecraft analysis is included, and the two truss designs are covered. The performances of four different approaches to the structural design of a paraboloidal reflector spacecraft are compared. The spinning and inflated configurations result in very low total masses and some concerns about their performance due to unresolved questions about dynamic stability and lifetimes, respectively.

  5. Applications of twin analysis to studying meteorite impact structures

    NASA Astrophysics Data System (ADS)

    Schedl, Andrew

    2006-04-01

    This paper describes a technique, twin analysis of dolomite and calcite, which was used to estimate the level of erosion of an impact crater. If the age of impact is known, the level of erosion gives the amount of sediments present at that time. The estimate of the level of erosion, and the presence or absence of tectonic strains in calcite constrains the age of impact. This technique might also be useful in identifying deeply eroded impact structures. Twin analysis gives the greatest shortening direction, ɛ1. Tilt corrected ɛ1 directions converge at or above the present day surface, if a shallow gas explosion or meteorite impact explains the structure, rather than a deep gas or cryptovolcanic explosion. The energy density recorded by twinning distinguishes an impact from a shallow gas explosion for structures ≤ 100 m diameter. At Serpent Mound, a well-established impact structure, ɛ1 directions converge at 1400 ± 390 m (95% confidence interval of the mean) above the present day structure and the sample closest to the center of the structure records an energy density of 1.7 × 10 7 J/m 3. These results are consistent with previous studies showing that Serpent Mound is an impact (e.g., [R.W. Carlton, C. Koeberl, M.T. Baranoski, G.A. Schumacker, Discovery of microscopic evidence for shock metamorphism at the Serpent Mound structure, south-central Ohio: confirmation of an origin by impact, Earth and Planet. Sci. Lett. 162 (1998) 177-185]). The level of erosion and other data suggests that Serpent Mound formed between 290 and 256 Ma and was originally 8.5 to 11 km in diameter. Dolomite twinning is not observed at Serpent Mound suggesting that this technique may only be useful for studying larger, more deeply eroded structures.

  6. Structural Concepts Study of Non-circular Fuselage Configurations

    NASA Technical Reports Server (NTRS)

    Mukhopadhyay, Vivel

    1996-01-01

    A preliminary study of structural concepts for noncircular fuselage configurations is presented. For an unconventional flying-wing type aircraft, in which the fuselage is inside the wing, multiple fuselage bays with non-circular sections need to be considered. In a conventional circular fuselage section, internal pressure is carried efficiently by a thin skin via hoop tension. If the section is non-circular, internal pressure loads also induce large bending stresses. The structure must also withstand additional bending and compression loads from aerodynamic and gravitational forces. Flat and vaulted shell structural configurations for such an unconventional, non-circular pressurized fuselage of a large flying-wing were studied. A deep honeycomb sandwich-shell and a ribbed double-wall shell construction were considered. Combinations of these structural concepts were analyzed using both analytical and simple finite element models of isolated sections for a comparative conceptual study. Weight, stress, and deflection results were compared to identify a suitable configuration for detailed analyses. The flat sandwich-shell concept was found preferable to the vaulted shell concept due to its superior buckling stiffness. Vaulted double-skin ribbed shell configurations were found to be superior due to their weight savings, load diffusion, and fail-safe features. The vaulted double-skin ribbed shell structure concept was also analyzed for an integrated wing-fuselage finite element model. Additional problem areas such as wing-fuselage junction and pressure-bearing spar were identified.

  7. Neutron scattering studies on chromatin higher-order structure

    SciTech Connect

    Graziano, V.; Gerchman, S.E.; Schneider, D.K.; Ramakrishnan, V.

    1994-12-31

    We have been engaged in studies of the structure and condensation of chromatin into the 30nm filament using small-angle neutron scattering. We have also used deuterated histone H1 to determine its location in the chromatin 30nm filament. Our studies indicate that chromatin condenses with increasing ionic strength to a limiting structure that has a mass per unit length of 6-7 nucleosomes/11 nm. They also show that the linker histone H1/H5 is located in the interior of the chromatin filament, in a position compatible with its binding to the inner face of the nucleosome. Analysis of the mass per unit length as a function of H5 stoichiometry suggests that 5-7 contiguous nucleosomes need to have H5 bound before a stable higher order structure can exist.

  8. Thermal-structural combined loads design criteria study

    NASA Technical Reports Server (NTRS)

    Deriugin, V.; Brogren, E. W.; Jaeck, C. L.; Brown, A. L.; Clingan, B. E.

    1972-01-01

    A study was conducted to determine methodology for combining thermal structural loads and assessing the effects of the combined loads on the design of a thermal protection system and a hot structure of a high cross range delta wing space shuttle orbiter vehicle. The study presents guidelines for establishing a basis for predicting thermal and pressure environments and for determining limit and ultimate design loads on the vehicle during reentry. Limit trajectories were determined by using dispersions on a representative nominal mission and system parameters expected during the life of the vehicle. Nine chosen locations on the vehicle surface having TPS or hot structures were examined, and weight sensitivity analyses were performed for each location.

  9. Isotope labeling for NMR studies of macromolecular structure and interactions

    SciTech Connect

    Wright, P.E.

    1994-12-01

    Implementation of biosynthetic methods for uniform or specific isotope labeling of proteins, coupled with the recent development of powerful heteronuclear multidimensional NMR methods, has led to a dramatic increase in the size and complexity of macromolecular systems that are now amenable to NMR structural analysis. In recent years, a new technology has emerged that combines uniform {sup 13}C, {sup 15}N labeling with heteronuclear multidimensional NMR methods to allow NMR structural studies of systems approaching 25 to 30 kDa in molecular weight. In addition, with the introduction of specific {sup 13}C and {sup 15}N labels into ligands, meaningful NMR studies of complexes of even higher molecular weight have become feasible. These advances usher in a new era in which the earlier, rather stringent molecular weight limitations have been greatly surpassed and NMR can begin to address many central biological problems that involve macromolecular structure, dynamics, and interactions.

  10. Impacts on foam stabilised composite structures: Experimental and numerical study

    NASA Astrophysics Data System (ADS)

    Rivallant, S.; Ferrero, J. F.; Barrau, J. J.

    2003-09-01

    A dropweight tester is used to make low velocity tests on specific sandwich type structures. Sandwich are made of glass-epoxy skin and polyurethane foam core. The skins can be straight or little curved, and impact direction is the global skin direction. The aim of these tests is to study the initiation of rupture in such structures: local buckling of skin and foam core rupture. Experimental results are given. They show the evolution of buckling critical stress in the skin when impact velocity increases. The rupture mode in curved skin specimen is also studied: rupture is no more provoked by buckling. A numerical analysis is proposed to model the behaviour of the structure and the rupture initiation. Finally, a method is developed, in order to predict the propagation of skin debonding during impact: an element layer under the skin is damaged with a specific law to simulate debonding.

  11. Structural and molecular modeling studies of quinazolinone anticonvulsants.

    PubMed

    Duke, N E; Codding, P W

    1993-08-01

    Studies of derivatives of the anticonvulsant methaqualone led to the discovery that unsaturation in the 2-substituent produced active but less toxic compounds; accordingly, 2-arylethanone derivatives have been developed. The crystal structures of five 2-arylethanone derivatives of methaqualone were determined to probe structure-activity relationships. Although these compounds display different activities, the solid-state and calculated structures are similar: each compound is observed as the neamine tautomer containing an intramolecular hydrogen bond between the ethanone and the amine N atom and the molecular conformations are the same. These studies conclude that recognition of the anticonvulsants arises from specific binding of an ortho substituent on the N(3) phenyl substituent, rather than from binding of a particular conformation or tautomeric form adopted by the compound containing an ortho substituent, and that such recognition is characteristic of a broad range of anticonvulsant drugs. Crystal data: [see text]. PMID:8397980

  12. Fluid-thermal-structural study of aerodynamically heated leading edges

    NASA Technical Reports Server (NTRS)

    Deuchamphai, Pramote; Thornton, Earl A.; Wieting, Allan R.

    1988-01-01

    A finite element approach for integrated fluid-thermal-structural analysis of aerodynamically heated leading edges is presented. The Navier-Stokes equations for high speed compressible flow, the energy equation, and the quasi-static equilibrium equations for the leading edge are solved using a single finite element approach in one integrated, vectorized computer program called LIFTS. The fluid-thermal-structural coupling is studied for Mach 6.47 flow over a 3-in diam cylinder for which the flow behavior and the aerothermal loads are calibrated by experimental data. Issues of the thermal-structural response are studied for hydrogen-cooled, super thermal conducting leading edges subjected to intense aerodynamic heating.

  13. The emerging structure of vacuolar ATPases.

    PubMed

    Drory, Omri; Nelson, Nathan

    2006-10-01

    Bioenergetics and physiology of primary pumps have been revitalized by new insights into the mechanism of energizing biomembranes. Structural information is becoming available, and the three-dimensional structure of F-ATPase is being resolved. The growing understanding of the fundamental mechanism of energy coupling may revolutionize our view of biological processes. The F- and V-ATPases (vacuolar-type ATPase) exhibit a common mechanical design in which nucleotide-binding on the catalytic sector, through a cycle of conformation changes, drives the transmembrane passage of protons by turning a membrane-embedded rotor. This motor can run in forward or reverse directions, hydrolyzing ATP as it pumps protons uphill or creating ATP as protons flow downhill. In contrast to F-ATPases, whose primary function in eukaryotic cells is to form ATP at the expense of the proton-motive force (pmf), V-ATPases function exclusively as an ATP-dependent proton pump. The pmf generated by V-ATPases in organelles and membranes of eukaryotic cells is utilized as a driving force for numerous secondary transport processes. V- and F-ATPases have similar structure and mechanism of action, and several of their subunits evolved from common ancestors. Electron microscopy studies of V-ATPase revealed its general structure at low resolution. Recently, several structures of V-ATPase subunits, solved by X-ray crystallography with atomic resolution, were published. This, together with electron microscopy low-resolution maps of the whole complex, and biochemistry cross-linking experiments, allows construction of a structural model for a part of the complex that may be used as a working hypothesis for future research. PMID:16990452

  14. Structural Studies of GABAA Receptor Binding Sites: Which Experimental Structure Tells us What?

    PubMed

    Puthenkalam, Roshan; Hieckel, Marcel; Simeone, Xenia; Suwattanasophon, Chonticha; Feldbauer, Roman V; Ecker, Gerhard F; Ernst, Margot

    2016-01-01

    Atomic resolution structures of cys-loop receptors, including one of a γ-aminobutyric acid type A receptor (GABAA receptor) subtype, allow amazing insights into the structural features and conformational changes that these pentameric ligand-gated ion channels (pLGICs) display. Here we present a comprehensive analysis of more than 30 cys-loop receptor structures of homologous proteins that revealed several allosteric binding sites not previously described in GABAA receptors. These novel binding sites were examined in GABAA receptor homology models and assessed as putative candidate sites for allosteric ligands. Four so far undescribed putative ligand binding sites were proposed for follow up studies based on their presence in the GABAA receptor homology models. A comprehensive analysis of conserved structural features in GABAA and glycine receptors (GlyRs), the glutamate gated ion channel, the bacterial homologs Erwinia chrysanthemi (ELIC) and Gloeobacter violaceus GLIC, and the serotonin type 3 (5-HT3) receptor was performed. The conserved features were integrated into a master alignment that led to improved homology models. The large fragment of the intracellular domain that is present in the structure of the 5-HT3 receptor was utilized to generate GABAA receptor models with a corresponding intracellular domain fragment. Results of mutational and photoaffinity ligand studies in GABAA receptors were analyzed in the light of the model structures. This led to an assignment of candidate ligands to two proposed novel pockets, candidate binding sites for furosemide and neurosteroids in the trans-membrane domain were identified. The homology models can serve as hypotheses generators, and some previously controversial structural interpretations of biochemical data can be resolved in the light of the presented multi-template approach to comparative modeling. Crystal and cryo-EM microscopic structures of the closest homologs that were solved in different conformational

  15. Structural basis for selective inhibition of purine nucleoside phosphorylase from Schistosoma mansoni: kinetic and structural studies.

    PubMed

    Castilho, Marcelo S; Postigo, Matheus P; Pereira, Humberto M; Oliva, Glaucius; Andricopulo, Adriano D

    2010-02-15

    Selectivity plays a crucial role in the design of enzyme inhibitors as novel antiparasitic agents, particularly in cases where the target enzyme is also present in the human host. Purine nucleoside phosphorylase from Schistosoma mansoni (SmPNP) is an attractive target for the discovery of potential antischistosomal agents. In the present work, kinetic studies were carried out in order to determine the inhibitory potency, mode of action and enzyme selectivity of a series of inhibitors of SmPNP. In addition, crystallographic studies provided important structural insights for rational inhibitor design, revealing consistent structural differences in the binding mode of the inhibitors in the active sites of the SmPNP and human PNP (HsPNP) structures. The molecular information gathered in this work should be useful for future medicinal chemistry efforts in the design of new inhibitors of SmPNP having increased affinity and selectivity. PMID:20129792

  16. Structure-property study of keto-ether polyimides

    NASA Technical Reports Server (NTRS)

    Dezern, James F.; Croall, Catharine I.

    1991-01-01

    As part of an on-going effort to develop an understanding of how changes in the chemical structure affect polymer properties, an empirical study was performed on polyimides containing only ether and/or carbonyl connecting groups in the polymer backbone. During the past two decades the structure-property relationships in linear aromatic polyimides have been extensively investigated. More recently, work has been performed to study the effect of isomeric attachment of keto-ether polyimides on properties such as glass transition temperature and solubility. However, little work has been reported on the relation of polyimide structure to mechanical properties. The purpose of this study was to determine the effect of structural changes in the backbone of keto-ether polyimides on their mechanical properties, specifically, unoriented thin film tensile properties. This study was conducted in two stages. The purpose of the initial stage was to examine the physical and mechanical properties of a representative group (four) of polyimide systems to determine the optimum solvent and cure cycle requirements. These optimum conditions were then utilized in the second stage to prepare films of keto-ether polyimides which were evaluated for mechanical and physical properties. All of the polyimides were prepared using isomers of oxydianiline (ODA) and diaminobenzophenone (DABP) in combination with 3,3',4,4'-benzophenonetetracarboxylic dianhydride (BTDA) and 4,4'-oxydiphthalic anhydride (ODPA).

  17. Studies in the Structure of the Urban Economy.

    ERIC Educational Resources Information Center

    Mills, Edwin S.

    Consisting of a set of closely related studies of urban spatial structure, this monograph focuses on the decentralization of metropolitan areas. Foremost is the belief that decentralization, or suburbanization, lies at the root of most of the social problems that plague urban areas. Therefore, an understanding of the process is basic to policies…

  18. Revolutionary opportunities for materials and structures study, addendum

    NASA Technical Reports Server (NTRS)

    Feig, P. D.

    1987-01-01

    This report is an addendum to the Revolutionary Opportunities for Materials and Structures Study (ROMS), modifying the original by the addition of two tasks. The primary purpose of these tasks was to conduct additional aircraft/engine sizing and mission analysis to obtain contributory aircraft performance data such as fuel burns and direct operating costs for both the subsonic and supersonic engines.

  19. Structure, Agency, Complexity Theory and Interdisciplinary Research in Education Studies

    ERIC Educational Resources Information Center

    Smith, John A.

    2013-01-01

    This article argues that Education Studies needs to develop its existing interdisciplinarity understanding of structures and agencies by giving greater attention to the modern process theories of self-organisation in the physical, biological, psychological and social sciences, sometimes given the umbrella term "complexity theory". The…

  20. Studies on muon tomography for archaeological internal structures scanning

    NASA Astrophysics Data System (ADS)

    Gómez, H.; Carloganu, C.; Gibert, D.; Jacquemier, J.; Karyotakis, Y.; Marteau, J.; Niess, V.; Katsanevas, S.; Tonazzo, A.

    2016-05-01

    Muon tomography is a potential non-invasive technique for internal structure scanning. It has already interesting applications in geophysics and can be used for archaeological purposes. Muon tomography is based on the measurement of the muon flux after crossing the structure studied. Differences on the mean density of these structures imply differences on the detected muon rate for a given direction. Based on this principle, Monte Carlo simulations represent a useful tool to provide a model of the expected muon rate and angular distribution depending on the composition of the studied object, being useful to estimate the expected detected muons and to better understand the experimental results. These simulations are mainly dependent on the geometry and composition of the studied object and on the modelling of the initial muon flux at surface. In this work, the potential of muon tomography in archaeology is presented and evaluated with Monte Carlo simulations by estimating the differences on the muon rate due to the presence of internal structures and its composition. The influence of the chosen muon model at surface in terms of energy and angular distributions in the final result has been also studied.

  1. Structure study of a microemulsion system with an ionic liquid.

    PubMed

    Kang, Tae Hui; Jeon, Yoonnam; Kim, Mahn Won

    2015-11-01

    We found that an ionic liquid (IL) with a long alkyl chain moiety, 1-tetradecyl-3-methylimidazolium chloride (C14MIM·Cl), forms a single crystal after the addition of octanol in an alkane solvent. But the solution exhibits a structural change after adding a small amount of water. An optically clear solution is found within limits, and it is stable for several months. Since the IL molecule has an amphiphilic property, it behaves as a surfactant in the microemulsion system. But the IL formed a single crystal rather than a lyotropic liquid crystalline structure, unlike a typical surfactant. Therefore, it is important to understand the structure of the microemulsion system. We used the small angle neutron scattering (SANS) technique to investigate the structure. The scattering intensity was analyzed using a spherical core-shell model with the Schultz size distribution, and a contrast matching method was used to study the internal structure. The structure of the solution is confirmed to be a water-in-oil microemulsion system, and the swelling law is obeyed in the microemulsion system. PMID:26439624

  2. Neutron scatter studies of chromatin structures related to functions

    SciTech Connect

    Bradbury, E.M.

    1991-01-01

    We have completed a study on the structure of trypsin trimmed histone octamers using small angle neutron and X-ray scattering studies and nuclear magnetic resonance. We have also completed studies on the structure of TFIIIA induced DNA bending by a circular permutation gel electrophoresis assay. Individual acetylated species of core histones from butyrate treated HeLa cells were isolated and reconstituted into nucleosomes using a 5S rDNA nucleosome positioning DNA sequence from sea urchin. These nucleosomes were characterized by sulfhydryl group probing, nucleoprotein particle gel electrophoresis and DNase I footprinting. Fully acetylated species of histones H3 and H4 were also reconstituted in closed circular minichromosomes and the effect of DNA topology changes caused by acetylation was studied. Finally, protamines isolated from human sperm were characterized and a full set of core histones were isolated and characterized. 7 refs.

  3. Geological-structural interpretation using products of remote sensing in the region of Carrancas, Minas Gerais, Brazil

    NASA Technical Reports Server (NTRS)

    Parada, N. D. J. (Principal Investigator); Dossantos, A. R.; Dosanjos, C. E.; Barbosa, M. P.; Veneziani, P.

    1982-01-01

    The efficiency of some criteria developed for the utilization of small scale and low resolution remote sensing products to map geological and structural features was demonstrated. Those criteria were adapted from the Logical Method of Photointerpretation which consists of textural qualitative analysis of landforms and drainage net patterns. LANDSAT images of channel 5 and 7, 4 LANDSAT-RBV scenes, and 1 radar mosiac were utilized. The region of study is characterized by supracrustal metassediments (quartzites and micaschist) folded according to a "zig-zag" pattern and gnaissic basement. Lithological-structural definition was considered outstanding when compared to data acquired during field work, bibliographic data and geologic maps acquired in larger scales.

  4. High-pressure structural study of MnF2

    DOE PAGESBeta

    Stavrou, Elissaios; Yao, Yansun; Goncharov, Alexander F.; Konopkova, Zuzana; Raptis, Constantine

    2015-02-01

    In this study, manganese fluoride (MnF2) with the tetragonal rutile-type structure has been studied using a synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy in a diamond anvil cell up to 60 GPa at room temperature combined with first-principles density functional calculations. The experimental data reveal two pressure-induced structural phase transitions with the following sequence: rutile → SrI2 type (3 GPa)→ α–PbCl2 type (13 GPa). Complete structural information, including interatomic distances, has been determined in the case of MnF2 including the exact structure of the debated first high-pressure phase. First-principles density functional calculations confirm this phase transition sequence, and themore » two calculated transition pressures are in excellent agreement with the experiment. Lattice dynamics calculations also reproduce the experimental Raman spectra measured for the ambient and high-pressure phases. The results are discussed in line with the possible practical use of rutile-type fluorides in general and specifically MnF2 as a model compound to reveal the HP structural behavior of rutile-type SiO2 (Stishovite).« less

  5. Electronic Structure Studies of Silicon Carbide Cationic Nanoclusters

    NASA Astrophysics Data System (ADS)

    Pradhan, Prachi

    2005-03-01

    As a continuation of our studies on the high stabilities and associated electronic structure properties of Si8C2 to Si14C2 and Si20Cn (n=3-6) clusters,^1 we report here detailed ab initio electronic and geometric structure studies of small SimCn^+ (1< m, n < 4) cationic clusters. The theoretical formalism used is the local density approximation (LDA) to density functional theory (DFT) and the Gaussian03 suite of programs^2 with an all electron 6-311++G** basis set has been used. Complete geometry optimizations of different possible structures have been carried out. The stability of the clusters varies with the ratio of the number of silicon to carbon atoms in the cluster. In contrast to the neutral clusters,^3 cationic clusters appear to prefer more open structures. Results will be presented for binding energies, relative energies, fragmentation energies, vibrational frequencies, and adiabatic ionization potentials^3 for the optimized clusters. Detailed comparisons with published data in the literature will also be presented. * Work supported, in part, by the Welch Foundation, Houston, Texas (Grant No. Y-1525) ^1M. N. Huda and A. K. Ray, Phys. Rev. A (R) 69, 011201 (2004); Eur. Phys. J. D 31, 63 (2004). ^2 Gaussian03, Revision A.1, M. J. Frisch et al., Gaussian Inc., Pittsburgh, PA , 2003. ^3 P. Pradhan and A. K. Ray, J. Mol. Structure (Theochem), in press.

  6. Structural studies on an internal loop from a hairpin ribozyme

    SciTech Connect

    Cai, Z.; SantaLucia, J. Jr.; Tinoco, I. Jr.

    1994-12-01

    Ribozymes, RNA enzymes, catalyze site-specific RNA cleavage and ligation reactions. We are studying the three-dimensional structure of a hairpin ribozyme derived from the minus strand of tobacco ring spot virus satellite RNA ((-)sTRSV), which has been engineering to specifically cleave the HIV-1 RNA. The minimum structure for the catalytic reaction involves a 50-nucleotide ribozyme and a 14-nucleotide substrate. The proposed secondary structure of the ribozyme-substrate complex consists of four short helices separated by two internal loops. The relatively large size (64-nucleotide) of the ribozyme-substrate complex presents formidable problems in solving the structure using NMR. Therefore we are studying smaller structural subunits of the complex. We are determining the high resolution structure of the symmetric internal loop involving the cleavage site and the flanking helices. One strand of the internal loop was selectively {sup 13}C-labeled at C8 of each purine and C6 of each pyrimidine. By using {sup 13}C-edited two-dimensional NMR, the proton NOESY spectrum was greatly simplified. This allowed unambiguous sequential proton resonance assignments along each strand. Three-dimensional {sup 1}-{sup 13}C HMQC-NOESY was used to further facilitate resonance assignments. We are also enzymatically synthesizing the entire 50-nucleotide ribozyme and will combine it with the {sup 13}C-labeled substrate. Through comparison of the NOE connectivities of the labeled nucleotides from the internal loop alone with those from the entire complex, the differences between the two structures can be elucidated.

  7. Structure and thermochemical kinetic studies of coal pyrolysis

    SciTech Connect

    Dodoo, J.N.D.

    1991-01-01

    The overall objectives of this project is an intensive effort on the application of laser to the microscopic structure and thermochemical kinetic studies of coal particles pyrolysis, char combustion and ash transformation at combustion level heat fluxes in a laser beam. Research emphasis in FY91 is placed on setup and calibration of the laser pyrolysis system, preparation and mass loss studies of Beulah lignite and subbituminous coals. The task is therefore divided into three subtasks.

  8. Physicochemical and structural studies of clathrate hydrates of tetrabutylammonium polyacrylates.

    PubMed

    Terekhova, Irina S; Manakov, Andrey Yu; Komarov, Vladislav Yu; Villevald, Galina V; Burdin, Alexander A; Karpova, Tamara D; Aladko, Eugeny Ya

    2013-03-01

    In this work, physicochemical and structural studies have been carried out for semiclathrate hydrates of linear (un-cross-linked) and cross-linked tetrabutylammonium polyacrylates with different degrees of cross-linking of the polymeric guest molecules (n = 0.5, 1, 2, 3%) and different degrees of substitution of proton ions of carboxylic groups in poly(acrylic acid) for TBA cations (x = 1, 0.8, 0.6). The changes in the hydrates' stability and composition depending on the outlined parameters were examined in the course of phase diagram studies of the binary systems water-tetrabutylammonium polyacrylates using differential thermal analysis method and calorimetric measurements of fusion enthalpies of the hydrates. Phase diagram studies of the binary system water-linear tetrabutylammonium polyacrylate revealed the formation of four hydrates. Based on the data of chemical analysis of hydrate crystals the compositions of all hydrates have been determined. Single-crystal X-ray diffraction studies revealed a tetragonal structure, space group 4/m, and unit cell parameters are close for different hydrates and lie in the ranges a = 23.4289-23.4713 Å and c = 12.3280-12.3651 Å (150 K). The structure can be related to tetragonal structure I typical for the clathrate hydrates of tetraalkylammonium salts with monomeric anions. Powder X-ray diffraction analyses confirmed the identity of the above crystal structure to that of the hydrates with cross-linked tetrabutylammonium polyacrylates. The behavior of TBA polyacrylate hydrates under the pressure of methane was studied and quantitative assessment of the gas content in the hydrates was made using volumetric analysis method. PMID:23383955

  9. Structuralism.

    ERIC Educational Resources Information Center

    Piaget, Jean

    Provided is an overview of the analytical method known as structuralism. The first chapter discusses the three key components of the concept of a structure: the view of a system as a whole instead of so many parts; the study of the transformations in the system; and the fact that these transformations never lead beyond the system but always…

  10. Structural modeling of proteins by integrating small-angle x-ray scattering data

    NASA Astrophysics Data System (ADS)

    Zhang, Yong-Hui; Peng, Jun-Hui; Zhang, Zhi-Yong

    2015-12-01

    Elucidating the structure of large biomolecules such as multi-domain proteins or protein complexes is challenging due to their high flexibility in solution. Recently, an “integrative structural biology” approach has been proposed, which aims to determine the protein structure and characterize protein flexibility by combining complementary high- and low-resolution experimental data using computer simulations. Small-angle x-ray scattering (SAXS) is an efficient technique that can yield low-resolution structural information, including protein size and shape. Here, we review computational methods that integrate SAXS with other experimental datasets for structural modeling. Finally, we provide a case study of determination of the structure of a protein complex formed between the tandem SH3 domains in c-Cb1-associated protein and the proline-rich loop in human vinculin. Project supported by the National Key Basic Research Program of China (Grant Nos. 2013CB910203 and 2011CB911104), the National Natural Science Foundation of China (Grant No. 31270760), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB08030102), and the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20113402120013).

  11. Structural Studies of Nicotinic Acetylcholine Receptors: Using Acetylcholine-Binding Protein as a Structural Surrogate.

    PubMed

    Shahsavar, Azadeh; Gajhede, Michael; Kastrup, Jette S; Balle, Thomas

    2016-06-01

    Nicotinic acetylcholine receptors (nAChRs) are members of the pentameric ligand-gated ion channel superfamily that play important roles in the control of neurotransmitter release in the central and peripheral nervous system. These receptors are important therapeutic targets for the development of drugs against a number of mental health disorders and for marketed smoking cessation aids. Unfortunately, drug discovery has been hampered by difficulties in obtaining sufficiently selective compounds. Together with functional complexity of the receptors, this has made it difficult to obtain drugs with sufficiently high-target to off-target affinity ratios. The recent and ongoing progress in structural studies holds promise to help understand structure-function relationships of nAChR drugs at the atomic level. This will undoubtedly lead to the design of more efficient drugs with fewer side effects. As a high-resolution structure of a nAChR is yet to be determined, structural studies are to a large extent based on acetylcholine-binding proteins (AChBPs) that despite low overall sequence identity display a high degree of conservation of overall structure and amino acids at the ligand-binding site. Further, AChBPs reproduce relative binding affinities of ligands at nAChRs. Over the past decade, AChBPs have been used extensively as models for nAChRs and have aided the understanding of drug receptor interactions at nAChRs significantly. PMID:26572235

  12. Structural and spectroscopic studies of the native hemocyanin from Maia squinado and its structural subunits

    NASA Astrophysics Data System (ADS)

    Dolashka-Angelova, Pavlina; Hristova, Rumijana; Schuetz, Juergen; Stoeva, Stanka; Schwarz, Heinz; Voelter, Wolfgang

    2000-09-01

    The dodecameric hemocyanin of the crab Maia squinado contains five major electrophoretically separable polypeptide chains (structural subunits) which have been purified by FPLC ion exchange chromatography. The various proteins have been characterized by fluorescence spectroscopy, combined with fluorescence quenching studies, using acrylamide, caesium chloride and potassium iodide as tryptophan quenchers. The results show that the tryptophyl side chains of dodecameric Hc are deeply buried in hydrophobic regions of the hemocyanin aggregates and the quenching efficiency values for the native Hc in comparison with those from the constituent subunits are two to four times less. The conformational stabilities of the native dodecameric aggregate and its isolated structural subunits towards various denaturants (pH, temperature, guanidinium hydrochloride) indicate that the quaternary structure is stabilized by hydrophilic and polar forces, whereby, both, the oxy- and apo-forms of the protein have been considered. The critical temperatures for the structural subunits, Tc, determined by fluorescence spectroscopy, are in the region of 50-60°C, coinciding with the melting temperatures, Tm, determined by CD spectroscopy. The free energy of stabilization in water, Δ GDH 2O , toward guanidinium hydrochloride is about two times higher for the dodecamer as compared to the isolated subunits. These studies reveal that oligomerization between functional subunits has a stabilizing effect on the whole molecule and differences in the primary structures result in different stabilities of the subunits.

  13. Spectroscopic, thermal and structural studies on manganous malate crystals

    SciTech Connect

    Thomas, J. Lincy, A. Mahalakshmi, V.; Saban, K. V.

    2013-01-15

    Prismatic crystals of manganous malate have been prepared by controlled ionic diffusion in hydrosilica gel. The structure was elucidated using single crystal X-ray diffraction. The crystals are orthorhombic with space group Pbca. Vibrations of the functional groups were identified by the FTIR spectrum. Thermogravimetric and differential thermal analyses (TG-DTA) were carried out to explore the thermal decomposition pattern of the material. Structural information derived from FTIR and TG-DTA studies is in conformity with the single crystal XRD data.

  14. ADVANCED SOLIDS NMR STUDIES OF COAL STRUCTURE AND CHEMISTRY

    SciTech Connect

    1997-09-01

    This report covers the progress made on the title project for the project period. The study of coal chemical structure is a vital component of research efforts to develop better chemical utilization of coals, and for furthering our basic understanding of coal geochemistry. In this grant we are addressing several structural questions pertaining to coals with advances in state of the art solids NMR methods. The main activity during this granting period was a completion of a detailed comparative analysis of the suite of spectral editing techniques developed in our laboratory for this purpose. The appended report is a manuscript being submitted to the Journal of Magnetic Resonance on this subject.

  15. Studies of N* Structure from the CLAS Meson Electroproduction Data

    SciTech Connect

    Mokeev, Viktor I.; Aznauryan, Inna G.

    2014-01-01

    The transition {gamma}{sub v}pN amplitudes (electrocouplings) for prominent excited nucleon states obtained in a wide area of photon virtualities offer valuable information for the exploration of the N structure at different distances and allow us to access the complex dynamics of non-perturbative strong interaction. The current status in the studies of {gamma}{sub v}pN electrocouplings from the data on exclusive meson electroproduction off protons measured with the CLAS detector at Jefferson Lab is presented. The impact of these results on exploration of the N structure is discussed.

  16. ADVANCED SOLIDS NMR STUDIES OF COAL STRUCTURE AND CHEMISTRY

    SciTech Connect

    1998-03-01

    This report covers the progress made on the title project for the project period. The study of coal chemical structure is a vital component of research efforts to develop better chemical utilization of coals, and for furthering our basic understanding of coal geochemistry. In this grant we are addressing several structural questions pertaining to coals with advances in state of the art solids NMR methods. The main activity during this granting period was a detailed comparative analysis of the suite of spectral editing results obtained on the Argonne coals. We have extended our fitting procedure to include carbons of all types in the analysis.

  17. Capturing splicing complexes to study structure and mechanism.

    PubMed

    Jurica, Melissa S; Moore, Melissa J

    2002-11-01

    At its most basic level, pre-mRNA splicing can be described as two coordinated nuclease reactions that cleave an intron at either end and result in ligation of the flanking exons. The fact that these reactions are catalyzed by a approximately 3-MDa behemoth of protein and RNA (the spliceosome) challenges most biochemical and structural approaches currently used to characterize lesser-sized enzymes. In addition to this molecular complexity, the highly dynamic nature of splicing complexes provides additional hurdles for mechanistic studies or three-dimensional structure determination. Thus, the methods used to study the spliceosome often probe individual properties of the machine, but no complete, high-resolution picture of splicing catalysis has yet emerged. To facilitate biochemical and structural studies of native splicing complexes, we recently described purification of the catalytic form of the spliceosome (known as C complex). This native complex is suitable for electron microscopic structure determination by single-particle methods. In this paper, we describe the purification in detail and discuss additional methods for trapping and analyzing other splicing complexes. PMID:12431437

  18. Lunar Lander Structural Design Studies at NASA Langley

    NASA Technical Reports Server (NTRS)

    Wu, K. Chauncey; Antol, Jeffrey; Watson, Judith J.; Flick, John J.; Saucillo, Rudolph J.; Mazanek, Daniel D.; North, David D.

    2007-01-01

    The National Aeronautics and Space Administration is currently developing mission architectures, vehicle concepts and flight hardware to support the planned human return to the Moon. During Phase II of the 2006 Lunar Lander Preparatory Study, a team from the Langley Research Center was tasked with developing and refining two proposed Lander concepts. The Descent-Assisted, Split Habitat Lander concept uses a disposable braking stage to perform the lunar orbit insertion maneuver and most of the descent from lunar orbit to the surface. The second concept, the Cargo Star Horizontal Lander, carries ascent loads along its longitudinal axis, and is then rotated in flight so that its main engines (mounted perpendicular to the vehicle longitudinal axis) are correctly oriented for lunar orbit insertion and a horizontal landing. Both Landers have separate crew transport volumes and habitats for surface operations, and allow placement of large cargo elements very close to the lunar surface. As part of this study, lightweight, efficient structural configurations for these spacecraft were proposed and evaluated. Vehicle structural configurations were first developed, and preliminary structural sizing was then performed using finite element-based methods. Results of selected structural design and trade studies performed during this activity are presented and discussed.

  19. Study of coal structure using secondary ion mass spectrometry

    SciTech Connect

    Tingey, G.L.; Lytle, J.M.; Baer, D.R.; Thomas, M.T.

    1980-12-01

    Secondary-ion Mass Spectrometry (SIMS) is examined as a tool for studying the chemical structure of coal. SIMS has potential for analysis of coal because of the following characteristics: sensitivity to chemical structure; high sensitivity to all masses; application to solids; excellent depth resolution; and reasonable spatial resolution. SIMS spectra of solid coals show differences with respect to coal rank, the spectra of high rank coal being similar to that of graphite, and the spectra of low rank coal being similar to that of wood. Some functional group analysis is also possible using SIMS. Low rank coals show a larger peak at 15 amu indicating more methyl groups than found in the higher rank coals. Fragments with two and three carbon atoms have also been examined; much larger fragments are undoubtedly present but were not evaluated in this study. Examination of these groups, which are expected to contain valuable information on coal structure, is planned for future work. It has been observed that mineral atoms present in the coal have large secondary ion yields which complicate the interpretation of the spectra. Studies on mineral-free coals and model compounds are therefore recommended to facilitate determination of organic coal structure. In addition, mass spectrometry with much greater mass resolution will aid in distinguishing between various ion species.

  20. Structural and Other Studies of Langmuir-Blodgett Films.

    NASA Astrophysics Data System (ADS)

    Prakash, Maneesha

    Certain organic materials comprised of ampiphilic molecules will spread on the surface of water to form monolayer films known as Langmuir films. These films can be transferred to solid substrates by dipping the substrates in and out of the water. The films transfer to the substrates monolayer by monolayer and the resulting built-up films are known as Langmuir-Blodgett films. Langmuir-Blodgett films are very regular, with the planes aligned parallel to a high degree. This technique has potential for building structures that may exhibit unusual mechanical, optical, magnetic or electronic properties. Because the proposed uses of Langmuir-Blodgett films depend in a fundamental way on their structure, structural studies of Langmuir-Blodgett films are of great relevance. We have made Langmuir and Langmuir-Blodgett films of simple materials for the purpose of x-ray diffraction characterization. We have looked for differences between the structure of the materials in bulk form as compared with the structure in Langmuir -Blodgett film form. We have studied the in-plane structure of films of the lead salts of various fatty acids using both an external reflection geometry for samples made on glass slide substrates, and a transmission geometry for samples made on thin single crystal mica substrates. Information concerning the in-plane structure and correlations between the layers has been obtained. For the samples made on single crystal mica substrates, epitaxial growth has been observed, whereas on glass substrates the samples have been found to be powders in the plane. An anomalous intensity pattern has been observed for the in-plane and out-of-the -plane peaks. We have proposed a positioning of the hydrocarbon chans that nicely explains the data. We have investigated the conditions for transfer of films on the lipid dipalmitoylphosphatidylcholine, a primary consituent of cell membranes. We have succeeded in forming Langmuir-Blodgett films of this material by the addition of

  1. High-pressure structural study of MnF2

    NASA Astrophysics Data System (ADS)

    Stavrou, Elissaios; Yao, Yansun; Goncharov, Alexander F.; Konôpková, Zuzana; Raptis, Constantine

    2016-02-01

    Manganese fluoride (MnF2) with the tetragonal rutile-type structure has been studied using a synchrotron angle-dispersive powder x-ray diffraction and Raman spectroscopy in a diamond anvil cell up to 60 GPa at room temperature combined with first-principles density functional calculations. The experimental data reveal two pressure-induced structural phase transitions with the following sequence: rutile → SrI2 type (3 GPa)→ α -PbCl2 type (13 GPa). Complete structural information, including interatomic distances, has been determined in the case of MnF2 including the exact structure of the debated first high-pressure phase. First-principles density functional calculations confirm this phase transition sequence, and the two calculated transition pressures are in excellent agreement with the experiment. Lattice dynamics calculations also reproduce the experimental Raman spectra measured for the ambient and high-pressure phases. The results are discussed in line with the possible practical use of rutile-type fluorides in general and specifically MnF2 as a model compound to reveal the HP structural behavior of rutile-type SiO2 (Stishovite).

  2. Electronic Structure Studies of Amorphous Hydrogenated Boron Carbide

    NASA Astrophysics Data System (ADS)

    Sky Driver, M.; Sandstrom, Joseph; Boyko, Teak; Moewes, Alexander; Caruso, Anthony

    2010-03-01

    Boron carbide is a technologically relevant material with importance in voltaic transduction. However, the local physical, chemical and electronic structure of low temperature deposited thin films of amorphous boron carbide is far from understood, hindering its progress in application. X-ray absorption and emission spectroscopies (XAS/XES) were applied to thin films of B4C and B5C:Hx to study the near Fermi edge structure; the films were prepared by RF magnetron sputtering and plasma enhanced chemical vapor deposition (PECVD) and were thermally treated after deposition from 400 to 800 C. XES spectra indicate a physical structure transition from amorphous to nanocrystalline at 700 C, a much lower temperature than expected from traditional physical vapor deposition or flash annealing temperatures reported. These structural differences are of significant interest to transport measurements and will be discussed as a correlation. Further, x-ray and ultraviolet photoemission were also collected as a compliment to XES/XAS and will be discussed in the context of understanding the local intra vs. intermolecular electronic structure of these boron-rich molecular based solids.

  3. High throughput parametric studies of the structure of complex nanomaterials

    NASA Astrophysics Data System (ADS)

    Tian, Peng

    The structure of nanoscale materials is difficult to study because crystallography, the gold-standard for structure studies, no longer works at the nanoscale. New tools are needed to study nanostructure. Furthermore, it is important to study the evolution of nanostructure of complex nanostructured materials as a function of various parameters such as temperature or other environmental variables. These are called parametric studies because an environmental parameter is being varied. This means that the new tools for studying nanostructure also need to be extended to work quickly and on large numbers of datasets. This thesis describes the development of new tools for high throughput studies of complex and nanostructured materials, and their application to study the structural evolution of bulk, and nanoparticles of, MnAs as a function of temperature. The tool for high throughput analysis of the bulk material was developed as part of this PhD thesis work and is called SrRietveld. A large part of making a new tool is to validate it and we did this for SrRietveld by carrying out a high-throughput study of uncertainties coming from the program using different ways of estimating the uncertainty. This tool was applied to study structural changes in MnAs as a function of temperature. We were also interested in studying different MnAs nanoparticles fabricated through different methods because of their applications in information storage. PDFgui, an existing tool for analyzing nanoparticles using Pair distribution function (PDF) refinement, was used in these cases. Comparing the results from the analysis by SrRietveld and PDFgui, we got more comprehensive structure information about MnAs. The layout of the thesis is as follows. First, the background knowledge about material structures is given. The conventional crystallographic analysis is introduced in both theoretical and practical ways. For high throughput study, the next-generation Rietveld analysis program: Sr

  4. Structural design feasibility study of Space Station long spacer truss

    NASA Technical Reports Server (NTRS)

    Armand, Sasan C.; Funk, Gregory P.; Dohogne, Caroline A.

    1994-01-01

    The structural design and configuration feasibility of the long spacer truss assembly that will be used as part of the Space Station Freedom is the focus of this study. The structural analysis discussed herein is derived from the transient loading events presented in the Space Transportation System Interface Control Document (STS ICD). The transient loading events are liftoff, landing, and emergency landing loads. Quasi-static loading events were neglected in this study since the magnitude of the quasi-static acceleration factors is lower than that of the transient acceleration factors. Structural analysis of the proposed configuration of the long spacer truss with four longerons indicated that negative safety margins are possible. As a result, configuration changes were proposed. The primary configuration change suggested was to increase the number of truss longerons to six. The six-longeron truss appears to be a more promising structure than the four-longeron truss because it offers a positive margin of safety and more volume in its second bay (BAY2). This additional volume can be used for resupply of some of the orbital replacement units (such as a battery box). Note that the design effort on the long spacer truss has not fully begun and that calculations and reports of the negative safety margins are, to date, based on concept only.

  5. NMR studies of structure and dynamics in fruit cuticle polyesters.

    PubMed

    Stark, R E; Yan, B; Ray, A K; Chen, Z; Fang, X; Garbow, J R

    2000-05-01

    Cutin and suberin are support polymers involved in waterproofing the leaves and fruits of higher plants, regulating the flow of nutrients among various plant organs, and minimizing the deleterious impact of microbial pathogens. Despite the complexity and intractable nature of these plant biopolyesters, their molecular structure and development are amenable to study by suitable solid-state and solution-state NMR techniques. Interactions of tomato cutin with water were examined by solid-state 2H and 13C NMR, showing that water films enhance rapid segmental motions of the acyl chains and are associated with a fivefold increase in surface elasticity upon cutin hydration. The suberization of wounded potato tissues was studied by solid-state 13C NMR, revealing the likely phenylpropanoid structures that permit dense cross-linking of the suberin structure and their proximity to the cell-wall polysaccharides. Finally, two new approaches were developed to elucidate the molecular structures of these biopolymers: partial depolymerization followed by spectroscopic analysis of the soluble oligomers; and swelling of the intact materials followed by magic-angle spinning (MAS) NMR analysis. PMID:10811427

  6. Structural design feasibility study of Space Station long spacer truss

    NASA Astrophysics Data System (ADS)

    Armand, Sasan C.; Funk, Gregory P.; Dohogne, Caroline A.

    1994-02-01

    The structural design and configuration feasibility of the long spacer truss assembly that will be used as part of the Space Station Freedom is the focus of this study. The structural analysis discussed herein is derived from the transient loading events presented in the Space Transportation System Interface Control Document (STS ICD). The transient loading events are liftoff, landing, and emergency landing loads. Quasi-static loading events were neglected in this study since the magnitude of the quasi-static acceleration factors is lower than that of the transient acceleration factors. Structural analysis of the proposed configuration of the long spacer truss with four longerons indicated that negative safety margins are possible. As a result, configuration changes were proposed. The primary configuration change suggested was to increase the number of truss longerons to six. The six-longeron truss appears to be a more promising structure than the four-longeron truss because it offers a positive margin of safety and more volume in its second bay (BAY2). This additional volume can be used for resupply of some of the orbital replacement units (such as a battery box). Note that the design effort on the long spacer truss has not fully begun and that calculations and reports of the negative safety margins are, to date, based on concept only.

  7. Retrospective study on structural neuroimaging in first-episode psychosis

    PubMed Central

    Silva-dos-Santos, Amilcar; Talina, Miguel Cotrim

    2016-01-01

    Background. No consensus between guidelines exists regarding neuroimaging in first-episode psychosis. The purpose of this study is to assess anomalies found in structural neuroimaging exams (brain computed tomography (CT) and magnetic resonance imaging (MRI)) in the initial medical work-up of patients presenting first-episode psychosis. Methods. The study subjects were 32 patients aged 18–48 years (mean age: 29.6 years), consecutively admitted with first-episode psychosis diagnosis. Socio-demographic and clinical data and neuroimaging exams (CT and MRI) were retrospectively studied. Diagnostic assessments were made using the Operational Criteria Checklist +. Neuroimaging images (CT and MRI) and respective reports were analysed by an experienced consultant psychiatrist. Results. None of the patients had abnormalities in neuroimaging exams responsible for psychotic symptoms. Thirty-seven percent of patients had incidental brain findings not causally related to the psychosis (brain atrophy, arachnoid cyst, asymmetric lateral ventricles, dilated lateral ventricles, plagiocephaly and falx cerebri calcification). No further medical referral was needed for any of these patients. No significant differences regarding gender, age, diagnosis, duration of untreated psychosis, in-stay and cannabis use were found between patients who had neuroimaging abnormalities versus those without. Discussion. This study suggests that structural neuroimaging exams reveal scarce abnormalities in young patients with first-episode psychosis. Structural neuroimaging is especially useful in first-episode psychosis patients with neurological symptoms, atypical clinical picture and old age. PMID:27257547

  8. Retrospective study on structural neuroimaging in first-episode psychosis.

    PubMed

    Coentre, Ricardo; Silva-Dos-Santos, Amilcar; Talina, Miguel Cotrim

    2016-01-01

    Background. No consensus between guidelines exists regarding neuroimaging in first-episode psychosis. The purpose of this study is to assess anomalies found in structural neuroimaging exams (brain computed tomography (CT) and magnetic resonance imaging (MRI)) in the initial medical work-up of patients presenting first-episode psychosis. Methods. The study subjects were 32 patients aged 18-48 years (mean age: 29.6 years), consecutively admitted with first-episode psychosis diagnosis. Socio-demographic and clinical data and neuroimaging exams (CT and MRI) were retrospectively studied. Diagnostic assessments were made using the Operational Criteria Checklist +. Neuroimaging images (CT and MRI) and respective reports were analysed by an experienced consultant psychiatrist. Results. None of the patients had abnormalities in neuroimaging exams responsible for psychotic symptoms. Thirty-seven percent of patients had incidental brain findings not causally related to the psychosis (brain atrophy, arachnoid cyst, asymmetric lateral ventricles, dilated lateral ventricles, plagiocephaly and falx cerebri calcification). No further medical referral was needed for any of these patients. No significant differences regarding gender, age, diagnosis, duration of untreated psychosis, in-stay and cannabis use were found between patients who had neuroimaging abnormalities versus those without. Discussion. This study suggests that structural neuroimaging exams reveal scarce abnormalities in young patients with first-episode psychosis. Structural neuroimaging is especially useful in first-episode psychosis patients with neurological symptoms, atypical clinical picture and old age. PMID:27257547

  9. Numerical studies of multipactor in dielectric-loaded accelerator structures

    NASA Astrophysics Data System (ADS)

    Sinitsyn, Oleksandr; Nusinovich, Gregory; Antonsen, Thomas

    2009-11-01

    Multipactor (MP) is known as the avalanche growth of the number of secondary electrons emitted from a solid surface exposed to an rf electric field under vacuum conditions. MP may occur in various microwave and rf systems such as microwave tubes, rf windows and launchers, accelerating structures, and rf satellite payloads. In this work we present results of MP analysis in dielectric-loaded accelerator (DLA) structures. The starting point of our work was experimental and theoretical studies of DLA structures jointly done by Argonne National Laboratory and Naval Research Laboratory (J. G. Power et al., Phys. Rev. Lett. 92, 164801 (2004); J. G. Power et al., AIP Conf. Proc. 877, 362 (2006)). In the theoretical model developed during those studies the space-charge field due to the total number of particles is taken into account as a parameter. We perform our studies using a self-consistent approach with the help of time-dependent two-dimensional code developed at the University of Maryland (O. V. Sinitsyn et al., Phys. Plasmas 16, 073102 (2009)). Results include analysis of MP evolution at an early stage, detailed studies of individual electron trajectories, analysis of MP onset time under various conditions and comparison of some results with the experimental data.

  10. Sensitivity study on durability variables of marine concrete structures

    NASA Astrophysics Data System (ADS)

    Zhou, Xin'gang; Li, Kefei

    2013-06-01

    In order to study the influence of parameters on durability of marine concrete structures, the parameter's sensitivity analysis was studied in this paper. With the Fick's 2nd law of diffusion and the deterministic sensitivity analysis method (DSA), the sensitivity factors of apparent surface chloride content, apparent chloride diffusion coefficient and its time dependent attenuation factor were analyzed. The results of the analysis show that the impact of design variables on concrete durability was different. The values of sensitivity factor of chloride diffusion coefficient and its time dependent attenuation factor were higher than others. Relative less error in chloride diffusion coefficient and its time dependent attenuation coefficient induces a bigger error in concrete durability design and life prediction. According to probability sensitivity analysis (PSA), the influence of mean value and variance of concrete durability design variables on the durability failure probability was studied. The results of the study provide quantitative measures of the importance of concrete durability design and life prediction variables. It was concluded that the chloride diffusion coefficient and its time dependent attenuation factor have more influence on the reliability of marine concrete structural durability. In durability design and life prediction of marine concrete structures, it was very important to reduce the measure and statistic error of durability design variables.

  11. Study of Daedalus Interstellar Spacecraft Reaction Chamber and Thrust Structure

    NASA Astrophysics Data System (ADS)

    Reddy, S. K.; Benaroya, H.

    Project Daedalus was the 1978 trade study that proved the feasibility of space travel utilizing fusion-based propulsion (Inertial Confinement Fusion). This paper analyzes some of the key structural aspects of the Daedalus spacecraft, in particular, the reaction chamber and thrust structure that is integral to the Daedalus spacecraft, which supports the loads resulting from the fusion reactions. First, the reaction chamber is studied computationally in terms of static loading and vibrational characteristics utilizing the finite element method. Next, a proposed bracing system is integrated into the reaction chamber and the effects are studied. Lastly, the field coils with their supporting truss structure are added to the assembly. Concepts are introduced for actuators and course-correction mechanisms that ensure the spacecraft maintains the required trajectory to rendezvous with the target system. Present-day materials and manufacturing considerations are explored based on the assumptions made in the Daedalus study. Testing, qualification, and assembly of the spacecraft are also discussed. This paper is a summary of the first author's Master's Thesis at Rutgers University.

  12. The study of virus structure and function: a personal history

    NASA Astrophysics Data System (ADS)

    Rossmann, Michael G.

    2014-09-01

    I describe my gradually evolving role as a scientist from my birth in Frankfurt (Germany) to my education in the UK, my post-doc years and my experiences as an independent investigator at Purdue University1. I discuss the significance of my post-doctoral work in Minnesota where I had my first encounter with an electronic computer and subsequently in Cambridge where I participated in the first structure determination of proteins. After six years back in England my family moved to Indiana (USA) where my home remains to this day. At Purdue University I first studied the structure of enzymes and in the process I discovered the organization and slow evolution of protein domains, each with a specific function. With this success I started what had been on my mind already for a long time, namely the structural analysis of viruses. Initially we studied plant viruses but then switched to small RNA animal viruses, discovering that some plant and animal RNA viruses have closely similar structures and therefore presumably had a common evolutionary origin. Next I became interested in somewhat larger viruses that had lipid membrane envelopes. In turn that has led to the study of very large dsDNA viruses as big as small bacteria as well as studies of bacterial viruses that require complex molecular motors for different parts of their life cycle. While developing crystallographic techniques for the study of viruses it has become progressively more apparent that electron microscopy is an important new tool that is likely to eclipse x-ray crystallography in the next decade.

  13. Local structure studies of materials using pair distribution function analysis

    NASA Astrophysics Data System (ADS)

    Peterson, Joseph W.

    A collection of pair distribution function studies on various materials is presented in this dissertation. In each case, local structure information of interest pushes the current limits of what these studies can accomplish. The goal is to provide insight into the individual material behaviors as well as to investigate ways to expand the current limits of PDF analysis. Where possible, I provide a framework for how PDF analysis might be applied to a wider set of material phenomena. Throughout the dissertation, I discuss 0 the capabilities of the PDF method to provide information pertaining to a material's structure and properties, ii) current limitations in the conventional approach to PDF analysis, iii) possible solutions to overcome certain limitations in PDF analysis, and iv) suggestions for future work to expand and improve the capabilities PDF analysis.

  14. Structure-Property Study of Piezoelectricity in Polyimides

    NASA Technical Reports Server (NTRS)

    Ounaies, Zoubeida; Park, Cheol; Harrison, Joycelyn S.; Smith, Joseph G.; Hinkley, Jeffrey

    1999-01-01

    High performance piezoelectric polymers are of interest to NASA as they may be useful for a variety of sensor applications. Over the past few years research on piezoelectric polymers has led to the development of promising high temperature piezoelectric responses in some novel polyimides. In this study, a series of polyimides have been studied with systematic variations in the diamine monomers that comprise the polyimide while holding the dianhydride constant. The effect of structural changes, including variations in the nature and concentration of dipolar groups, on the remanent polarization and piezoelectric coefficient is examined. Fundamental structure-piezoelectric property insight will enable the molecular design of polymers possessing distinct improvements over state-of-the-art piezoelectric polymers including enhanced polarization, polarization stability at elevated temperatures, and improved processability.

  15. Conceptural Study of Gyroscopic Damping Systems for Structural Indentification

    NASA Astrophysics Data System (ADS)

    Furuya, H.; Senba, A.

    2002-01-01

    System identification of the adaptive gyroscopic damper system (AGDS) is treated in this paper. The adaptive gyroscopic damper system was proposed as the extension of the conventional gyroscopic damper under the concept of intelligent adaptive structure systems [1]. The conventional gyroscopic damper has passive characteristics similar to a tuned mass damper (TMD). Because the conventional gyroscopic damper has one natural frequency, several applications to the ground structures have been studied to suppress the fundamental vibration mode (e.g. [2]). On the other hand, as the AGDS has a property of adjusting the natural frequency of the gimbal to that of the structural system by controlling the moment of inertia around its gimbal axis, the performance for suppressing the vibration of one-DOF system was improved. In addition, by extending this property, suppression of multiple modes vibration by quasi-static control for the AGDS was demonstrated [3]. To realize the high performance for suppressing the structural vibration, the identification of characteristics of the structural system with AGDS is significant, because the adaptability of the AGDS to the natural frequency of the system reflects to the performance. By using a capability of AGDS as changing its moment of inertia around its gimbals axis by controlling appendage mass, the system identification is also possible. A sensitivity analysis for the change of the response amplitude and the natural frequency with modal parameters is applied to the method. The errors included in the identification results of modal parameters for cantilevered beam model is examined. The numerical demonstrations were performed to investigate the identification errors of system parameters by the response amplitude and the natural frequency with modal parameters, respectively. The results show that the technique used in the study can identify the structural system and the identification errors occur for near the natural frequency of

  16. ADVANCED SOLIDS NMR STUDIES OF COAL STRUCTURE AND CHEMISTRY

    SciTech Connect

    1997-03-01

    This report covers the progress made on the title project for the project period. The study of coal chemical structure is a vital component of research efforts to develop better chemical utilization of coals, and for furthering our basic understanding of coal geochemistry. In this grant we are addressing several structural questions pertaining to coals with advances in state of the art solids NMR methods. Our goals are twofold. First, we are interested in developing new methods that will enable us to measure important structural parameters in whole coals not directly accessible by other techniques. In parallel with these efforts we will apply these NMR methods in a study of the chemical differences between gas-sourcing and oil-sourcing coals. The NMR methods work will specifically focus on determination of the number and types of methylene groups, determination of the number and types of methane groups, identification of carbons adjacent to nitrogen and sites with exchangeable protons, and methods to more finely characterize the distribution of hydrogen in coals. The motivation for investigating these specific structural features of coals arises from their relevance to the chemical reactivity of coals, and their suitability for possible correlations with the oil sourcing potential of some types of coals. The coals to be studied and contrasted include oil-prone coals from Australia and Indonesia, those comprising the Argonne Premium Coal Sample bank, and other relevant samples. In this report period we have focused our work on 1 segment of the program. Our last report outlined progress in using our NMR editing methods with higher field operation where higher magic angle spinning rates are required. Significant difficulties were identified, and these have been the main subject of study during the most recent granting period.

  17. Molecular-dynamics study of structure II hydrogen clathrates.

    PubMed

    Alavi, Saman; Ripmeester, J A; Klug, D D

    2005-07-01

    Molecular-dynamics simulations are used to study the stability of structure II hydrogen clathrates with different H2 guest occupancies. Simulations are done at pressures of 2.5 kbars and 1.013 bars and for temperatures ranging from 100 to 250 K. For a structure II unit cell with 136 water molecules, H2 guest molecule occupancies of 0-64 are studied with uniform occupancies among each type of cage. The simulations show that at 100 K and 2.5 kbars, the most stable configurations have single occupancy in the small cages and quadruple occupancy in the large cages. The optimum occupancy for the large cages decreases as the temperature is raised. Double occupancy in the small cages increases the energy of the structures and causes tetragonal distortion in the unit cell. The spatial distribution of the hydrogen guest molecules in the cages is determined by studying the guest-water and guest-guest radial distribution functions at various temperatures. PMID:16050759

  18. Synthesis, base pairing and structure studies of geranylated RNA.

    PubMed

    Wang, Rui; Vangaveti, Sweta; Ranganathan, Srivathsan V; Basanta-Sanchez, Maria; Haruehanroengra, Phensinee; Chen, Alan; Sheng, Jia

    2016-07-27

    Natural RNAs utilize extensive chemical modifications to diversify their structures and functions. 2-Thiouridine geranylation is a special hydrophobic tRNA modification that has been discovered very recently in several bacteria, such as Escherichia coli, Enterobacter aerogenes, Pseudomonas aeruginosa and Salmonella Typhimurium The geranylated residues are located in the first anticodon position of tRNAs specific for lysine, glutamine and glutamic acid. This big hydrophobic terpene functional group affects the codon recognition patterns and reduces frameshifting errors during translation. We aimed to systematically study the structure, function and biosynthesis mechanism of this geranylation pathway, as well as answer the question of why nature uses such a hydrophobic modification in hydrophilic RNA systems. Recently, we have synthesized the deoxy-analog of S-geranyluridine and showed the geranylated T-G pair is much stronger than the geranylated T-A pair and other mismatched pairs in the B-form DNA duplex context, which is consistent with the observation that the geranylated tRNA(Glu) UUC recognizes GAG more efficiently than GAA. In this manuscript we report the synthesis and base pairing specificity studies of geranylated RNA oligos. We also report extensive molecular simulation studies to explore the structural features of the geranyl group in the context of A-form RNA and its effect on codon-anticodon interaction during ribosome binding. PMID:27307604

  19. Micromagnetic studies of three-dimensional pyramidal shell structures

    NASA Astrophysics Data System (ADS)

    Knittel, A.; Franchin, M.; Fischbacher, T.; Nasirpouri, F.; Bending, S. J.; Fangohr, H.

    2010-11-01

    We present a systematic numerical analysis of the magnetic properties of pyramidal-shaped core-shell structures in a size range below 400 nm. These are three-dimensional structures consisting of a ferromagnetic shell which is grown on top of a non-magnetic core. The standard micromagnetic model without the magnetocrystalline anisotropy term is used to describe the properties of the shell. We vary the thickness of the shell between the limiting cases of an ultra-thin shell and a conventional pyramid and delineate different stable magnetic configurations. We find different kinds of single-domain states, which predominantly occur at smaller system sizes. In analogy to equivalent states in thin square films we term these onion, flower, C and S states. At larger system sizes, we also observe two types of vortex states, which we refer to as symmetric and asymmetric vortex states. For a classification of the observed states, we derive a phase diagram that specifies the magnetic ground state as a function of structure size and shell thickness. The transitions between different ground states can be understood qualitatively. We address the issue of metastability by investigating the stability of all occurring configurations for different shell thicknesses. For selected geometries and directions hysteresis measurements are analysed and discussed. We observe that the magnetic behaviour changes distinctively in the limit of ultra-thin shells. The study has been motivated by the recent progress made in the growth of faceted core-shell structures.

  20. Crystal structure studies on sulfur oxygenase reductase from Acidianus tengchongensis

    SciTech Connect

    Li Mei; Chen Zhiwei; Zhang Pingfeng; Pan Xiaowei; Jiang Chengying; An Xiaomin; Liu Shuangjiang; Chang Wenrui

    2008-05-09

    Sulfur oxygenase reductase (SOR) simultaneously catalyzes oxidation and reduction of elemental sulfur to produce sulfite, thiosulfate, and sulfide in the presence of molecular oxygen. In this study, crystal structures of wild type and mutants of SOR from Acidianus tengchongensis (SOR-AT) in two different crystal forms were determined and it was observed that 24 identical SOR monomers form a hollow sphere. Within the icosatetramer sphere, the tetramer and trimer channels were proposed as the paths for the substrate and products, respectively. Moreover, a comparison of SOR-AT with SOR-AA (SOR from Acidianus ambivalens) structures showed that significant differences existed at the active site. Firstly, Cys31 is not persulfurated in SOR-AT structures. Secondly, the iron atom is five-coordinated rather than six-coordinated, since one of the water molecules ligated to the iron atom in the SOR-AA structure is lost. Consequently, the binding sites of substrates and a hypothetical catalytic process of SOR were proposed.

  1. Antimicrobial profile of some novel keto esters: Synthesis, crystal structures and structure-activity relationship studies.

    PubMed

    Khan, Imtiaz; Saeed, Aamer; Arshad, Mohammad Ifzan; White, Jonathan Michael

    2016-01-01

    Rapid increase in bacterial resistance has become a major public concern by escalating alongside a lack of development of new anti-infective drugs. Novel remedies in the battle against multidrug-resistant bacterial strains are urgently needed. So, in this context, the present work is towards the investigation of antimicrobial efficacy of some novel keto ester derivatives, which are prepared by the condensation of substituted benzoic acids with various substituted phenacyl bromides in dimethylformamide at room temperature using triethylamine as a catalyst. The structural build-up of the target compounds was accomplished by spectroscopic techniques including FTIR, (1)H and (13)C NMR spectroscopy and mass spectrometry. The purity of the synthesized compounds was ascertained by elemental analysis. The molecular structures of compounds (4b) and (4l) were established by X-ray crystallographic analysis. The prepared analogues were evaluated for their antimicrobial activity against Gram-positive (Staphylococcus aureus, Micrococcus leuteus) and Gram-negative (Pseudomonas picketti, Salmonella setuball) bacteria and two fungal pathogenic strains (Aspergillus niger, Aspergillus flavus), respectively. Among the screened derivatives, several compounds were found to possess significant activity but (4b) and (4l) turned out to be lead molecules with remarkable antimicrobial efficacy. The structure-activity relationship analysis of this study also revealed that structural modifications on the basic skeleton affected the antimicrobial activity of the synthesized compounds. PMID:26826838

  2. Structural Design Feasibility Study for the Global Climate Experiment

    SciTech Connect

    Lewin,K.F.; Nagy, J.

    2008-12-01

    Neon, Inc. is proposing to establish a Global Change Experiment (GCE) Facility to increase our understanding of how ecological systems differ in their vulnerability to changes in climate and other relevant global change drivers, as well as provide the mechanistic basis for forecasting ecological change in the future. The experimental design was initially envisioned to consist of two complementary components; (A) a multi-factor experiment manipulating CO{sub 2}, temperature and water availability and (B) a water balance experiment. As the design analysis and cost estimates progressed, it became clear that (1) the technical difficulties of obtaining tight temperature control and maintaining elevated atmospheric carbon dioxide levels within an enclosure were greater than had been expected and (2) the envisioned study would not fit into the expected budget envelope if this was done in a partially or completely enclosed structure. After discussions between NEON management, the GCE science team, and Keith Lewin, NEON, Inc. requested Keith Lewin to expand the scope of this design study to include open-field exposure systems. In order to develop the GCE design to the point where it can be presented within a proposal for funding, a feasibility study of climate manipulation structures must be conducted to determine design approaches and rough cost estimates, and to identify advantages and disadvantages of these approaches including the associated experimental artifacts. NEON, Inc requested this design study in order to develop concepts for the climate manipulation structures to support the NEON Global Climate Experiment. This study summarizes the design concepts considered for constructing and operating the GCE Facility and their associated construction, maintenance and operations costs. Comparisons and comments about experimental artifacts, construction challenges and operational uncertainties are provided to assist in selecting the final facility design. The overall goal

  3. Matching Strategies for Genetic Association Studies in Structured Populations

    PubMed Central

    Hinds, David A.; Stokowski, Renee P.; Patil, Nila; Konvicka, Karel; Kershenobich, David; Cox, David R.; Ballinger, Dennis G.

    2004-01-01

    Association studies in populations that are genetically heterogeneous can yield large numbers of spurious associations if population subgroups are unequally represented among cases and controls. This problem is particularly acute for studies involving pooled genotyping of very large numbers of single-nucleotide–polymorphism (SNP) markers, because most methods for analysis of association in structured populations require individual genotyping data. In this study, we present several strategies for matching case and control pools to have similar genetic compositions, based on ancestry information inferred from genotype data for ∼300 SNPs tiled on an oligonucleotide-based genotyping array. We also discuss methods for measuring the impact of population stratification on an association study. Results for an admixed population and a phenotype strongly confounded with ancestry show that these simple matching strategies can effectively mitigate the impact of population stratification. PMID:14740319

  4. Algorithmic study on systolic array structures. Master's thesis

    SciTech Connect

    Souza, L.J.

    1985-06-01

    Computation bound problems impose a severe burden on the CPU. In order to speed up computation, specific problems that are identified as the main burden can be done using parallel processing. In this way, the time consuming tasks can be executed on specially tailored hardware. This hardware is designed to implement an algorithm-oriented parallel-processing structure that works more efficiently than the CPU for these specific tasks. This thesis is a study of the mapping of the algorithms onto a kind of structure called systolic array. The development and utilization of a software tool designed to assist on such analysis is presented here. This tool, named Systolic Array Graphics Simulator (SYSGRAS), has the capability to represent any type of systolic array, no matter how complex the cells and structure are. Because of the capability of SYSGRAS, an interactive computer program simulator, the study of systolic arrays is simplified. The complexity of the time-space relationships is analyzed with the help of some color-graphics techniques. The visualization of the data interaction is thus enhanced and the user is alleviated from the burden of keeping track of partial results and can dedicate attention to the processing algorithm.

  5. Electronic Structure Studies of Silicon Carbide Anionic Nanoclusters

    NASA Astrophysics Data System (ADS)

    Pradhan, Prachi

    2005-03-01

    As a continuation of our studies on the high stabilities and electronic structure properties of Si8C2 to Si14C2 clusters and Si60Cn (n=3-6) clusters,^1 we report here ab initio studies of small SimCn^- (1< m, n < 4) anionic clusters. The theoretical formalism used is the local density approximation (LDA) to density functional theory (DFT) and the Gaussian03 suite of programs^2 with an all electron 6-311++G** basis set has been used. Complete geometry optimizations of different possible structures have been carried out. Carbon-rich and silicon rich species show distinctly different patterns with respect to the vertical detachment energies. For carbon-rich aggregates, the VDE's show an even odd alternation, similar to that of the carbon anions. We present results on binding energies, relative energies, fragmentation energies, vertical detachment energies, vibrational frequencies, and adiabatic electron affinities^3 for the optimized clusters. Detailed comparisons with published data in the literature will also be presented. * Work supported, in part, by the Welch Foundation, Houston, Texas (Grant No. Y-1525). ^1M. N. Huda and A. K. Ray, Phys. Rev. A (R) 69, 011201 (2004); Eur. Phys. J. D 31, 63 (2004). ^2 Gaussian03, Revision A.1, M. J. Frisch et al., Gaussian Inc., Pittsburgh, PA , 2003. ^3 P. Pradhan and A. K. Ray, J. Mol. Structure (Theochem), in press.

  6. Health monitoring studies on composite structures for aerospace applications

    SciTech Connect

    James, G.; Roach, D.; Hansche, B.; Meza, R.; Robinson, N.

    1996-02-01

    This paper discusses ongoing work to develop structural health monitoring techniques for composite aerospace structures such as aircraft control surfaces, fuselage sections or repairs, and reusable launch vehicle fuel tanks. The overall project is divided into four tasks: Operational evaluation, diagnostic measurements, information condensation, and damage detection. Five composite plates were constructed to study delaminations, disbonds, and fluid retention issues as the initial step in creating an operational system. These four square feet plates were graphite-epoxy with nomex honeycomb cores. The diagnostic measurements are composed of modal tests with a scanning laser vibrometer at over 500 scan points per plate covering the frequency range up to 2000 Hz. This data has been reduced into experimental dynamics matrices using a generic, software package developed at the University of Colorado at Boulder. The continuing effort will entail performing a series of damage identification studies to detect, localize, and determine the extent of the damage. This work is providing understanding and algorithm development for a global NDE technique for composite aerospace structures.

  7. Neutron structure and mechanistic studies of diisopropyl fluorophosphatase (DFPase)

    SciTech Connect

    Chen, Julian C.-H.; Mustyakimov, Marat; Schoenborn, Benno P.; Langan, Paul; Blum, Marc-Michael

    2010-11-01

    The structure and mechanism of diisopropyl fluorophosphatase (DFPase) have been studied using a variety of methods, including isotopic labelling, X-ray crystallography and neutron crystallography. The neutron structure of DFPase, mechanistic studies and subsequent rational design efforts are described. Diisopropyl fluorophosphatase (DFPase) is a calcium-dependent phosphotriesterase that acts on a variety of highly toxic organophosphorus compounds that act as inhibitors of acetylcholinesterase. The mechanism of DFPase has been probed using a variety of methods, including isotopic labelling, which demonstrated the presence of a phosphoenzyme intermediate in the reaction mechanism. In order to further elucidate the mechanism of DFPase and to ascertain the protonation states of the residues and solvent molecules in the active site, the neutron structure of DFPase was solved at 2.2 Å resolution. The proposed nucleophile Asp229 is deprotonated, while the active-site solvent molecule W33 was identified as water and not hydroxide. These data support a mechanism involving direct nucleophilic attack by Asp229 on the substrate and rule out a mechanism involving metal-assisted water activation. These data also allowed for the re-engineering of DFPase through rational design to bind and productively orient the more toxic S{sub P} stereoisomers of the nerve agents sarin and cyclosarin, creating a modified enzyme with enhanced overall activity and significantly increased detoxification properties.

  8. Structural Basis of Protein Oxidation Resistance: A Lysozyme Study

    PubMed Central

    Girod, Marion; Enjalbert, Quentin; Brunet, Claire; Antoine, Rodolphe; Lemoine, Jérôme; Lukac, Iva; Radman, Miroslav; Krisko, Anita; Dugourd, Philippe

    2014-01-01

    Accumulation of oxidative damage in proteins correlates with aging since it can cause irreversible and progressive degeneration of almost all cellular functions. Apparently, native protein structures have evolved intrinsic resistance to oxidation since perfectly folded proteins are, by large most robust. Here we explore the structural basis of protein resistance to radiation-induced oxidation using chicken egg white lysozyme in the native and misfolded form. We study the differential resistance to oxidative damage of six different parts of native and misfolded lysozyme by a targeted tandem/mass spectrometry approach of its tryptic fragments. The decay of the amount of each lysozyme fragment with increasing radiation dose is found to be a two steps process, characterized by a double exponential evolution of their amounts: the first one can be largely attributed to oxidation of specific amino acids, while the second one corresponds to further degradation of the protein. By correlating these results to the structural parameters computed from molecular dynamics (MD) simulations, we find the protein parts with increased root-mean-square deviation (RMSD) to be more susceptible to modifications. In addition, involvement of amino acid side-chains in hydrogen bonds has a protective effect against oxidation Increased exposure to solvent of individual amino acid side chains correlates with high susceptibility to oxidative and other modifications like side chain fragmentation. Generally, while none of the structural parameters alone can account for the fate of peptides during radiation, together they provide an insight into the relationship between protein structure and susceptibility to oxidation. PMID:24999730

  9. Dual keel space station control/structures interaction study

    NASA Technical Reports Server (NTRS)

    Young, John W.; Lallman, Frederick J.; Cooper, Paul A.

    1987-01-01

    A study was made to determine the influence of truss bay size on the performance of the space station control system. The objective was to determine if any control problems existed during reboost and to assess the level of potential control/structures interaction during operation of the control moment gyros used for vertical stabilization. The models analyzed were detailed finite-element representations of the 5 meter and 9 foot growth versions of the 300 kW dual keel station. Results are presented comparing the performance of the reboost control system for both versions of the space station. Standards for comparison include flexible effects at the attitude control sensor locations and flexible contributions to pointing error at the solar collectors. Bode analysis results are presented for the attitude control system and control, structural, and damping sensitivities are examined.

  10. Structural study of yttrium substituted BiFeO3

    NASA Astrophysics Data System (ADS)

    Mejía Gómez, J. A.; Canaria, C.; Ochoa Burgos, R.; Ortiz, C. A.; Supelano, G. I.; Parra Vargas, C. A.

    2016-02-01

    Yttrium-substituted Bi1-xYxFeO3 (x=0, 0.03, 0.07, 0.15, 0.2 and 0.5) samples were prepared by solid state reaction technique. Morphological analysis was obtained by Scanning Electron Microscopy (SEM) technique indicating mainly granular behaviour. In addition, the substitution of yttrium promotes smaller particle size of BiFeO3. The obtained samples were also studied by X-ray diffraction (XRD). The crystal structure and the lattice parameters were confirmed by XRD. Rietveld refinement of experimental X-ray diffraction patterns showed that substituted BiFeO3 compounds crystallize in a R3c type structure and the lattice parameters decrease as Y concentration increases.

  11. Supersonic cruise research aircraft structural studies: Methods and results

    NASA Technical Reports Server (NTRS)

    Sobieszczanski-Sobieski, J.; Gross, D.; Kurtze, W.; Newsom, J.; Wrenn, G.; Greene, W.

    1981-01-01

    NASA Langley Research Center SCAR in-house structural studies are reviewed. In methods development, advances include a new system of integrated computer programs called ISSYS, progress in determining aerodynamic loads and aerodynamically induced structural loads (including those due to gusts), flutter optimization for composite and metal airframe configurations using refined and simplified mathematical models, and synthesis of active controls. Results given address several aspects of various SCR configurations. These results include flutter penalties on composite wing, flutter suppression using active controls, roll control effectiveness, wing tip ground clearance, tail size effect on flutter, engine weight and mass distribution influence on flutter, and strength and flutter optimization of new configurations. The ISSYS system of integrated programs performed well in all the applications illustrated by the results, the diversity of which attests to ISSYS' versatility.

  12. Synthesis and Structural Activity Relationship Study of Antitubercular Carboxamides

    PubMed Central

    Ugwu, D. I.; Ezema, B. E.; Eze, F. U.; Ugwuja, D. I.

    2014-01-01

    The unusual structure and chemical composition of the mycobacterial cell wall, the tedious duration of therapy, and resistance developed by the microorganism have made the recurrence of the disease multidrug resistance and extensive or extreme drug resistance. The prevalence of tuberculosis in synergy with HIV/AIDS epidemic augments the risk of developing the disease by 100-fold. The need to synthesize new drugs that will shorten the total duration of effective treatment and/or significantly reduce the dosage taken under DOTS supervision, improve on the treatment of multidrug-resistant tuberculosis which defies the treatment with isoniazid and rifampicin, and provide effective treatment for latent TB infections which is essential for eliminating tuberculosis prompted this review. In this review, we considered the synthesis and structure activity relationship study of carboxamide derivatives with antitubercular potential. PMID:25610646

  13. Advances in Structural Studies of Materials using Scattering Probes

    SciTech Connect

    Huq, Ashfia; Bozin, Emil; Welberry, Dr. Richard

    2010-01-01

    Study of contemporary materials and their remarkable properties is a challenging problem. To understand these complex properties and develop better materials it is essential to understand their structures, as the two are intimately linked. Great advances in materials scattering have been achieved due to the advent of synchrotron and neutron sources along with the availability of high-speed computational algorithms. Materials scientists can now collect data with high resolution, high throughput from very small amount of sample (both single crystal and powder), and analyze vast amount of data to unravel detailed structural description that was not possible before. This article presents some of these great advances in using scattering probes for materials characterization.

  14. Implicit structured sequence learning: an fMRI study of the structural mere-exposure effect.

    PubMed

    Folia, Vasiliki; Petersson, Karl Magnus

    2014-01-01

    In this event-related fMRI study we investigated the effect of 5 days of implicit acquisition on preference classification by means of an artificial grammar learning (AGL) paradigm based on the structural mere-exposure effect and preference classification using a simple right-linear unification grammar. This allowed us to investigate implicit AGL in a proper learning design by including baseline measurements prior to grammar exposure. After 5 days of implicit acquisition, the fMRI results showed activations in a network of brain regions including the inferior frontal (centered on BA 44/45) and the medial prefrontal regions (centered on BA 8/32). Importantly, and central to this study, the inclusion of a naive preference fMRI baseline measurement allowed us to conclude that these fMRI findings were the intrinsic outcomes of the learning process itself and not a reflection of a preexisting functionality recruited during classification, independent of acquisition. Support for the implicit nature of the knowledge utilized during preference classification on day 5 come from the fact that the basal ganglia, associated with implicit procedural learning, were activated during classification, while the medial temporal lobe system, associated with explicit declarative memory, was consistently deactivated. Thus, preference classification in combination with structural mere-exposure can be used to investigate structural sequence processing (syntax) in unsupervised AGL paradigms with proper learning designs. PMID:24550865

  15. X-ray scattering data and structural genomics

    NASA Astrophysics Data System (ADS)

    Doniach, Sebastian

    2003-03-01

    High throughput structural genomics has the ambitious goal of determining the structure of all, or a very large number of protein folds using the high-resolution techniques of protein crystallography and NMR. However, the program is facing significant bottlenecks in reaching this goal, which include problems of protein expression and crystallization. In this talk, some preliminary results on how the low-resolution technique of small-angle X-ray solution scattering (SAXS) can help ameliorate some of these bottlenecks will be presented. One of the most significant bottlenecks arises from the difficulty of crystallizing integral membrane proteins, where only a handful of structures are available compared to thousands of structures for soluble proteins. By 3-dimensional reconstruction from SAXS data, the size and shape of detergent-solubilized integral membrane proteins can be characterized. This information can then be used to classify membrane proteins which constitute some 25% of all genomes. SAXS may also be used to study the dependence of interparticle interference scattering on solvent conditions so that regions of the protein solution phase diagram which favor crystallization can be elucidated. As a further application, SAXS may be used to provide physical constraints on computational methods for protein structure prediction based on primary sequence information. This in turn can help in identifying structural homologs of a given protein, which can then give clues to its function. D. Walther, F. Cohen and S. Doniach. "Reconstruction of low resolution three-dimensional density maps from one-dimensional small angle x-ray scattering data for biomolecules." J. Appl. Cryst. 33(2):350-363 (2000). Protein structure prediction constrained by solution X-ray scattering data and structural homology identification Zheng WJ, Doniach S JOURNAL OF MOLECULAR BIOLOGY , v. 316(#1) pp. 173-187 FEB 8, 2002

  16. Compositional Density Structure of the Upper Mantle from Constrained 3-D Inversion of Gravity Anomaly: A Case Study of Southeast Asia

    NASA Astrophysics Data System (ADS)

    Liang, Q.; Chen, C.; Kaban, M. K.; Thomas, M.

    2014-12-01

    Mantle density structure is a key for tectonics. The density variations in the upper mantle are affected by temperature and composition. Seismic tomography method has been widely applied to obtain the P- and S-wave velocity structure in the mantle, which is then used to calculate the density perturbation. However, the velocity model is mainly due to the thermal effects but not the compositional effects. A method of 3-D inversion of gravity anomaly developed in spherical coordinates is used to image the large-scale density structure of upper mantle in Southeast Asia. The mantle gravity anomalies used in inversion are calculated by removing the crustal effects from the observed gravity. With constraints of thermal density model from seismic tomography, the integrative density structure is estimated from gravity inversion. Consequently, we obtain the compositional density by subtracting the thermal density from the integrative structure. The result of inversion shows the anisotropic composition of subduction zones, Cratons and plates boundary in Southeast Asia. In the shallow depth, the compositional density anomalies of large scales present uniform features in oceanic and continental mantle. In depth of 75-175 km, there are differences between the thermal and the compositional variations. The density anomalies at these depths are both affected by temperature and composition of the upper mantle. Below 175-km depth, the density anomalies are dominated by the compositional variations. Furthermore, comparing with high seismicity occurred at moderate-depth (50-300 km), we found that the compositional density variations is one of the factor that inducing earthquakes. The constrained inversion of mantle gravity anomaly has possibility to reveal the subduction which is not clearly seen from low-resolution tomography data, and may reveal the relation of seismicity and composition in the upper mantle. This study is supported by the Program of International Science and

  17. High-resolution crystal structure reveals a HEPN domain at the C-terminal region of S. cerevisiae RNA endonuclease Swt1

    SciTech Connect

    Peng, Shuxia Zhou, Ke; Wang, Wenjia; Gao, Zengqiang; Dong, Yuhui; Liu, Quansheng

    2014-10-31

    Highlights: • Crystal structure of the C-terminal (CT) domain of Swt1 was determined at 2.3 Å. • Structure of the CT domain was identified as HEPN domain superfamily member. • Low-resolution envelope of Swt1 full-length in solution was analyzed by SAXS. • The middle and CT domains gave good fit to SAXS structural model. - Abstract: Swt1 is an RNA endonuclease that plays an important role in quality control of nuclear messenger ribonucleoprotein particles (mRNPs) in eukaryotes; however, its structural details remain to be elucidated. Here, we report the crystal structure of the C-terminal (CT) domain of Swt1 from Saccharomyces cerevisiae, which shares common characteristics of higher eukaryotes and prokaryotes nucleotide binding (HEPN) domain superfamily. To study in detail the full-length protein structure, we analyzed the low-resolution architecture of Swt1 in solution using small angle X-ray scattering (SAXS) method. Both the CT domain and middle domain exhibited a good fit upon superimposing onto the molecular envelope of Swt1. Our study provides the necessary structural information for detailed analysis of the functional role of Swt1, and its importance in the process of nuclear mRNP surveillance.

  18. Using proteinase K to study the structure of prions.

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Background/Introduction. The secondary structure of prions is composed almost entirely of '-sheet secondary structure. Structural constraints suggest that the '-sheet secondary structure is arranged in a '-solenoid. The '-sheet secondary structure is thought to be responsible for the remarkable ...

  19. Geologic structure in California: Three studies with ERTS-1 imagery

    NASA Technical Reports Server (NTRS)

    Lowman, P. D., Jr.

    1974-01-01

    Results are presented of three early applications of imagery from the NASA Earth Resources Technology Satellite to geologic studies in California. In the Coast Ranges near Monterey Bay, numerous linear drainage features possibly indicating unmapped fracture zones were mapped within one week after launch of the satellite. A similar study of the Sierra Nevada near Lake Tahoe revealed many drainage features probably formed along unmapped joint or faults in granitic rocks. The third study, in the Peninsular Ranges, confirmed existence of several major faults not shown on published maps. One of these, in the Sawtooth Range, crosses in Elsinore fault without lateral offset; associated Mid-Cretaceous structures have also been traced continuously across the fault without offset. It therefore appears that displacement along the Elsinore fault has been primarily of a dip-slip nature, at least in this area, despite evidence for lateral displacement elsewhere.

  20. Nuclear structure studies with medium energy probes. [Northwestern Univ

    SciTech Connect

    Seth, Kamal K.

    1980-01-01

    Progress in the continuing program of experimental research in nuclear structure with medium-energy probes during the year 1979-1980 is reviewed, and the research activities planned for the year 1980-1981 are discussed. In the study of pion-induced reactions emphasis is placed on investigation of isovector characteristics of nuclear excitations and on double charge exchange reactions. Pion production studies form the major part of the program of experiments with proton beams of 400 to 800 MeV at LAMPF. Current emphasis is on the bearing of these investigations on di-baryon existence. The study of high-spin states and magnetic scattering constitute the main goals of the electron scattering program at Bates. Representative results are presented; completed work is reported in the usual publications. (RWR)

  1. Neutron scatter studies of chromatin structures related to functions

    SciTech Connect

    Bradbury, E.M.

    1992-01-01

    Despite of setbacks in the lack of neutrons for the proposed We have made considerable progress in chromatin reconstitution with the VLR histone H1/H5 and in understanding the dynamics of nucleosomes. A ferromagnetic fluid was developed to align biological molecules for structural studies using small-angle-neutron-scattering. We have also identified and characterized an intrinsically bent DNA region flanking the RNA polymerase I binding site of the ribosomal RNA gene in Physarum Polycephalum. Finally projects in progress are in the areas of studying the interatctions of histone H4 amino-terminus peptide 1-23 and acetylated 1-23 peptide with DNA using thermal denaturation; study of GGAAT repeats found in human centromeres using high resolution Nuclear magnetic Resonance and nuclease sentivity assay; and the role of histones and other sperm specific proteins with sperm chromatin.

  2. Neutron scatter studies of chromatin structures related to functions

    SciTech Connect

    Bradbury, E.M.

    1992-01-01

    We have made considerable progress in chromatin reconstitution with very lysine rich histone H1/H5 and in understanding the dynamics of nucleosomes. A ferromagnetic fluid was developed to align biological molecules for structural studies using small-angle-neutron-scattering. We have also identified and characterized in intrinsically bent DNA region flaking the RNA polymerase I binding site of the ribosomal RNA gene in Physarum Polycephalum. Finally projects in progress are in the areas of studying the interactions of histone H4 amino-terminus peptide 1-23 and acetylated 1-23 peptide with DNA using thermal denaturation; study of GGAAT repeats found in human centromeres using high resolution Nuclear Magnetic Resonance and nuclease sentivity assay; and the role of histones and other sperm specific proteins with sperm chromatin.

  3. Structural and optical studies on selected web spinning spider silks.

    PubMed

    Karthikeyani, R; Divya, A; Mathavan, T; Asath, R Mohamed; Benial, A Milton Franklin; Muthuchelian, K

    2017-01-01

    This study investigates the structural and optical properties in the cribellate silk of the sheet web spider Stegodyphus sarasinorum Karsch (Eresidae) and the combined dragline, viscid silk of the orb-web spiders Argiope pulchella Thorell (Araneidae) and Nephila pilipes Fabricius (Nephilidae). X-ray diffraction (XRD), Fourier transform infra-red (FTIR), Ultraviolet-visible (UV-Vis) and fluorescence spectroscopic techniques were used to study these three spider silk species. X-ray diffraction data are consistent with the amorphous polymer network which is arising from the interaction of larger side chain amino acid contributions due to the poly-glycine rich sequences known to be present in the proteins of cribellate silk. The same amorphous polymer networks have been determined from the combined dragline and viscid silk of orb-web spiders. From FTIR spectra the results demonstrate that, cribellate silk of Stegodyphus sarasinorum, combined dragline viscid silk of Argiope pulchella and Nephila pilipes spider silks are showing protein peaks in the amide I, II and III regions. Further they proved that the functional groups present in the protein moieties are attributed to α-helical and side chain amino acid contributions. The optical properties of the obtained spider silks such as extinction coefficients, refractive index, real and imaginary dielectric constants and optical conductance were studied extensively from UV-Vis analysis. The important fluorescent amino acid tyrosine is present in the protein folding was investigated by using fluorescence spectroscopy. This research would explore the protein moieties present in the spider silks which were found to be associated with α-helix and side chain amino acid contributions than with β-sheet secondary structure and also the optical relationship between the three different spider silks are investigated. Successful spectroscopic knowledge of the internal protein structure and optical properties of the spider silks could

  4. Study of small magnetic structures in the solar photosphere

    NASA Astrophysics Data System (ADS)

    Cabello, I.; Domingo, V.; Bonet, J. A.; Blanco Rodríguez, J.; Balmaceda, L. A.

    2013-05-01

    The study of small scale magnetic structures in the solar photosphere is of great relevance for the understanding of the global behaviour of the Sun. Because of the small spatial and temporal scales involved, the use of high resolution images and fast cadence is fundamental for their study. In order to obtain such images, sophisticated computational techniques that compensate for the atmospheric degradation and telescope aberration have been developed, improving in this way the spatial resolution. In this work, we use G-band images obtained with the 1 m-Swedish Solar Telescope located at La Palma (Canary Islands, Spain). The images have been restored with MOMFBD (Multi-Object Multi-Frame Blind Deconvolution), a technique that combines multiple images acquired in a short time interval. The resulting images have a resolution close to the diffraction limit of the telescope (0.1 arcsec) allowing the study of very small bright structures present in the inter-granular lanes in the solar photosphere, known as Bright Points. It is highlighted the great presence of magnetic structures in quiet Sun regions analyzed from different observational campaigns. The density of BPs in the quiet Sun shows a decrease as we approach the limb, with values of ≃q 1% at the centre (μ ≈ 1), and ≃q 0.2% at μ ≈ 0.3. We also present the discovery of small vortexes detected in the solar surface through the movement of BPs, with radii around 241 km and lifetimes longer than 5 minutes. Further analyses, comprising longer time series and information from different solar layers, are being performed aiming at a more in-depth knowledge of these phenomena.

  5. Molecular studies of the structural ecology of natural occlusal caries.

    PubMed

    Dige, Irene; Grønkjær, Lene; Nyvad, Bente

    2014-01-01

    Microbiological studies of occlusal dental biofilms have hitherto been hampered by inaccessibility to the sampling site and demolition of the original biofilm architecture. This study shows for the first time the spatial distribution of bacterial taxa in vivo at various stages of occlusal caries, applying a molecular methodology involving preparation of embedded hard dental tissue slices for fluorescence in situ hybridization (FISH) and confocal microscopy. Eleven freshly extracted teeth were classified according to their occlusal caries status. The teeth were fixed, embedded, sectioned and decalcified before FISH was performed using oligonucleotide probes for selected abundant species/genera associated with occlusal caries including Streptococcus, Actinomyces, Veillonella, Fusobacterium, Lactobacillus and Bifidobacterium. The sites showed distinct differences in the bacterial composition between different ecological niches in occlusal caries. Biofilm observed along the entrance of fissures showed an inner layer of microorganisms organized in palisades often identified as Actinomyces, covered by a more loosely structured bacterial layer consisting of diverse genera, similar to supragingival biofilm. Biofilm within the fissure proper seemed less metabolically active, as judged by low fluorescence signal intensity and presence of material of non-bacterial origin. Bacterial invasion (often Lactobacillus and Bifidobacterium spp.) into the dentinal tubules was seen only at advanced stages of caries with manifest cavity formation. It is concluded that the molecular methodology represents a valuable supplement to previous methods for the study of microbial ecology in caries by allowing analysis of the structural composition of the undisturbed biofilm in caries lesions in vivo. PMID:24852305

  6. Structural and Functional Studies of Peptide-Carbohydrate Mimicry

    NASA Astrophysics Data System (ADS)

    Johnson, Margaret A.; Pinto, B. Mario

    Certain peptides act as molecular mimics of carbohydrates in that they are specifically recognized by carbohydrate-binding proteins. Peptides that bind to anti-carbohydrate antibodies, carbohydrate-processing enzymes, and lectins have been identified. These peptides are potentially useful as vaccines and therapeutics; for example, immunologically functional peptide molecular mimics (mimotopes) can strengthen or modify immune responses induced by carbohydrate antigens. However, peptides that bind specifically to carbohydrate-binding proteins may not necessarily show the corresponding biological activity, and further selection based on biochemical studies is always required. The degree of structural mimicry required to generate the desired biological activity is therefore an interesting question. This review will discuss recent structural studies of peptide-carbohydrate mimicry employing NMR spectroscopy, X-ray crystallography, and molecular modeling, as well as relevant biochemical data. These studies provide insights into the basis of mimicry at the molecular level. Comparisons with other carbohydrate-mimetic compounds, namely proteins and glycopeptides, will be drawn. Finally, implications for the design of new therapeutic compounds will also be presented.

  7. Experimental techniques for studying the structure of foams and froths.

    PubMed

    Pugh, R J

    2005-06-30

    Several techniques are described in this review to study the structure and the stability of froths and foams. Image analysis proved useful for detecting structure changes in 2-D foams and has enabled the drainage process and the gradients in bubble size distribution to be determined. However, studies on 3-D foams require more complex techniques such as Multiple-Light Scattering Methods, Microphones and Optical Tomography. Under dynamic foaming conditions, the Foam Scan Column enables the water content of foams to be determined by conductivity analysis. It is clear that the same factors, which play a role in foam stability (film thickness, elasticity, etc.) also have a decisive influence on the stability of isolated froth or foam films. Therefore, the experimental thin film balance (developed by the Bulgarian Researchers) to study thinning of microfilms formed by a concave liquid drop suspended in a short vertical capillary tube has proved useful. Direct measurement of the thickness of the aqueous microfilm is determined by a micro-reflectance method and can give fundamental information on drainage and thin film stability. It is also important to consider the influence of the mineral particles on the stability of the froth and it have been shown that particles of well defined size and hydrophobicity can be introduced into the thin film enabling stabilization/destabilization mechanisms to be proposed. It has also been shown that the dynamic and static stability can be increased by a reduction in particle size and an increase in particle concentration. PMID:15913531

  8. Studying nucleon structure using an Electron-Ion Collider

    NASA Astrophysics Data System (ADS)

    Burton, Thomas; EIC Team

    2011-04-01

    The detailed composition of the spin of the nucleon remains unknown. Numerous experiments over the past two decades have shown that the spin of quarks alone cannot account for more than a third of the nucleon's spin. Proton-proton collisions at RHIC suggest a small gluon polarisation, but uncertainties remain large. An Electron-Ion Collider is proposed as future machine for precision studies of nucleon and nuclear structure. It will allow the study of the spin contribution from gluons and quarks, including their flavour decomposition, in heretofore unprecedented precision, and will access a much wider kinematic space than ever before, in particular extending to the currently unmeasured low Bjorken-x sea. The formalism of generalised parton distributions (GPDs), accessible for example via deeply-virtual Compton scattering, promises to allow study of the role of orbital angular momentum in nucleon spin. Furthermore, GPDs will extend understanding of parton distributions beyond the well-known one-dimensional PDFs, accessing three-dimensional structure via the impact parameter distributions of partons.

  9. Structural, Magnetic and Spectroscopic Studies of Thin Manganite Films

    NASA Astrophysics Data System (ADS)

    Tyson, T. A.

    2003-03-01

    Starting from early experiments [1], evidence has been found for a close coupling of strain and the magnetotransport properties of manganite films. The characteristic feature found is that the metal to insulator transition temperature (TMI) is suppressed in very thin films [2]. In addition, studies show that the magnetic transition temperature (Tc) and TMI decouple in ultrathin films [3]. Systematic magnetization studies reveal that strain induces strong magnetic anisotropy [4]. Theoretical work also points to the sensitivity of Tc to biaxial strain [5]. Most studies have focused on single bulk properties. In order to understand the correlations between strain and the transport and magnetic properties we have examined the structure of films on multiple length scales. The local structure of films have been studies by x-ray absorption spectroscopy. The long -range structure has been studied by high-resolution x-ray diffraction and the microstructure has been studied by AFM measurements. These measurements are correlated with bulk magnetization and transport studies. Insight is gained on the evolution of lattice strain and Jahn-Teller distortions with thickness. Direct evidence is found for the arrest of charge ordering with strain and the existence of strain induced insulating regions of films. The magnetic ordering and transport properties as a function of strain as compared with bandstructure calculations. This work is supported by NSF Career Grant DMR-9733862 and DMR-0209243. Collaborators: Q. Qian, M. Deleon (NJIT), C. Dubourdiu (CNRS), J. Bai (ORNL), W. Prellier, A. Biswas, R. L. Greene (U. Maryland) [1] S. Jin et al., Appl. Phys. Lett. 67, 557 (1995). [2] (a) J. Z. Sun et al. Appl. Phys. Lett. 74, 3017 (1999). (b) F. S. Razi et al., Appl. Phys. Lett 76, 155 (2000) [3] J. Aarts et al., Appl. Phys. Lett. 72, 2975 (1998). (b) R. A. Rao et al., J. Appl. Phys. 85, 4794 (1999). [4] (a) X. W. Wu et al., Phys. Rev. B 61, 501 (2000). (b) J. O'Donnell et al., Appl. Phys

  10. Micromechanical-biochemical studies of mitotic chromosome elasticity and structure

    NASA Astrophysics Data System (ADS)

    Poirier, Michael Guy

    The structure of mitotic chromosomes was studied by combining micromechanical force measurements with microfluidic biochemical exposures. Our method is to use glass micropipettes attached to either end of a single chromosome to do mechanical experiments in the extracellular buffer. A third pipette can be used to locally 'spray' reactants so as to carry out dynamical mechanical-chemical experiments. The following elastic properties of mitotic chromosomes are found: Young's modulus, Y = 300 Pa; Poisson ratio, sigma = 0.1; Bending rigidity, B = 1 x 10 -22 J·m; Internal viscosity, eta' = 100 kg/m·sec; Volume fraction, ϕ = 0.7; Extensions of less than 3 times the relaxed length are linear and reversible; Extensions beyond 30 fold exhibit a force plateau at 15 nN and convert the chromosome to a disperse ghost-like state with little change in chromatin structure; Mitotic chromosomes are relatively isotropic; dsDNA cuts of at least every 3 kb cause the a mitotic chromosomes to fall apart; dsDNA cuts less frequently than every 50 kb do not affect mitotic chromosome structure. These results lead to the conclusion that mitotic chromosomes are a network crosslinked every 50 kb between which chromatin is fold by chromatin folding proteins, which are likely to be condensins.

  11. Structural Studies of Complex Carbohydrates of Plant Cell Walls

    SciTech Connect

    Darvill, Alan; Hahn, Michael G.; O'Neill, Malcolm A.; York, William S.

    2015-02-17

    Most of the solar energy captured by land plants is converted into the polysaccharides (cellulose, hemicellulose, and pectin) that are the predominant components of the cell wall. These walls, which account for the bulk of plant biomass, have numerous roles in the growth and development of plants. Moreover, these walls have a major impact on human life as they are a renewable source of biomass, a source of diverse commercially useful polymers, a major component of wood, and a source of nutrition for humans and livestock. Thus, understanding the molecular mechanisms that lead to wall assembly and how cell walls and their component polysaccharides contribute to plant growth and development is essential to improve and extend the productivity and value of plant materials. The proposed research will develop and apply advanced analytical and immunological techniques to study specific changes in the structures and interactions of the hemicellulosic and pectic polysaccharides that occur during differentiation and in response to genetic modification and chemical treatments that affect wall biosynthesis. These new techniques will make it possible to accurately characterize minute amounts of cell wall polysaccharides so that subtle changes in structure that occur in individual cell types can be identified and correlated to the physiological or developmental state of the plant. Successful implementation of this research will reveal fundamental relationships between polysaccharide structure, cell wall architecture, and cell wall functions.

  12. An NMR structural study of nickel-substituted rubredoxin.

    PubMed

    Goodfellow, Brian J; Duarte, Iven C N; Macedo, Anjos L; Volkman, Brian F; Nunes, Sofia G; Moura, I; Markley, John L; Moura, José J G

    2010-03-01

    The Ni(II) and Zn(II) derivatives of Desulfovibrio vulgaris rubredoxin (DvRd) have been studied by NMR spectroscopy to probe the structure at the metal centre. The beta CH(2) proton pairs from the cysteines that bind the Ni(II) atom have been identified using 1D nuclear Overhauser enhancement (NOE) difference spectra and sequence specifically assigned via NOE correlations to neighbouring protons and by comparison with the published X-ray crystal structure of a Ni(II) derivative of Clostridium pasteurianum rubredoxin. The solution structures of DvRd(Zn) and DvRd(Ni) have been determined and the paramagnetic form refined using pseudocontact shifts. The determination of the magnetic susceptibility anisotropy tensor allowed the contact and pseudocontact contributions to the observed chemical shifts to be obtained. Analysis of the pseudocontact and contact chemical shifts of the cysteine H beta protons and backbone protons close to the metal centre allowed conclusions to be drawn as to the geometry and hydrogen-bonding pattern at the metal binding site. The importance of NH-S hydrogen bonds at the metal centre for the delocalization of electron spin density is confirmed for rubredoxins and can be extrapolated to metal centres in Cu proteins: amicyanin, plastocyanin, stellacyanin, azurin and pseudoazurin. PMID:19997764

  13. Approaches to studying the multiscale ionospheric structure using nanosatellites

    NASA Astrophysics Data System (ADS)

    Chernyshov, A. A.; Chugunin, D. V.; Mogilevsky, M. M.; Moiseenko, I. L.; Ilyasov, A. A.; Vovchenko, V. V.; Pulinets, S. A.; Klimenko, M. V.; Zakharenkova, I. E.; Kostrov, A. V.; Gushchin, M. E.; Korobkov, S. V.

    2016-01-01

    Permanent variation in parameters affecting the key characteristics of the auroral ionosphere hinders the creation of a sufficiently accurate model for practical application within classical approaches describing quasi-stationary phenomena. The fractal approach for describing the properties of plasma in the auroral region has the following advantages: the results are versatile and the emergence of self-similar structures is nature-independent. Due to the self-similarity and fractality of ionospheric structures, it will suffice to have a few measurements within a characteristic scale; therefore, it is necessary to obtain a series of simultaneous measurements at intervals of tens of meters to tens of kilometers to describe the spatial and temporal distribution of inhomogeneities in the ionospheric plasma. Small and relatively low-cost satellites (the socalled cubesats) are supposed to be used to check whether the fractal approach can be applied to study the inhomogeneous structure of the ionosphere, including with artificial heating. The satellites should be located at different distances from each other to span the scales ranging from the inertial length of electrons to the inertial length of O+ ions. For each satellite, it is supposed to measure the variations in plasma density and electric and magnetic fields.

  14. An Empirical Study of Structural Constraint Solving Techniques

    NASA Astrophysics Data System (ADS)

    Siddiqui, Junaid Haroon; Khurshid, Sarfraz

    Structural constraint solving allows finding object graphs that satisfy given constraints, thereby enabling software reliability tasks, such as systematic testing and error recovery. Since enumerating all possible object graphs is prohibitively expensive, researchers have proposed a number of techniques for reducing the number of potential object graphs to consider as candidate solutions. These techniques analyze the structural constraints to prune from search object graphs that cannot satisfy the constraints. Although, analytical and empirical evaluations of individual techniques have been done, comparative studies of different kinds of techniques are rare in the literature. We performed an experiment to evaluate the relative strengths and weaknesses of some key structural constraint solving techniques. The experiment considered four techniques using: a model checker, a SAT solver, a symbolic execution engine, and a specialized solver. It focussed on their relative abilities in expressing the constraints and formatting the output object graphs, and most importantly on their performance. Our results highlight the tradeoffs of different techniques and help choose a technique for practical use.

  15. Anisotropic structures of some microorganisms studied by polarization microscopy.

    PubMed

    Žižka, Zdeněk

    2014-09-01

    Polarization microscopy has been used to study the internal structures of microbial cells and in terms of the birefringence of these structures and its possible relation to the cell function and composition. Cyanobacteria of the genus Phormidium were found to contain no anisotropic structures, while other microorganisms were found to contain them, albeit to a different extent, size, and number. The flagellate Euglena was found to contain two large anisotropic bodies, whereas the flagellate of the genus Phacus belonging to the same systematic group Euglenales was observed to contain only one large anisotropic body (storage substances--paramylon). On the other hand, green algae of the genus Scenedesmus, whose cells form four--celled coenobia, contained clusters of small anisotropic granules composed also of storage substances (volutin). Minute anisotropic granules (storage substances) in two smaller clusters were found also in diatoms of the genus Navicula, whereas the green alga of the genus Mougeotia was revealed to contain, in addition to minute anisotropic granules (storage substances) occurring in low numbers in the cytoplasm, also a strongly birefringent cell wall (shape birefringence). Cells of the amoeba of the genus Naegleria and heliozoans of the genus Heterophrys were observed to contain only isolated tiny anisotropic granules (storage substances). PMID:24557733

  16. Probabilistic description of ice-supersaturated layers in low resolution profiles of relative humidity N. C. Dickson, K. Gierens, H. L. Rogers, R. L. Jones

    NASA Astrophysics Data System (ADS)

    Dickson, N.

    2009-12-01

    , irrespective of season and altitude, however, pressure layer depth is an important variable. Using this empirical understanding of the s-shaped relationship a mathematical model was developed to represent the ISS fraction within any arbitrary thick pressure layer. Here the statistical distributions of actual high resolution RHi observations in any thick pressure layer, along with an error function, are used to mathematically describe the s-shape. Two models were developed to represent both 50 and 100 hPa pressure layers with each reconstructing their respective s-shapes within 8-10% of the empirical curves. These new models can be used, to represent the small scale structures of ISS events, in modelled data where only low vertical resolution is available. This will be useful in understanding, and improving the global distribution, both observed and forecasted, of ice super-saturation.

  17. Protein loop modeling using a new hybrid energy function and its application to modeling in inaccurate structural environments.

    PubMed

    Park, Hahnbeom; Lee, Gyu Rie; Heo, Lim; Seok, Chaok

    2014-01-01

    Protein loop modeling is a tool for predicting protein local structures of particular interest, providing opportunities for applications involving protein structure prediction and de novo protein design. Until recently, the majority of loop modeling methods have been developed and tested by reconstructing loops in frameworks of experimentally resolved structures. In many practical applications, however, the protein loops to be modeled are located in inaccurate structural environments. These include loops in model structures, low-resolution experimental structures, or experimental structures of different functional forms. Accordingly, discrepancies in the accuracy of the structural environment assumed in development of the method and that in practical applications present additional challenges to modern loop modeling methods. This study demonstrates a new strategy for employing a hybrid energy function combining physics-based and knowledge-based components to help tackle this challenge. The hybrid energy function is designed to combine the strengths of each energy component, simultaneously maintaining accurate loop structure prediction in a high-resolution framework structure and tolerating minor environmental errors in low-resolution structures. A loop modeling method based on global optimization of this new energy function is tested on loop targets situated in different levels of environmental errors, ranging from experimental structures to structures perturbed in backbone as well as side chains and template-based model structures. The new method performs comparably to force field-based approaches in loop reconstruction in crystal structures and better in loop prediction in inaccurate framework structures. This result suggests that higher-accuracy predictions would be possible for a broader range of applications. The web server for this method is available at http://galaxy.seoklab.org/loop with the PS2 option for the scoring function. PMID:25419655

  18. Theoretical studies of the electronic structure of small metal clusters

    NASA Technical Reports Server (NTRS)

    Jordan, K. D.

    1982-01-01

    Theoretical studies of the electronic structure of metal clusters, in particular clusters of Group IIA and IIB atoms were conducted. Early in the project it became clear that electron correlation involving d orbitals plays a more important role in the binding of these clusters than had been previously anticipated. This necessitated that computer codes for calculating two electron integrals and for constructing the resulting CI Hamiltonions be replaced with newer, more efficient procedures. Program modification, interfacing and testing were performed. Results of both plans are reported.

  19. Nuclear structure studies with gamma-ray beams

    DOE PAGESBeta

    Tonchev, Anton; Bhatia, Chitra; Kelley, John; Raut, Rajarshi; Rusev, Gencho; Tornow, Werner; Tsoneva, Nadia

    2015-05-28

    In stable and weakly bound neutron-rich nuclei, a resonance-like concentration of dipole states has been observed for excitation energies below the neutron-separation energy. This clustering of strong dipole states has been named the Pygmy Dipole Resonance (PDR) in contrast to the Giant Dipole Resonance (GDR) that dominates the E1 response. Understanding the PDR is presently of great interest in nuclear structure and nuclear astrophysics. High-sensitivity studies of E1 and M1 transitions in closed-shell nuclei using monoenergetic and 100% linearly-polarized photon beams are presented.

  20. Structural and mechanical studies of cadmium manganese thiocyanate crystal

    NASA Astrophysics Data System (ADS)

    Manikandan, M. R.; Vijayaprasath, G.; babu, G. Anandha; Bhagavannarayan, G.; Vijayan, N.; Ravi, G.

    2012-06-01

    Single crystals of cadmium manganese thiocyanate (CMTC) have been synthesized successfully and grown by slow evaporation method. The structural perfection of the grown crystals has been analyzed by High resolution X-ray diffraction (HRXRD), which shows the crystalline perfection of the grown crystal is quite good. Optical behavior was assessed by UV-Vis analysis and found that no absorption in the UV visible region and it may be useful for second harmonic applications. The mechanical hardness of the grown crystals was studied and Vicker's microhardness, Stiffness constant was calculated.

  1. Phase structure of a single urban intersection: a simulation study

    NASA Astrophysics Data System (ADS)

    Ebrahim Foulaadvand, M.; Fukui, M.; Belbasi, S.

    2010-07-01

    We study the phase structure of a cellular automata model proposed by Belbasi and Foulaadvand to describe the vehicular traffic flow at the intersection of two perpendicular streets. A set of traffic lights operating in a fixed-time scheme controls the traffic flow. A closed boundary condition is applied to the streets, each of which conducts a unidirectional flow. Streets are single-lane and cars cannot turn upon reaching the intersection. Via extensive Monte Carlo simulations it is shown that the model phase diagram consists of ten phases. The flow characteristics in each phase are investigated and the types of phase transitions between phases are specified.

  2. Study of yrast structures in 55,57Cr

    NASA Astrophysics Data System (ADS)

    Gupta, Anuradha; Kumar, Amit; Singh, Suram; Bharti, Arun

    2016-05-01

    The characteristic nuclear structure properties of yrast bands of 55,57Cr have been investigated by using two body effective interactions incorporated in phenomenological axial framework. In order to check the validity of the chosen framework as well as chosen valence space, the calculated results are compared with the available experimental data and a good agreement has been found from the comparison. The back-bending in moment of inertia has also been studied and attributed to the alignment of odd g9/2 neutron along the rotation axis.

  3. Static High Pressure Structural studies on Dy to 119 GPa

    SciTech Connect

    Patterson, J R; Saw, C K; Akella, J

    2003-11-12

    Structural phase transitions in the rare-earth metal Dysprosium have been studied in a Diamond Anvil Cell (DAC) to 119 GPa by x-ray diffraction. Four transformations following the sequence hcp {yields} Sm-type {yields} dhcp {yields} hR24 (hexagonal) {yields} bcm (monoclinic) are observed at 6, 15, 43, and 73 GPa respectively. The hexagonal to monoclinic transformation is accompanied by a 6% reduction in volume, which is attributed to delocalization of the 4f electrons, similar to that seen in Ce, Pr, and Gd.

  4. Study of structures and dynamical decay mechanisms for multiquark systems

    NASA Astrophysics Data System (ADS)

    Liu, Xuewen; Ke, Hong-Wei; Liu, Xiang; Li, Xue-Qian

    2016-04-01

    The inner structures of the multiquark states are an interesting subject in hadron physics, generally they may be in tetraquark states which are composed of colored constituents, or in molecular states which are composed of two color singlets, or their mixtures. Therefore, the mechanisms which bind the constituents in a unique system and induce the multiquark states to decay would be different in those cases. In this work, using the quantum mechanics we analyze the dynamical mechanisms inducing decays of the tetraquarks where Y (4630 ) stands as an example for the study, we also comment on the molecular states without making numerical computations.

  5. Structural Study of Hole Assisted Fibers Considering Optical Parallel Transmission

    NASA Astrophysics Data System (ADS)

    Kashima, Norio

    2011-12-01

    Hole-assisted fibers (HAFs) in a fiber ribbon have been studied for high-speed parallel transmission systems. This paper describes the influence of hole-structure variations on the group delay variation caused by stress, the mode field diameter (MFD), and the higher order mode characteristics. Calculations are made using the previously proposed calculation method with finite element method (FEM). We discuss the effectiveness and limitation of the previously proposed parameter based on the calculations.

  6. Artificial membranes for membrane protein purification, functionality and structure studies.

    PubMed

    Parmar, Mayuriben J; Lousa, Carine De Marcos; Muench, Stephen P; Goldman, Adrian; Postis, Vincent L G

    2016-06-15

    Membrane proteins represent one of the most important targets for pharmaceutical companies. Unfortunately, technical limitations have long been a major hindrance in our understanding of the function and structure of such proteins. Recent years have seen the refinement of classical approaches and the emergence of new technologies that have resulted in a significant step forward in the field of membrane protein research. This review summarizes some of the current techniques used for studying membrane proteins, with overall advantages and drawbacks for each method. PMID:27284055

  7. Study of the crystal structure of silicon nanoislands on sapphire

    SciTech Connect

    Krivulin, N. O. Pirogov, A. V.; Pavlov, D. A.; Bobrov, A. I.

    2015-02-15

    The results of studies of the crystal structure of silicon nanoislands on sapphire are reported. It is shown that the principal defects in silicon nanoislands on sapphire are twinning defects. As a result of the formation of such defects, different crystallographic orientations are formed in silicon nanoislands on sapphire. In the initial stages of the molecular-beam epitaxy of silicon on sapphire, there are two basic orientations: the (001) orientation parallel to the surface and the (001) orientation at an angle of 70° to the surface.

  8. Arbutin: Isolation, X-ray structure and computional studies

    NASA Astrophysics Data System (ADS)

    Nycz, Jacek E.; Malecki, Grzegorz; Morag, Monika; Nowak, Gerard; Ponikiewski, Lukasz; Kusz, Joachim; Switlicka, Anna

    2010-09-01

    Arbutin, an active component originated from Serratula quinquefolia for skin-whitening use and treating skin related allergic inflammation, was characterized by microanalysis, FTIR, UV-Vis, multinuclear NMR spectroscopy, and single crystal X-ray diffraction method. The geometries of the studied compound were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were calculated by TDDFT method. In general, the predicted bond lengths and angles are in a good agreement with the values based on the X-ray crystal structure data.

  9. Vibroacoustic behavior and noise control studies of advanced composite structures

    NASA Astrophysics Data System (ADS)

    Li, Deyu

    The research presented in this thesis is devoted to the problems of sound transmission and noise transmission control for advanced composite payload fairings. There are two advanced composite fairings under study. The first is a tapered, cylindrical advanced grid-stiffened composite fairing, and the second is a cylindrical ChamberCore composite fairing. A fully coupled mathematical model for characterizing noise transmission into a finite elastic cylindrical structure with application to the ChamberCore fairing is developed. It combines advantages of wave radiation principles and structural-acoustic modal interaction, and provides an ideal noise transmission model that can be extended to other finite cylindrical structures. Structural-acoustic dynamic parameters of the two fairings are obtained using a combination of numerical, analytical, and experimental approaches. An in-situ method for experimentally characterizing sound transmission into the fairings called noise reduction spectrum (NRS) is developed based on noise reduction. The regions of interest in the NRS curves are identified and verified during a passive control investigation, where various fill materials are added into wall-chambers of the ChamberCore fairing. Both Helmholtz resonators (HRs) and long T-shaped acoustic resonators (ARs) are also used to successfully control noise transmission into the ChamberCore fairing. In the process, an accurate model for the resonant frequency calculation and design of cylindrical HRs is derived. Further, a novel and more general model for the design of multi-modal, long, T-shaped ARs is developed, including three new end-correction equations that are validated experimentally. The control results show that noise attenuation is significant in the controlled modes, and the control is also observed in some modes that are not targeted, due to acoustic modal coupling via the structure. Helmholtz resonators are found to produce between 2.0 and 7.7 dB increase in NRS in

  10. Protein Structure Refinement of CASP Target Proteins Using GNEIMO Torsional Dynamics Method

    PubMed Central

    2015-01-01

    A longstanding challenge in using computational methods for protein structure prediction is the refinement of low-resolution structural models derived from comparative modeling methods into highly accurate atomistic models useful for detailed structural studies. Previously, we have developed and demonstrated the utility of the internal coordinate molecular dynamics (MD) technique, generalized Newton–Euler inverse mass operator (GNEIMO), for refinement of small proteins. Using GNEIMO, the high-frequency degrees of freedom are frozen and the protein is modeled as a collection of rigid clusters connected by torsional hinges. This physical model allows larger integration time steps and focuses the conformational search in the low frequency torsional degrees of freedom. Here, we have applied GNEIMO with temperature replica exchange to refine low-resolution protein models of 30 proteins taken from the continuous assessment of structure prediction (CASP) competition. We have shown that GNEIMO torsional MD method leads to refinement of up to 1.3 Å in the root-mean-square deviation in coordinates for 30 CASP target proteins without using any experimental data as restraints in performing the GNEIMO simulations. This is in contrast with the unconstrained all-atom Cartesian MD method performed under the same conditions, where refinement requires the use of restraints during the simulations. PMID:24397429

  11. Analysis of time-series of total and plant water stress levels using a dual-source energy balance model over agricultural crops and medium to low resolution thermal infra red remote sensing data

    NASA Astrophysics Data System (ADS)

    Boulet, Gilles; Mougenot, Bernard; Bahir, Malik; Fanise, Pascal; Saadi, Sameh; Simonneaux, Vincent; Chebbi, Wafa; Kassouk, Zeineb; Oualid, Toufik; Olioso, Albert; Lagouarde, Jean-Pierre; Le Dantec, Valérie; Rivalland, Vincent; Zribi, Mehrez; Lili-Chabaane, Zohra

    2015-04-01

    Detecting, monitoring and mapping plant water stress with remote sensing data is a crucial component of modern agricultural water management, especially in areas with scarce water resources such as the south and the eastern parts of the Mediterranean region. Developing efficient operational methods dedicated to those three actions is thus necessary to design observing systems for areas with a mixture of irrigated, rainfed and deficit irrigation agriculture. Those systems can assist managers in tasks such as early warning of drought, real time irrigated area mapping etc. A way to quantify plant and total water stress levels is to exploit the available surface temperature data from remote sensing as a signature of the surface energy balance, including the latent heat flux. Remotely sensed energy balance models enable to estimate evapotranspiration and the water status of continental surfaces. Two-source models, such as TSEB (Norman et al., 1995) allow deriving a rough estimate of the water stress of the vegetation instead of that of a soil-vegetation composite. For the latter, a realistic underlying assumption enables to invert two unknowns (evaporation and transpiration) from a single piece of information. This assumption states that, in most cases, vegetation is unstressed, and that if vegetation is stressed, evaporation is negligible. In the latter case, if vegetation stress is not properly accounted for, the resulting evaporation will decrease to unrealistic levels (negative fluxes) in order to maintain the same total surface temperature. Actual and potential transpiration rates are combined to derive an index of plant water stress applicable to low resolution data. Here, we evaluate time series of plant water stress indices in the Kairouan area in Central Tunisia in the last few years by comparing them with 1- maps of the irrigation sectors as well as rainfall data and 2- turbulent heat flux measurements obtained at low resolution (scintillometer, eddy

  12. Two-dimensional low resolution Raman spectroscopy applied to fast discrimination of microorganisms that cause pharyngitis: A whole-organism fingerprinting approach

    NASA Astrophysics Data System (ADS)

    Mello, Cesar; Severi, Eza; Coelho, Lucinda; Marangoni, Antônio; Dezuane, Christiane; Ricci, Emiliane; Ribeiro, Diórginis; Poppi, Ronei Jesus

    2008-07-01

    The discrimination of the bacteria that cause pharyngitis through classical-microbiological methods is very efficient in the great majority of the cases. However, the high cost of chemicals and the time spent for such identifications, about four days, could generate serious consequences for the patients. Thus, the search for low cost spectroscopic methods which would allow a fast and reagentless discrimination of these microorganisms is extremely relevant. In this work, the main microorganisms that cause pharyngitis: S. aureus, S. pyogenes and Neisseria gonorrhoeae were studied. For each of the microorganisms 60 different dispersions were prepared using physiological solution as solvent and its Raman spectra were recorded. The 1D spectra obtained were similar, making it very difficult to differentiate the microorganisms. However, applying the 2D correlation method, it was possible to identify the microorganisms evaluated using the synchronous spectrum as "whole-organism fingerprinting" in a reduced time interval (˜10 h).

  13. Crystal Structure and Inhibition Studies of Transglutaminase from Streptomyces mobaraense*

    PubMed Central

    Yang, Ming-Te; Chang, Cheng-Hsiang; Wang, Jiou Ming; Wu, Tung Kung; Wang, Yu-Kuo; Chang, Chin-Yuan; Li, TienHsiung Thomas

    2011-01-01

    The crystal structure of the microbial transglutaminase (MTGase) zymogen from Streptomyces mobaraense has been determined at 1.9-Å resolution using the molecular replacement method based on the crystal structure of the mature MTGase. The overall structure of this zymogen is similar to that of the mature form, consisting of a single disk-like domain with a deep active cleft at the edge of the molecule. A major portion of the prosequence (45 additional amino acid residues at the N terminus of the mature transglutaminase) folds into an L-shaped structure, consisting of an extended N-terminal segment linked with a one-turn short helix and a long α-helix. Two key residues in the short helix of the prosequence, Tyr-12 and Tyr-16, are located on top of the catalytic triad (Cys-110, Asp-301, and His-320) to block access of the substrate acyl donors and acceptors. Biochemical characterization of the mature MTGase, using N-α-benzyloxycarbonyl-l-glutaminylglycine as a substrate, revealed apparent Km and kcat/Km values of 52.66 mm and 40.42 mm−1 min−1, respectively. Inhibition studies using the partial prosequence SYAETYR and homologous sequence SQAETYR showed a noncompetitive inhibition mechanism with IC50 values of 0.75 and 0.65 mm, respectively, but no cross-linking product formation. Nevertheless, the prosequence homologous oligopeptide SQAETQR, with Tyr-12 and Tyr-16 each replaced with Gln, exhibited inhibitory activity with the formation of the SQAETQR-monodansylcadaverine fluorophore cross-linking product (SQAETQR-C-DNS). MALDI-TOF tandem MS analysis of SQAETQR-C-DNS revealed molecular masses corresponding to those of NSQAETQC-C-DNS and C-DNS-NQRC sequences, suggesting the incorporation of C-DNS onto the C-terminal Gln residue of the prosequence homologous oligopeptide. These results support the putative functional roles of both Tyr residues in substrate binding and inhibition. PMID:21193394

  14. Structural Studies on a Glucosamine/Glucosaminide N-Acetyltransferase.

    PubMed

    Dopkins, Brandon J; Tipton, Peter A; Thoden, James B; Holden, Hazel M

    2016-08-16

    Glucosamine/glucosaminide N-acetyltransferase or GlmA catalyzes the transfer of an acetyl group from acetyl CoA to the primary amino group of glucosamine. The enzyme from Clostridium acetobutylicum is thought to be involved in cell wall rescue. In addition to glucosamine, GlmA has been shown to function on di- and trisaccharides of glucosamine as well. Here we present a structural and kinetic analysis of the enzyme. For this investigation, eight structures were determined to resolutions of 2.0 Å or better. The overall three-dimensional fold of GlmA places it into the tandem GNAT superfamily. Each subunit of the dimer folds into two distinct domains which exhibit high three-dimensional structural similarity. Whereas both domains bind acetyl CoA, it is the C-terminal domain that is catalytically competent. On the basis of the various structures determined in this investigation, two amino acid residues were targeted for further study: Asp 287 and Tyr 297. Although their positions in the active site suggested that they may play key roles in catalysis by functioning as active site bases and acids, respectively, this was not borne out by characterization of the D287N and Y297F variants. The kinetic properties revealed that both residues were important for substrate binding but had no critical roles as acid/base catalysts. Kinetic analyses also indicated that GlmA follows an ordered mechanism with acetyl CoA binding first followed by glucosamine. The product N-acetylglucosamine is then released prior to CoA. The investigation described herein provides significantly new information on enzymes belonging to the tandem GNAT superfamily. PMID:27348258

  15. Personality Structure among Centenarians: The Georgia Centenarian Study

    PubMed Central

    Davey, Adam; Siegler, Ilene C.; Martin, Peter; Costa, Paul T.; Poon, Leonard W.

    2016-01-01

    We demonstrate that observer-rated factor structure of personality in centenarians is congruent with the normative structure. Prevalence of cognitive impairment, which has previously been linked to changes in personality in younger samples, is high in this age group, requiring observer ratings to obtain valid data in a population-based context. Likewise, the broad range of cognitive functioning necessitates synthesis of results across multiple measures of cognitive performance. Data from 161 participants in the Georgia Centenarian Study (GCS, MAge = 100.3 years, 84% women, 20% African American, 40% community-dwelling, 30% low cognitive functioning) support strong overall correspondence with reference structure (full sample: .94; higher cognitive functioning: .94; lower cognitive functioning: .90). Centenarians with lower cognitive functioning are higher on neuroticism and lower on openness to experience, agreeableness, and conscientiousness. Facet-level differences (higher N1–N6: anxiety, hostility, depression, self-consciousness, impulsiveness, vulnerability to stress; lower E1: warmth, lower O4–O6: actions, ideas, values; lower A1, A3, A4: trust, altruism, compliance; C1, C5: competence, self-discipline) are also observed. Multivariate factor-level models indicate only neuroticism of the five broad factors predicts membership in cognitively impaired group; facet-level models showed that lower-order scales from three of the five domains were significant. Centenarians with: higher self-consciousness (N4), impulsiveness (N5), and deliberation (C6), but lower ideas (O5), compliance (A4), and self-discipline (C5) were more likely to be in the lower cognitive functioning category. Results present first normative population-based data for personality structure in centenarians and offer intriguing possibilities for the role of personality in cognitive impairment centered on neuroticism. PMID:26214097

  16. Raman study of phase transformation from diamond structure to wurtzite structure in the silicon nanowires

    NASA Astrophysics Data System (ADS)

    Shukla, A. K.; Dixit, Saurabh

    2016-07-01

    Hexagonal silicon has emerged as an exciting material due to its novel vibrational and electronic properties. Synthesis of the wurtzite silicon nanowires (w-SiNWs) is studied here using metal assisted chemical etching (MACE) technique. Stress induced in the SiNWs during wet chemical etching is attributed to formation of the w-SiNWs. Presence of the w-SiNWs is revealed by first-order and second-order Raman spectra. The effect of variation of deposition time of silver (catalyst) is explicitly studied for growth of w-SiNWs. The deposition time enhances the density of SiNWs in an island of vertically aligned SiNWs. Absorption coefficient studies of the w-SiNWs are also conducted using UV–vis spectroscopy as a function of deposition time. Increase in the absorption coefficient in SiNWs is noticed with increasing deposition time. The prominent quantum confinement along with stress and porosity is shown to be mainly responsible for the transformation from diamond structure to wurtzite structure in the silicon nanowires.

  17. A fuselage/tank structure study for actively cooled hypersonic cruise vehicles: Structural analysis

    NASA Technical Reports Server (NTRS)

    Baker, A. H.

    1975-01-01

    The effects of fuselage cross-section (circular and elliptical) and structural arrangement (integral and nonintegral tanks) on the performance of actively cooled hypersonic cruise vehicles was evaluated. It was found that integrally machined stiffening of the tank walls, while providing the most weight-efficient use of materials, results in higher production costs. Fatigue and fracture mechanics appeared to have little effect on the weight of the three study aircraft. The need for thermal strain relief through insulation is discussed. Aircraft size and magnitude of the internal pressure are seen to be significant factors in tank design.

  18. Structural studies of P-type ATPase–ligand complexes using an X-ray free-electron laser

    SciTech Connect

    Bublitz, Maike; Nass, Karol; Drachmann, Nikolaj D.; Markvardsen, Anders J.; Gutmann, Matthias J.; Barends, Thomas R. M.; Mattle, Daniel; Shoeman, Robert L.; Doak, R. Bruce; Boutet, Sébastien; Messerschmidt, Marc; Seibert, Marvin M.; Williams, Garth J.; Foucar, Lutz; Reinhard, Linda; Sitsel, Oleg; Gregersen, Jonas L.; Clausen, Johannes D.; Boesen, Thomas; Gotfryd, Kamil; Wang, Kai -Tuo; Olesen, Claus; Møller, Jesper V.; Nissen, Poul; Schlichting, Ilme

    2015-06-11

    Membrane proteins are key players in biological systems, mediating signalling events and the specific transport ofe.g.ions and metabolites. Consequently, membrane proteins are targeted by a large number of currently approved drugs. Understanding their functions and molecular mechanisms is greatly dependent on structural information, not least on complexes with functionally or medically important ligands. Structure determination, however, is hampered by the difficulty of obtaining well diffracting, macroscopic crystals. Here, the feasibility of X-ray free-electron-laser-based serial femtosecond crystallography (SFX) for the structure determination of membrane protein–ligand complexes using microcrystals of various native-source and recombinant P-type ATPase complexes is demonstrated. The data reveal the binding sites of a variety of ligands, including lipids and inhibitors such as the hallmark P-type ATPase inhibitor orthovanadate. By analyzing the resolution dependence of ligand densities and overall model qualities, SFX data quality metrics as well as suitable refinement procedures are discussed. Even at relatively low resolution and multiplicity, the identification of ligands can be demonstrated. This makes SFX a useful tool for ligand screening and thus for unravelling the molecular mechanisms of biologically active proteins.

  19. Structural studies of P-type ATPase–ligand complexes using an X-ray free-electron laser

    DOE PAGESBeta

    Bublitz, Maike; Nass, Karol; Drachmann, Nikolaj D.; Markvardsen, Anders J.; Gutmann, Matthias J.; Barends, Thomas R. M.; Mattle, Daniel; Shoeman, Robert L.; Doak, R. Bruce; Boutet, Sébastien; et al

    2015-06-11

    Membrane proteins are key players in biological systems, mediating signalling events and the specific transport ofe.g.ions and metabolites. Consequently, membrane proteins are targeted by a large number of currently approved drugs. Understanding their functions and molecular mechanisms is greatly dependent on structural information, not least on complexes with functionally or medically important ligands. Structure determination, however, is hampered by the difficulty of obtaining well diffracting, macroscopic crystals. Here, the feasibility of X-ray free-electron-laser-based serial femtosecond crystallography (SFX) for the structure determination of membrane protein–ligand complexes using microcrystals of various native-source and recombinant P-type ATPase complexes is demonstrated. The data revealmore » the binding sites of a variety of ligands, including lipids and inhibitors such as the hallmark P-type ATPase inhibitor orthovanadate. By analyzing the resolution dependence of ligand densities and overall model qualities, SFX data quality metrics as well as suitable refinement procedures are discussed. Even at relatively low resolution and multiplicity, the identification of ligands can be demonstrated. This makes SFX a useful tool for ligand screening and thus for unravelling the molecular mechanisms of biologically active proteins.« less

  20. Structural studies of P-type ATPase-ligand complexes using an X-ray free-electron laser.

    PubMed

    Bublitz, Maike; Nass, Karol; Drachmann, Nikolaj D; Markvardsen, Anders J; Gutmann, Matthias J; Barends, Thomas R M; Mattle, Daniel; Shoeman, Robert L; Doak, R Bruce; Boutet, Sébastien; Messerschmidt, Marc; Seibert, Marvin M; Williams, Garth J; Foucar, Lutz; Reinhard, Linda; Sitsel, Oleg; Gregersen, Jonas L; Clausen, Johannes D; Boesen, Thomas; Gotfryd, Kamil; Wang, Kai-Tuo; Olesen, Claus; Møller, Jesper V; Nissen, Poul; Schlichting, Ilme

    2015-07-01

    Membrane proteins are key players in biological systems, mediating signalling events and the specific transport of e.g. ions and metabolites. Consequently, membrane proteins are targeted by a large number of currently approved drugs. Understanding their functions and molecular mechanisms is greatly dependent on structural information, not least on complexes with functionally or medically important ligands. Structure determination, however, is hampered by the difficulty of obtaining well diffracting, macroscopic crystals. Here, the feasibility of X-ray free-electron-laser-based serial femtosecond crystallography (SFX) for the structure determination of membrane protein-ligand complexes using microcrystals of various native-source and recombinant P-type ATPase complexes is demonstrated. The data reveal the binding sites of a variety of ligands, including lipids and inhibitors such as the hallmark P-type ATPase inhibitor orthovanadate. By analyzing the resolution dependence of ligand densities and overall model qualities, SFX data quality metrics as well as suitable refinement procedures are discussed. Even at relatively low resolution and multiplicity, the identification of ligands can be demonstrated. This makes SFX a useful tool for ligand screening and thus for unravelling the molecular mechanisms of biologically active proteins. PMID:26175901

  1. Structural studies of P-type ATPase–ligand complexes using an X-ray free-electron laser

    PubMed Central

    Bublitz, Maike; Nass, Karol; Drachmann, Nikolaj D.; Markvardsen, Anders J.; Gutmann, Matthias J.; Barends, Thomas R. M.; Mattle, Daniel; Shoeman, Robert L.; Doak, R. Bruce; Boutet, Sébastien; Messerschmidt, Marc; Seibert, Marvin M.; Williams, Garth J.; Foucar, Lutz; Reinhard, Linda; Sitsel, Oleg; Gregersen, Jonas L.; Clausen, Johannes D.; Boesen, Thomas; Gotfryd, Kamil; Wang, Kai-Tuo; Olesen, Claus; Møller, Jesper V.; Nissen, Poul; Schlichting, Ilme

    2015-01-01

    Membrane proteins are key players in biological systems, mediating signalling events and the specific transport of e.g. ions and metabolites. Consequently, membrane proteins are targeted by a large number of currently approved drugs. Understanding their functions and molecular mechanisms is greatly dependent on structural information, not least on complexes with functionally or medically important ligands. Structure determination, however, is hampered by the difficulty of obtaining well diffracting, macroscopic crystals. Here, the feasibility of X-ray free-electron-laser-based serial femtosecond crystallography (SFX) for the structure determination of membrane protein–ligand complexes using microcrystals of various native-source and recombinant P-type ATPase complexes is demonstrated. The data reveal the binding sites of a variety of ligands, including lipids and inhibitors such as the hallmark P-type ATPase inhibitor orthovanadate. By analyzing the resolution dependence of ligand densities and overall model qualities, SFX data quality metrics as well as suitable refinement procedures are discussed. Even at relatively low resolution and multiplicity, the identification of ligands can be demonstrated. This makes SFX a useful tool for ligand screening and thus for unravelling the molecular mechanisms of biologically active proteins. PMID:26175901

  2. Structural studies of P-type ATPase–ligand complexes using an X-ray free-electron laser

    SciTech Connect

    Bublitz, Maike; Nass, Karol; Drachmann, Nikolaj D.; Markvardsen, Anders J.; Gutmann, Matthias J.; Barends, Thomas R. M.; Mattle, Daniel; Shoeman, Robert L.; Doak, R. Bruce; Boutet, Sébastien; Messerschmidt, Marc; Seibert, Marvin M.; Williams, Garth J.; Foucar, Lutz; Reinhard, Linda; Sitsel, Oleg; Gregersen, Jonas L.; Clausen, Johannes D.; Boesen, Thomas; Gotfryd, Kamil; Wang, Kai-Tuo; Olesen, Claus; Møller, Jesper V.; Nissen, Poul; Schlichting, Ilme

    2015-06-11

    Membrane proteins are key players in biological systems, mediating signalling events and the specific transport ofe.g.ions and metabolites. Consequently, membrane proteins are targeted by a large number of currently approved drugs. Understanding their functions and molecular mechanisms is greatly dependent on structural information, not least on complexes with functionally or medically important ligands. Structure determination, however, is hampered by the difficulty of obtaining well diffracting, macroscopic crystals. Here, the feasibility of X-ray free-electron-laser-based serial femtosecond crystallography (SFX) for the structure determination of membrane protein–ligand complexes using microcrystals of various native-source and recombinant P-type ATPase complexes is demonstrated. The data reveal the binding sites of a variety of ligands, including lipids and inhibitors such as the hallmark P-type ATPase inhibitor orthovanadate. By analyzing the resolution dependence of ligand densities and overall model qualities, SFX data quality metrics as well as suitable refinement procedures are discussed. Even at relatively low resolution and multiplicity, the identification of ligands can be demonstrated. This makes SFX a useful tool for ligand screening and thus for unravelling the molecular mechanisms of biologically active proteins.

  3. Performance Investigation of Proteomic Identification by HCD/CID Fragmentations in Combination with High/Low-Resolution Detectors on a Tribrid, High-Field Orbitrap Instrument.

    PubMed

    Tu, Chengjian; Li, Jun; Shen, Shichen; Sheng, Quanhu; Shyr, Yu; Qu, Jun

    2016-01-01

    The recently-introduced Orbitrap Fusion mass spectrometry permits various types of MS2 acquisition methods. To date, these different MS2 strategies and the optimal data interpretation approach for each have not been adequately evaluated. This study comprehensively investigated the four MS2 strategies: HCD-OT (higher-energy-collisional-dissociation with Orbitrap detection), HCD-IT (HCD with ion trap, IT), CID-IT (collision-induced-dissociation with IT) and CID-OT on Orbitrap Fusion. To achieve extensive comparison and identify the optimal data interpretation method for each technique, several search engines (SEQUEST and Mascot) and post-processing methods (score-based, PeptideProphet, and Percolator) were assessed for all techniques for the analysis of a human cell proteome. It was found that divergent conclusions could be made from the same dataset when different data interpretation approaches were used and therefore requiring a relatively fair comparison among techniques. Percolator was chosen for comparison of techniques because it performs the best among all search engines and MS2 strategies. For the analysis of human cell proteome using individual MS2 strategies, the highest number of identifications was achieved by HCD-OT, followed by HCD-IT and CID-IT. Based on these results, we concluded that a relatively fair platform for data interpretation is necessary to avoid divergent conclusions from the same dataset, and HCD-OT and HCD-IT may be preferable for protein/peptide identification using Orbitrap Fusion. PMID:27472422

  4. Performance Investigation of Proteomic Identification by HCD/CID Fragmentations in Combination with High/Low-Resolution Detectors on a Tribrid, High-Field Orbitrap Instrument

    PubMed Central

    Shen, Shichen; Sheng, Quanhu; Shyr, Yu; Qu, Jun

    2016-01-01

    The recently-introduced Orbitrap Fusion mass spectrometry permits various types of MS2 acquisition methods. To date, these different MS2 strategies and the optimal data interpretation approach for each have not been adequately evaluated. This study comprehensively investigated the four MS2 strategies: HCD-OT (higher-energy-collisional-dissociation with Orbitrap detection), HCD-IT (HCD with ion trap, IT), CID-IT (collision-induced-dissociation with IT) and CID-OT on Orbitrap Fusion. To achieve extensive comparison and identify the optimal data interpretation method for each technique, several search engines (SEQUEST and Mascot) and post-processing methods (score-based, PeptideProphet, and Percolator) were assessed for all techniques for the analysis of a human cell proteome. It was found that divergent conclusions could be made from the same dataset when different data interpretation approaches were used and therefore requiring a relatively fair comparison among techniques. Percolator was chosen for comparison of techniques because it performs the best among all search engines and MS2 strategies. For the analysis of human cell proteome using individual MS2 strategies, the highest number of identifications was achieved by HCD-OT, followed by HCD-IT and CID-IT. Based on these results, we concluded that a relatively fair platform for data interpretation is necessary to avoid divergent conclusions from the same dataset, and HCD-OT and HCD-IT may be preferable for protein/peptide identification using Orbitrap Fusion. PMID:27472422

  5. Expression of Neurotransmitter Transporters for Structural and Biochemical Studies

    PubMed Central

    Elbaz, Yael; Danieli, Tsafi; Kanner, Baruch I.; Schuldiner, Shimon

    2010-01-01

    Neurotransmitter transporters play essential roles in the process of neurotransmission. Vesicular neurotransmitter transporters mediate storage inside secretory vesicles in a process that involves the exchange of lumenal H+ for cytoplasmic transmitter. Retrieval of the neurotransmitter from the synaptic cleft catalyzed by sodium-coupled transporters is critical for the termination of the synaptic actions of the released neurotransmitter. Our current understanding of the mechanism of these transporters is based on functional and biochemical characterization but is lacking high-resolution structural information. Very few structures of membrane transport systems from mammalian origin have been solved to atomic resolution, mainly because of the difficulty in obtaining large amounts of purified protein. Development of high yield heterologous expression systems suitable for mammalian neurotransmitter transporters is essential to enable the production of purified protein for structural studies. Such a system makes possible also the production of mutants that can be used in biochemical and biophysical studies. We describe here a screen for the expression of the vesicular monoamine transporter 2 (VMAT2) in cell-free and baculovirus expression systems and discuss the expression of VMAT2 in other systems as well (bacterial, yeast and mammalian cell lines). After screening and optimization, we achieved high yield (2–2.5 mg/liter) expression of functional VMAT2 in insect cells. The system was also used for the expression of three additional plasma membrane neurotransmitter transporters. All were functional and expressed to high levels. Our results demonstrate the advantages of the baculovirus expression system for the expression of mammalian neurotransmitter transporters in a functional state. PMID:20566324

  6. Microstructure correlation in high-strength steels with continuous stiffness mode nanoindentation results. High-resolution vs. low-resolution nanoindentation

    NASA Astrophysics Data System (ADS)

    Hackney, Stephen A.; Bradley, John R.; Wood, Thomas D.; Miskioglu, Ibrahim

    2013-04-01

    This study utilizes instrumented nanoindentation to compare the mechanical response of a transformation-induced plasticity (TRIP) steel to that of a quench and partition steel (QP). The nanoindenter was operated using continuous stiffness mode, and the microstructure under the indent revealed by chemical etching was examined. Examination of the microstructure in the indents by scanning electron microscopy allows a direct correlation with nanoindentation properties. It is found that the hardness measured at an indentation depth of 1.1 μm is, on average, significantly greater in the QP steel than in the TRIP steel. The continuous hardness measurement also allows the microstructure observed at the center of the indent to be correlated with the hardness values when indentation depths are <0.1 μm. This high-resolution hardness measurement allows for a direct comparison of mechanical response for the individual retained austenite phase particles in the TRIP steel with the strengthening microconstituent in the QP steel. With this methodology, the surprising result is that the TRIP retained austenite particles have a higher hardness than the QP hardening microconstituent. It is proposed that the resolution of the apparent disagreement between the hardness measurements obtained at 1.1 μm depth (QP has the higher hardness) and the 0.1-μm depth hardness measurements of the microconstituents containing retained austenite (TRIP has the higher hardness) lies in the volume fraction of the microconstituent as the QP has a two- to threefold higher volume fraction of hardening phase as compared to TRIP.

  7. Computational study of hydroxyapatite structures, properties and defects

    NASA Astrophysics Data System (ADS)

    Bystrov, V. S.; Coutinho, J.; Bystrova, A. V.; Dekhtyar, Yu D.; Pullar, R. C.; Poronin, A.; Palcevskis, E.; Dindune, A.; Alkan, B.; Durucan, C.; Paramonova, E. V.

    2015-03-01

    Hydroxyapatite (HAp) was studied from a first principle approach using the local density approximation (LDA) method in AIMPRO code, in combination with various quantum mechanical (QM) and molecular mechanical (MM) methods from HypemChem 7.5/8.0. The data obtained were used for studies of HAp structures, the physical properties of HAp (density of electronic states—DOS, bulk modulus etc) and defects in HAp. Computed data confirmed that HAp can co-exist in different phases—hexagonal and monoclinic. Ordered monoclinic structures, which could reveal piezoelectric properties, are of special interest. The data obtained allow us to characterize the properties of the following defects in HAp: O, H and OH vacancies; H and OH interstitials; substitutions of Ca by Mg, Sr, Mn or Se, and P by Si. These properties reveal the appearance of additional energy levels inside the forbidden zone, shifts of the top of the valence band or the bottom of the conduction band, and subsequent changes in the width of the forbidden zone. The data computed are compared with other known data, both calculated and experimental, such as alteration of the electron work functions under different influences of various defects and treatments, obtained by photoelectron emission. The obtained data are very useful, and there is an urgent need for such analysis of modified HAp interactions with living cells and tissues, improvement of implant techniques and development of new nanomedical applications.

  8. Studying Radiation Damage in Structural Materials by Using Ion Accelerators

    NASA Astrophysics Data System (ADS)

    Hosemann, Peter

    2011-02-01

    Radiation damage in structural materials is of major concern and a limiting factor for a wide range of engineering and scientific applications, including nuclear power production, medical applications, or components for scientific radiation sources. The usefulness of these applications is largely limited by the damage a material can sustain in the extreme environments of radiation, temperature, stress, and fatigue, over long periods of time. Although a wide range of materials has been extensively studied in nuclear reactors and neutron spallation sources since the beginning of the nuclear age, ion beam irradiations using particle accelerators are a more cost-effective alternative to study radiation damage in materials in a rather short period of time, allowing researchers to gain fundamental insights into the damage processes and to estimate the property changes due to irradiation. However, the comparison of results gained from ion beam irradiation, large-scale neutron irradiation, and a variety of experimental setups is not straightforward, and several effects have to be taken into account. It is the intention of this article to introduce the reader to the basic phenomena taking place and to point out the differences between classic reactor irradiations and ion irradiations. It will also provide an assessment of how accelerator-based ion beam irradiation is used today to gain insight into the damage in structural materials for large-scale engineering applications.

  9. Magnetization reversal studies in structurally tailored cobalt nanowires

    NASA Astrophysics Data System (ADS)

    Kaur, Daljit; Chaudhary, Sujeet; Pandya, Dinesh K.; Gupta, Rekha; Kotnala, R. K.

    2013-10-01

    Cobalt nanowires (NWs) having hcp crystal structure are structurally tailored for different preferred orientations (PO) of (0002), (101¯0), (112¯0) and (101¯1) by varying bath temperature and bath concentration in commercially available 50 nm pore diameter polycarbonate (PCT) and 20 nm pore diameter anodic alumina (AAO) membranes. The magnetization studies show orientation dependent competition of magneto-crystalline anisotropy with shape anisotropy. The large effective anisotropy, Keff (along longitudinal direction) of 1.42×106 erg/cc is observed in (0002) PO NWs, which changes sign (-1.50×106 erg/cc) in (101¯0) PO NWs. The angular dependence of coercivity [HC(θ)] in (0002) oriented Co NWs exhibits a non-monotonic behavior in both the 50 nm and 20 nm samples. The fitting of HC(θ) data reveals that the magnetization reversal mechanism initially takes place by curling and subsequently changes to coherent rotation mode after a certain transition angle, which is higher in case of denser NW array. This increase in transition angle can be attributed to the increased magneto-static interactions in the AAO membrane array having 103 times higher NW areal-density than that in PCT membrane array. Role of dipolar/ magnetostatic anisotropy studied by varying NW areal-density and NW diameter.

  10. Study of wound dressing structure and hydration/dehydration properties

    NASA Astrophysics Data System (ADS)

    Lugão, A. B.; Machado, L. D. B.; Miranda, L. F.; Alvarez, M. R.; Rosiak, J. M.

    1998-06-01

    Hydrogels manufactured by radio-induced crosslinking and simultaneous sterilisation of hydrogels of PVP, PEG and agar, according to the Rosiak method, have many desirable properties for using as wound dressings. However, some properties need to be improved or better controlled. The membranes need to be strong enough to be freely used. Another important property to be controlled is the capacity of absorption of exudate and the kinetics of drying. Therefore, it was necessary to understand the role of main parameters (agar, PVP, PEG concentration and dose) in the structure of the net and in the hydration and dehydration properties. The structure of the membranes was studied by sol analysis and the hydrating/dehydrating properties were studied by isothermal thermogravimetric analysis. The gel content for all samples were always in agreement with expected values considering that only PVP undergoes crosslinking. The hydrating and dehydration results did not show variation with the tested parameters. It was concluded that the network was solely composed of crosslinked PVP plasticezed by the other compounds. The properties of hydration/dehydration is related rather to diffusion than to capillarity or osmose and to the chemical retention of water in the polymeric matrix.

  11. Nucleon Resonance Structure Studies via Exclusive KY Electroproduction

    NASA Astrophysics Data System (ADS)

    Carman, Daniel S.

    2016-06-01

    Studying the structure of excited nucleon states employing the electroproduction of exclusive reactions is an important avenue for exploring the nature of the non-perturbative strong interaction. The electrocouplings of N^* states in the mass range below 1.8 GeV have been determined from analyses of CLAS π N , η N , and π π N data. This work has made it clear that consistent results from independent analyses of several exclusive channels with different couplings and non-resonant backgrounds but the same N^* electro-excitation amplitudes, is essential to have confidence in the extracted results. In terms of hadronic coupling, many high-lying N^* states preferentially decay through the π π N channel instead of π N . Data from the KY channels will therefore be critical to provide an independent analysis to compare the extracted electrocouplings for the high-lying N^* states against those determined from the π N and π π {N} channels. A program to study excited N^* state structure in both non-strange and strange exclusive electroproduction channels using CLAS12 will measure differential cross sections and polarization observables to be used as input to extract the γ _v{{NN}}^* electrocoupling amplitudes for the most prominent N^* states in the range of invariant energy W up 3 GeV in the virtually unexplored domain of momentum transfers Q^2 up to 12 GeV^2.

  12. Fine-structure studies of experimental skeletal muscle trauma.

    PubMed Central

    Paddle, B. M.; Freeman, S. E.; Mawson, I.; Graham, H.

    1981-01-01

    A study was made of damage to skeletal muscle caused by a high-velocity rifle bullet. Such damage extends peripherally from the permanent wound cavity and is focal in nature. A fine-structure investigation of this region suggests that some components of the muscle are more susceptible to the wounding process than others. The sarcoplasmic reticulum appeared most sensitive and areas as far as 3 cm from the wound cavity frequently showed gross vacuolization. Mitochrondrial damage was seen, but only in areas where there was also damage to myofibrils and the microvasculature. Focal capillary leakage up to 3 cm from the wound cavity was demonstrated in an earlier study by the use of a fluorescein-labelled dextran (Paddle and Freeman, 1979). This finding was confirmed. A possible correlate at the fine structural level was swelling of te capillary endothelial cells, which occurred in the absence of other signs of microvascular damage. Damage to the endothelial junctions was not observed, even in severely damaged tissue. Intravascular colloidal carbon escaped into the extravascular space only when the microvasculature was fractured. The relationship of these findings to macroscopic damage is discussed. Images Fig. 1 Fig. 2 Fig. 3 Fig. 4 Fig. 5 Fig. 6 Fig. 7 Fig. 8 Fig. 9 PMID:7326215

  13. Deployable-erectable trade study for space station truss structures

    NASA Technical Reports Server (NTRS)

    Mikulas, M. M., Jr.; Wright, A. S., Jr.; Bush, H. G.; Watson, J. J.; Dean, E. B.; Twigg, L. T.; Rhodes, M. D.; Cooper, P. A.; Dorsey, J. T.; Lake, M. S.

    1985-01-01

    The results of a trade study on truss structures for constructing the space station are presented. Although this study was conducted for the reference gravity gradient space station, the results are generally applicable to other configurations. The four truss approaches for constructing the space station considered in this paper were the 9 foot single fold deployable, the 15 foot erectable, the 10 foot double fold tetrahedral, and the 15 foot PACTRUSS. The primary rational for considering a 9 foot single-fold deployable truss (9 foot is the largest uncollapsed cross-section that will fit in the Shuttle cargo bay) is that of ease of initial on-orbit construction and preintegration of utility lines and subsystems. The primary rational for considering the 15 foot erectable truss is that the truss bay size will accommodate Shuttle size payloads and growth of the initial station in any dimension is a simple extension of the initial construction process. The primary rational for considering the double-fold 10 foot tetrahedral truss is that a relatively large amount of truss structure can be deployed from a single Shuttle flight to provide a large number of nodal attachments which present a pegboard for attaching a wide variety of payloads. The 15 foot double-fold PACTRUSS was developed to incorporate the best features of the erectable truss and the tetrahedral truss.

  14. Electronic Structure Study of Singlet Fission in Tetracene Derivatives.

    PubMed

    Casanova, David

    2014-01-14

    A detailed theoretical study of the singlet fission process in tetracene and two of its derivatives, that is 5,12-diphenyltetracene (DPT) and rubrene, is presented. This work aims to unravel the intricacies and the differences of their singlet fission mechanism by means of electronic structure calculations using molecular and cluster models and a variety of computational tools. Although the electronic structure at the molecular level is very similar for the three compounds, their different crystal packing has important consequences in their ability to produce two triplet states from a single exciton. The results obtained indicate that the lowest singlet is found to delocalize at least over seven molecules. Computed relative energies rule out the presence of charge transfer (CT) states as intermediates in a two-step mechanism in all cases. On the other hand, CT states do play a role as mediators, specially in tetracene. They decisively participate in the coupling between single and multiexcitonic states through second-order contributions. Finally, the present study pinpoints that the transition from the optically allowed exciton to the dark multiexciton state might be facilitated by intramolecular motion toward the lowest excited singlet geometry. PMID:26579913

  15. Gammasphere and Orruba:. Dual Detectors for Experimental Structure Studies

    NASA Astrophysics Data System (ADS)

    Ratkiewicz, A.; Cizewski, J. A.; Hardy, S.; Howard, M. E.; Manning, B.; Shand, C. M.; Pain, S. D.; Bardayan, D. W.; Matoš, M.; Blackmon, J. C.; Carpenter, M. P.; Lister, C. J.; Seweryniak, D.; Zhu, S.; Chipps, K. A.; Jones, K. L.; Kozub, R. L.; Peters, W. A.

    2014-09-01

    An outstanding question in nuclear structure is the evolution of single-neutron strength in open-shell neutron-rich nuclei. In the near term, accelerated beams of 252Cf fission fragments will be available with the ATLAS facility at Argonne National Laboratory through the CARIBU initiative. To exploit these beams, the Oak Ridge Rutgers University Barrel Array (ORRUBA) of positionsensitive silicon strip detectors is being coupled to the Gammasphere array of Compton-suppressed HPGe detectors. ORRUBA will be supplemented with up to four annular arrays of silicon strip detectors at backward and forward angles. The realization of this effort will enable high resolution studies of single-neutron excitations populated in (d,p) and (d,t) reaction studies in inverse kinematics with open-shell 252Cf fission fragment beams through the coincident detection of γ rays and particles.

  16. Automated Real-Space Refinement of Protein Structures Using a Realistic Backbone Move Set

    PubMed Central

    Haddadian, Esmael J.; Gong, Haipeng; Jha, Abhishek K.; Yang, Xiaojing; DeBartolo, Joe; Hinshaw, James R.; Rice, Phoebe A.; Sosnick, Tobin R.; Freed, Karl F.

    2011-01-01

    Crystals of many important biological macromolecules diffract to limited resolution, rendering accurate model building and refinement difficult and time-consuming. We present a torsional optimization protocol that is applicable to many such situations and combines Protein Data Bank-based torsional optimization with real-space refinement against the electron density derived from crystallography or cryo-electron microscopy. Our method converts moderate- to low-resolution structures at initial (e.g., backbone trace only) or late stages of refinement to structures with increased numbers of hydrogen bonds, improved crystallographic R-factors, and superior backbone geometry. This automated method is applicable to DNA-binding and membrane proteins of any size and will aid studies of structural biology by improving model quality and saving considerable effort. The method can be extended to improve NMR and other structures. Our backbone score and its sequence profile provide an additional standard tool for evaluating structural quality. PMID:21843481

  17. Filamented ion tail structures at Titan: A hybrid simulation study

    NASA Astrophysics Data System (ADS)

    Feyerabend, Moritz; Simon, Sven; Motschmann, Uwe; Liuzzo, Lucas

    2015-11-01

    This study investigates the processes that lead to the detection of split signatures in ion density during several crossings of the Cassini spacecraft through Titan's mid-range plasma tail (T9, T63, and T75). During each of these flybys, the Cassini Plasma Spectrometer detected Titan's ionospheric ion population twice; i.e., the spacecraft passed through two spatially separated regions where cold ions were detected, with the regions also being dominated by ions of different masses in the case of T9. Whether this filamented tail structure is an omnipresent feature of Titan's plasma interaction or a result of non-stationary upstream conditions during specific flybys is still unclear. To explain these features, we apply the hybrid simulation code AIKEF (kinetic ions and fluid electrons). Our model includes chemical reactions as well as a realistic photoionization model for a sophisticated description of the ionospheric composition of Titan. Our simulations show that the filamentation of Titan's tail is indeed a common feature of the moon's plasma interaction. Light ionospheric species escape along draped magnetic field lines to form a parabolically shaped filament structure, which is mainly seen in planes that contain the upstream magnetospheric magnetic field and the upstream flow direction. In addition, transport of ions of all species from the ramside towards downstream produces a cone structure behind Titan, with a region of decreased density inside and filaments of 1-2 RT (RT=2575 km) thickness and enhanced density at the surface of the cone. Spacecraft trajectories that penetrate these structures allow for the detection of split signatures in the tail. The orientation of the upstream magnetic field and plasma flow as well as local time effects (i.e., Titan's orbital position) influence the location of the filaments in the tail and can also cause asymmetries in their sizes and densities. The detection of the split signatures along a spacecraft trajectory may

  18. Control Of Flexible Structures-2 (COFS-2) flight control, structure and gimbal system interaction study

    NASA Technical Reports Server (NTRS)

    Fay, Stanley; Gates, Stephen; Henderson, Timothy; Sackett, Lester; Kirchwey, Kim; Stoddard, Isaac; Storch, Joel

    1988-01-01

    The second Control Of Flexible Structures Flight Experiment (COFS-2) includes a long mast as in the first flight experiment, but with the Langley 15-m hoop column antenna attached via a gimbal system to the top of the mast. The mast is to be mounted in the Space Shuttle cargo bay. The servo-driven gimbal system could be used to point the antenna relative to the mast. The dynamic interaction of the Shuttle Orbiter/COFS-2 system with the Orbiter on-orbit Flight Control System (FCS) and the gimbal pointing control system has been studied using analysis and simulation. The Orbiter pointing requirements have been assessed for their impact on allowable free drift time for COFS experiments. Three fixed antenna configurations were investigated. Also simulated was Orbiter attitude control behavior with active vernier jets during antenna slewing. The effect of experiment mast dampers was included. Control system stability and performance and loads on various portions of the COFS-2 structure were investigated. The study indicates possible undesirable interaction between the Orbiter FCS and the flexible, articulated COFS-2 mast/antenna system, even when restricted to vernier reaction jets.

  19. Structural basis of AMPK regulation by adenine nucleotides and glycogen

    DOE PAGESBeta

    Li, Xiaodan; Wang, Lili; Zhou, X. Edward; Ke, Jiyuan; de Waal, Parker W.; Gu, Xin; Tan, M. H. Eileen; Wang, Dongye; Wu, Donghai; Xu, H. Eric; et al

    2014-11-21

    AMP-activated protein kinase (AMPK) is a central cellular energy sensor and regulator of energy homeostasis, and a promising drug target for the treatment of diabetes, obesity, and cancer. Here we present low-resolution crystal structures of the human α1β2γ1 holo-AMPK complex bound to its allosteric modulators AMP and the glycogen-mimic cyclodextrin, both in the phosphorylated (4.05 Å) and non-phosphorylated (4.60 Å) state. In addition, we have solved a 2.95 Å structure of the human kinase domain (KD) bound to the adjacent autoinhibitory domain (AID) and have performed extensive biochemical and mutational studies. Altogether, these studies illustrate an underlying mechanism of allostericmore » AMPK modulation by AMP and glycogen, whose binding changes the equilibria between alternate AID (AMP) and carbohydrate-binding module (glycogen) interactions.« less

  20. Structural basis of AMPK regulation by adenine nucleotides and glycogen

    PubMed Central

    Li, Xiaodan; Wang, Lili; Zhou, X Edward; Ke, Jiyuan; de Waal, Parker W; Gu, Xin; Tan, M H Eileen; Wang, Dongye; Wu, Donghai; Xu, H Eric; Melcher, Karsten

    2015-01-01

    AMP-activated protein kinase (AMPK) is a central cellular energy sensor and regulator of energy homeostasis, and a promising drug target for the treatment of diabetes, obesity, and cancer. Here we present low-resolution crystal structures of the human α1β2γ1 holo-AMPK complex bound to its allosteric modulators AMP and the glycogen-mimic cyclodextrin, both in the phosphorylated (4.05 Å) and non-phosphorylated (4.60 Å) state. In addition, we have solved a 2.95 Å structure of the human kinase domain (KD) bound to the adjacent autoinhibitory domain (AID) and have performed extensive biochemical and mutational studies. Together, these studies illustrate an underlying mechanism of allosteric AMPK modulation by AMP and glycogen, whose binding changes the equilibria between alternate AID (AMP) and carbohydrate-binding module (glycogen) interactions. PMID:25412657

  1. Structural basis of AMPK regulation by adenine nucleotides and glycogen

    SciTech Connect

    Li, Xiaodan; Wang, Lili; Zhou, X. Edward; Ke, Jiyuan; de Waal, Parker W.; Gu, Xin; Tan, M. H. Eileen; Wang, Dongye; Wu, Donghai; Xu, H. Eric; Melcher, Karsten

    2014-11-21

    AMP-activated protein kinase (AMPK) is a central cellular energy sensor and regulator of energy homeostasis, and a promising drug target for the treatment of diabetes, obesity, and cancer. Here we present low-resolution crystal structures of the human α1β2γ1 holo-AMPK complex bound to its allosteric modulators AMP and the glycogen-mimic cyclodextrin, both in the phosphorylated (4.05 Å) and non-phosphorylated (4.60 Å) state. In addition, we have solved a 2.95 Å structure of the human kinase domain (KD) bound to the adjacent autoinhibitory domain (AID) and have performed extensive biochemical and mutational studies. Altogether, these studies illustrate an underlying mechanism of allosteric AMPK modulation by AMP and glycogen, whose binding changes the equilibria between alternate AID (AMP) and carbohydrate-binding module (glycogen) interactions.

  2. Structural and thermodynamic principles of viral packaging.

    PubMed

    Petrov, Anton S; Harvey, Stephen C

    2007-01-01

    Packaging of genetic material inside a capsid is one of the major processes in the lifecycle of bacteriophages. To establish the basic principles of packing double-stranded DNA into a phage, we present a low-resolution model of bacteriophage varphi29 and report simulations of DNA packaging. The simulations show excellent agreement with available experimental data, including the forces of packaging and the average structures seen in cryo-electron microscopy. The conformation of DNA inside the bacteriophage is primarily determined by the shape of the capsid and the elastic properties of DNA, but the energetics of packaging are dominated by electrostatic repulsions and the large entropic penalty associated with DNA confinement. In this slightly elongated capsid, the DNA assumes a folded toroidal conformation, rather than a coaxial spool. The model can be used to study packaging of other bacteriophages with different shapes under a range of environmental conditions. PMID:17223529

  3. Characterization of adhesive from oysters: A structural and compositional study

    NASA Astrophysics Data System (ADS)

    Alberts, Erik

    The inability for man-made adhesives to set in wet or humid environments is an ongoing challenging the design of biomedical and marine adhesive materials. However, we see that nature has already overcome this challenge. Mussels, barnacles, oysters and sandcastle worms all have unique mechanisms by which they attach themselves to surfaces. By understanding what evolution has already spent millions of years perfecting, we can design novel adhesive materials inspired by nature's elegant designs. The well-studied mussel is currently the standard for design of marine inspired biomimetic polymers. In the work presented here, we aim to provide new insights into the adhesive produced by the eastern oyster, Crassostrea virginica. Unlike the mussel, which produces thread-like plaques comprised of DOPA containing-protein, the oyster secretes an organic-inorganic hybrid adhesive as it settles and grows onto a surface. This form of adhesion renders the oyster to be permanently fixed in place. Over time, hundreds of thousands of oyster grow and agglomerate to form extensive reef structures. These reefs are not only essential to survival of the oyster, but are also vital to intertidal ecosystems. While the shell of the oyster has been extensively studied, curiously, only a few conflicting insights have been made into the nature of the adhesive and contact zone between shell and substrate, and even lesfs information has been ascertained on organic and inorganic composition. In this work, we provide microscopy and histochemical studies to characterize the structure and composition of the adhesive, using oyster in the adult and juvenile stages of life. Preliminary work on extracting and characterizing organic components through collaborative help with solid-state NMR (SSNMR) and proteomics are also detailed here. We aim to provide a full, comprehensive characterization of oyster adhesive so that in the future, we may apply what we learn to the design of new materials.

  4. A study of Hot Flow Anomalies and their internal structure

    NASA Astrophysics Data System (ADS)

    Shestakov, Artyom; Vaisberg, Oleg

    Hot Flow Anomalies (HFAs) were studied for long time. Here we attempt to study internal structure of HFAs. Our study is based on the Interball Tail Probe data. We used data from ion-spectrometer SCA-1, magnetic field measurements from MIF and ELECTRON spectrometer measurements. We have chosen five anomalies for our investigation on the basis of well resolved structure. We calculated displacement velocity along bow shock, flow velocities within HFA and compared convection patterns within them. We checked the main criteria of HFA formation: motional electric field direction was directed toward current sheet at least at one side of it (except one case), bow shock was quasi-perpendicular at least at one side of HFA, and angle between current sheet normal and solar wind velocity was large. Convection velocities of plasma within HFA were calculated by subtracting average velocity from measured ion velocities along spacecraft trajectory through anomaly. These convection velocities, viewed in coordinate system determined by shock normal and calculated IMF current sheet normal, clearly show separation of HFA region in 3 parts: leading part, narrow central part, and trailing part. HFAs we analyzed can be separated in two groups according to pattern of convection velocities. First type of HFAs have velocities directed from central region and circulation in leading and trailing parts. Second type of HFAs show predominant motion along the current sheet. There also other differences between these two types of HFA that are discussed in presentation. Judging from plasma convection pattern within HFAs received additional evidence that central region is the source of energy and momentum near interplanetary current sheet crossing location. We calculated balance of energy within HFA using momentum equation to estimate what amount of reflected particles is needed for central region to be the energy source.

  5. Theoretical studies in nuclear reactions and nuclear structure

    SciTech Connect

    Not Available

    1992-05-01

    Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon's mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon's mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon's mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e{sup +}e{sup {minus}} problem and heavy ion dynamics.

  6. Theoretical studies in nuclear reactions and nuclear structure. Progress report

    SciTech Connect

    Not Available

    1992-05-01

    Research in the Maryland Nuclear Theory Group focusses on problems in four basic areas of current relevance. Hadrons in nuclear matter; the structure of hadrons; relativistic nuclear physics and heavy ion dynamics and related processes. The section on hadrons in nuclear matter groups together research items which are aimed at exploring ways in which the properties of nucleons and the mesons which play a role in the nuclear force are modified in the nuclear medium. A very interesting result has been the finding that QCD sum rules supply a new insight into the decrease of the nucleon`s mass in the nuclear medium. The quark condensate, which characterizes spontaneous chiral symmetry breaking of the late QCD vacuum, decreases in nuclear matter and this is responsible for the decrease of the nucleon`s mass. The section on the structure of hadrons contains progress reports on our research aimed at understanding the structure of the nucleon. Widely different approaches are being studied, e.g., lattice gauge calculations, QCD sum rules, quark-meson models with confinement and other hedgehog models. A major goal of this type of research is to develop appropriate links between nuclear physics and QCD. The section on relativistic nuclear physics represents our continuing interest in developing an appropriate relativistic framework for nuclear dynamics. A Lorentz-invariant description of the nuclear force suggests a similar decrease of the nucleon`s mass in the nuclear medium as has been found from QCD sum rules. Work in progress extends previous successes in elastic scattering to inelastic scattering of protons by nuclei. The section on heavy ion dynamics and related processes reports on research into the e{sup +}e{sup {minus}} problem and heavy ion dynamics.

  7. A statistical study of magnetopause structures: Tangential versus rotational discontinuities

    NASA Astrophysics Data System (ADS)

    Chou, Y.-C.; Hau, L.-N.

    2012-08-01

    A statistical study of the structure of Earth's magnetopause is carried out by analyzing two-year AMPTE/IRM plasma and magnetic field data. The analyses are based on the minimum variance analysis (MVA), the deHoffmann-Teller (HT) frame analysis and the Walén relation. A total of 328 magnetopause crossings are identified and error estimates associated with MVA and HT frame analyses are performed for each case. In 142 out of 328 events both MVA and HT frame analyses yield high quality results which are classified as either tangential-discontinuity (TD) or rotational-discontinuity (RD) structures based only on the Walén relation: Events withSWA ≤ 0.4 (SWA ≥ 0.5) are classified as TD (RD), and rest (with 0.4 < SWA < 0.5) is classified as "uncertain," where SWA refers to the Walén slope. With this criterion, 84% of 142 events are TDs, 12% are RDs, and 4% are uncertain events. There are a large portion of TD events which exhibit a finite normal magnetic field component Bnbut have insignificant flow as compared to the Alfvén velocity in the HT frame. Two-dimensional Grad-Shafranov reconstruction of forty selected TD and RD events show that single or multiple X-line accompanied with magnetic islands are common feature of magnetopause current. A survey plot of the HT velocity associated with TD structures projected onto the magnetopause shows that the flow is diverted at the subsolar point and accelerated toward the dawn and dusk flanks.

  8. Emulation to simulate low resolution atmospheric data

    SciTech Connect

    Hebbur Venkata Subba Rao, Vishwas; Archibald, Richard K; Evans, Katherine J

    2012-08-01

    Climate simulations require significant compute power, they are complex and therefore it is time consuming to simulate them. We have developed an emulator to simulate unknown climate datasets. The emulator uses stochastic collocation and multi-dimensional in- terpolation to simulate the datasets. We have used the emulator to determine various physical quantities such as temperature, short and long wave cloud forcing, zonal winds etc. The emulation gives results which are very close to those obtained by simulations. The emulator was tested on 2 degree atmospheric datasets. The work evaluates the pros and cons of evaluating the mean first and inter- polating and vice versa. To determine the physical quantities, we have assumed them to be a function of time, longitude, latitude and a random parameter. We have looked at parameters that govern high stable clouds, low stable clouds, timescale for convection etc. The emulator is especially useful as it requires negligible compute times when compared to the simulation itself.

  9. Frequency domain effects of low resolution digitization

    NASA Astrophysics Data System (ADS)

    Law, Eugene L.

    Some effects of minimizing the transmitted bandwidth by quantizing to a small number of bits are discussed. Measured performance is presented for four different input signals and one-,three-, and eight-bit quantization. The signals are amplitude modulation, angle modulation, sum of sine waves, and frequency sweep. The analysis are performed using either fast Fourier transforms or a Kay DSP sonograph. The effective dynamic ranges of one- and three-bit quantization are shown to be a function of the input signal characteristics. One- and three-bit quantizations perform best for angle modulated signals and worst for amplitude modulated signals.

  10. X-ray structures and computational studies of several cathinones

    NASA Astrophysics Data System (ADS)

    Nycz, Jacek E.; Malecki, Grzegorz; Zawiazalec, Marcin; Pazdziorek, Tadeusz

    2011-09-01

    2-(Ethylamino)-1-(4-methylphenyl)propan-1-one (shortly named 4-MEC) ( 1a), 1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one (shortly named methylone or 3,4-methylenedioxymethcathinone) ( 1b), 1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-one ( 1c), 2-methylamino-1-(4-methylphenyl)propan-1-one (shortly named mephedrone; 4-MMC or 4-methylmethcathinone) ( 1d) and 2-(methylamino)-1-phenylbutan-1-one (shortly named buphedrone) ( 1e) and their aminium salts ( 2a-e), are examples of cathinones which were characterized by FTIR, UV-Vis, multinuclear NMR spectroscopy. By single crystal X-ray diffraction method structures of 2a, 2b, 2c and 2d were determined. NMR solution spectra showed readily diagnostic H-1 and C-13 signals from methyl, ethyl, N-methyl or N-ethyl groups. The diastereotopic methylene protons of 1a appear as an ABX 3, and 1e and 2e appear as an ABMX 3 system. The geometries of the studied compounds were optimized in singlet states using the density functional theory (DFT) method with B3LYP functional. Electronic spectra were calculated by TDDFT method. In general, the predicted bond lengths and angles are in good agreement with the values based on the X-ray crystal structure data.

  11. Nuclear Structure Studies at the Future FAIR facility

    SciTech Connect

    Rubio, Berta

    2010-04-26

    This article is intended to be an introduction to studies of nuclear structure at the future FAIR facility. It addresses interested readers not necessarily expert in the field. It outlines the physics aims and experiments to be carried out at FAIR in the field of nuclear structure and astrophysics. Starting with a brief description of what can be achieved in experiments with intense, high quality stable beams the article leads the reader to how beams of unstable radioactive nuclei will be produced and exploited at FAIR. The characteristics of the beams from the main separation device, the Super-FRS, are outlined and the limitations they impose on experiment are discussed. The various setups at the three experimental branches associated with the Super-FRS are described. The aims of the various experimental setups, how they complement each other and the physics they will address are all explained. The concept of the r-process of nucleosynthesis is outlined at the beginning and used as a running example of how useful it will be to be able to carry out experiments with beams of short-lived, exotic ions.

  12. The Challenge of Producing Ubiquitinated Proteins for Structural Studies

    PubMed Central

    Faggiano, Serena; Pastore, Annalisa

    2014-01-01

    Protein ubiquitination is an important post-translational modification involved in several essential signalling pathways. It has different effects on the target protein substrate, i.e., it can trigger the degradation of the protein in the proteasome, change the interactions of the modified protein with its partners, or affect its localization and activity. In order to understand the molecular mechanisms underlying the consequences of protein ubiquitination, scientists have to face the challenging task of producing ubiquitinated proteins for structural characterization with X-ray crystallography and/or nuclear magnetic resonance (NMR) spectroscopy. These techniques require milligrams of homogeneous samples of high purity. The strategies proposed so far for the production of ubiquitinated proteins can be divided into two groups, i.e., chemical (or non-enzymatic) and enzymatic methodologies. In this review, we summarize the still very sparse examples available in the literature that describe successful production of ubiquitinated proteins amenable for biochemical and structural studies, and discuss advantages and disadvantages of the techniques proposed. We also give a perspective of the direction in which the field might evolve. PMID:24926903

  13. A Study of Flexible Composites for Expandable Space Structures

    NASA Technical Reports Server (NTRS)

    Scotti, Stephen J.

    2016-01-01

    Payload volume for launch vehicles is a critical constraint that impacts spacecraft design. Deployment mechanisms, such as those used for solar arrays and antennas, are approaches that have successfully accommodated this constraint, however, providing pressurized volumes that can be packaged compactly at launch and expanded in space is still a challenge. One approach that has been under development for many years is to utilize softgoods - woven fabric for straps, cloth, and with appropriate coatings, bladders - to provide this expandable pressure vessel capability. The mechanics of woven structure is complicated by a response that is nonlinear and often nonrepeatable due to the discrete nature of the woven fiber architecture. This complexity reduces engineering confidence to reliably design and certify these structures, which increases costs due to increased requirements for system testing. The present study explores flexible composite materials systems as an alternative to the heritage softgoods approach. Materials were obtained from vendors who utilize flexible composites for non-aerospace products to determine some initial physical and mechanical properties of the materials. Uniaxial mechanical testing was performed to obtain the stress-strain response of the flexible composites and the failure behavior. A failure criterion was developed from the data, and a space habitat application was used to provide an estimate of the relative performance of flexible composites compared to the heritage softgoods approach. Initial results are promising with a 25% mass savings estimated for the flexible composite solution.

  14. [Structural and Pharmacological Studies of an ABC Multidrug Transporter].

    PubMed

    Yamaguchi, Tomohiro

    2016-01-01

    A drug's effectiveness against a disease depends not only on its interaction with receptors but also its pharmacokinetics (absorption, distribution, metabolism, and extrusion; ADME). ATP binding cassette (ABC) multidrug transporters are important proteins that influence the ADME properties of a drug, especially the ABC transporter subfamily B member 1 (ABCB1). Elucidation of the molecular mechanisms of ABCB1 will contribute to our understanding of the molecular basis of ADME. Human ABCB1 is expressed in many organelles, and exports various substrates from cells using energy generated by its ATP hydrolase (ATPase) activity. The ATPase activity depends on the concentration of the transport substrates, and the characteristic behavior of the substrate-dependent ATPase activity can be related to the molecular mechanism of ABCB1. Recently, we have revealed the molecular mechanisms of a eukaryotic ABCB1 homolog, CmABCB1, based on structural and functional studies. In this review, I discuss the relationship between key structural features and the behavior of transport substrate-dependent ATPase activity of CmABCB1, including its role in determining the molecular basis of ADME. PMID:26831793

  15. The study of precision measurement of pelvis spatial structure

    NASA Astrophysics Data System (ADS)

    Ma, Xiang; Ouyang, Jianfei; Qu, Xinghua

    2009-12-01

    Osteometry is fundamental for anthropometry. It provides the key technology and value to the study of palaeoanthropology, medicine, and criminal investigation. The traditional osteometry that has been widely accepted and used since 18th century has no longer met the information demand for modern research and application. It is significant and necessary to create an advanced 3-dimensional osteometry technique for anthropometry. This paper presents a new quick and accurate method to measure human pelvis through mathematical modeling. The pelvis is a complex combination of bones, which consists of three connected parts: hipbones, sacrum, and coccyx. There are over 40 items to be measured for the 1-dimension characteristics. In this paper, a combined measuring technology is developed for pelvis measurement. It uses machine vision systems and a portable measuring arm to obtain key geometry parameters of the pelvis. The mathematics models of the pelvis spatial structure and its parts are created through the process of data collecting, digging, assembling, and modeling. The experiment shows that the proposed technology can meet traditional osteometry and obtain entire 1D geometric parameters of the pelvis, such as maximum breadth and height, diameter of obstetric conjugata, inclination angle, and sakralneigungswinkel, etc. at the same time after modeling. Besides making the measurements above, the proposed technology can measure the geometry characteristics of pelvis and its parts, such as volume, surface area, curvature, and spatial structure, which are almost impossible for traditional technology. The overall measuring error is less than 0.1mm.

  16. The study of precision measurement of pelvis spatial structure

    NASA Astrophysics Data System (ADS)

    Ma, Xiang; Ouyang, Jianfei; Qu, Xinghua

    2010-03-01

    Osteometry is fundamental for anthropometry. It provides the key technology and value to the study of palaeoanthropology, medicine, and criminal investigation. The traditional osteometry that has been widely accepted and used since 18th century has no longer met the information demand for modern research and application. It is significant and necessary to create an advanced 3-dimensional osteometry technique for anthropometry. This paper presents a new quick and accurate method to measure human pelvis through mathematical modeling. The pelvis is a complex combination of bones, which consists of three connected parts: hipbones, sacrum, and coccyx. There are over 40 items to be measured for the 1-dimension characteristics. In this paper, a combined measuring technology is developed for pelvis measurement. It uses machine vision systems and a portable measuring arm to obtain key geometry parameters of the pelvis. The mathematics models of the pelvis spatial structure and its parts are created through the process of data collecting, digging, assembling, and modeling. The experiment shows that the proposed technology can meet traditional osteometry and obtain entire 1D geometric parameters of the pelvis, such as maximum breadth and height, diameter of obstetric conjugata, inclination angle, and sakralneigungswinkel, etc. at the same time after modeling. Besides making the measurements above, the proposed technology can measure the geometry characteristics of pelvis and its parts, such as volume, surface area, curvature, and spatial structure, which are almost impossible for traditional technology. The overall measuring error is less than 0.1mm.

  17. Molecular structure-adsorption study on current textile dyes.

    PubMed

    Örücü, E; Tugcu, G; Saçan, M T

    2014-01-01

    This study was performed to investigate the adsorption of a diverse set of textile dyes onto granulated activated carbon (GAC). The adsorption experiments were carried out in a batch system. The Langmuir and Freundlich isotherm models were applied to experimental data and the isotherm constants were calculated for 33 anthraquinone and azo dyes. The adsorption equilibrium data fitted more adequately to the Langmuir isotherm model than the Freundlich isotherm model. Added to a qualitative analysis of experimental results, multiple linear regression (MLR), support vector regression (SVR) and back propagation neural network (BPNN) methods were used to develop quantitative structure-property relationship (QSPR) models with the novel adsorption data. The data were divided randomly into training and test sets. The predictive ability of all models was evaluated using the test set. Descriptors were selected with a genetic algorithm (GA) using QSARINS software. Results related to QSPR models on the adsorption capacity of GAC showed that molecular structure of dyes was represented by ionization potential based on two-dimensional topological distances, chromophoric features and a property filter index. Comparison of the performance of the models demonstrated the superiority of the BPNN over GA-MLR and SVR models. PMID:25529487

  18. Kinetic and Structural Studies of Interactions between Glycosaminoglycans and Langerin.

    PubMed

    Zhao, Jing; Liu, Xinyue; Kao, Chelsea; Zhang, Emily; Li, Quanhong; Zhang, Fuming; Linhardt, Robert J

    2016-08-16

    Langerin, a C-type lectin, is expressed in Langerhans cells. It was reported that langerin binds sulfated glycans, which is an important initial step for its role in blocking human immunodeficiency virus (HIV) transmission by capturing HIV pathogens and mediating their internalization into Birbeck granules for their elimination. It is fundamentally important to understand these interactions at the molecular level for the design of new highly specific therapeutic agents for HIV. Surface plasmon resonance (SPR), which allows for the real-time, direct, quantitative analysis of the label-free molecular interactions, has been used successfully for biophysical characterization of glycosaminoglycan (GAG)-protein interactions. In this study, we report kinetics, structural analysis, and the effects of physiological conditions (e.g., pH, salt concentration, and Ca(2+) and Zn(2+)concentrations) on the interactions between GAGs and langerin using SPR. SPR results revealed that langerin binds to heparin with high affinity (KD ∼ 2.4 nM) and the oligosaccharide length required for the interactions is larger than a tetrasaccharide. This heparin/heparan sulfate-binding protein also interacts with other GAGs, including dermatan sulfate, chondroitin sulfates C-E and KS. In addition, liquid chromatography-mass spectrometry analysis was used to characterize the structure of sulfated glycans that bound to langerin. PMID:27447199

  19. Structural study of Ge/GaAs thin films

    NASA Astrophysics Data System (ADS)

    Lazarov, V. K.; Lari, L.; Lytvyn, P. M.; Kholevchuk, V. V.; Mitin, V. F.

    2012-07-01

    Ge/GaAs heterostructure research is largely motivated by the application of this material in solar cells, metal-oxide-semiconductor field-effect transistors, mm-wave mixer diodes, temperature sensors and photodetectors. Therefore, understanding of how the properties of Ge/GaAs heterostructure depend on its preparation (growth) is of importance for various high-efficiency devices. In this work, by using thermal Ge evaporation on GaAs(100), we studied structural properties of these films as a function of the deposition rate. Film grains size and morphology show strong dependence of the deposition rate. Low deposition rates results in films with large crystal grains and rough surface. At high deposition rates films become flatter and their crystal grains size decreases, while at very high deposition rates films become amorphous. Cross-sectional TEM of the films show that the Ge films are granular single crystal epitaxially grown on GaAs. The Ge/GaAs interface is atomically abrupt and free from misfit dislocations. Stacking faults along the [111] directions that originate at the interface were also observed. Finally by using the Kelvin probe microscopy we show that work function changes are related to the grain structure of the film.

  20. Computational design and structure-property relationship studies on heptazines.

    PubMed

    Ghule, Vikas D; Sarangapani, Radhakrishnan; Jadhav, Pandurang M; Pandey, Raj Kishore

    2011-11-01

    This study aimed to design novel nitrogen-rich heptazine derivatives as high energy density materials (HEDM) by exploiting systematic structure-property relationships. Molecular structures with diverse energetic substituents at varying positions in the basic heptazine ring were designed. Density functional techniques were used for prediction of gas phase heat of formation by employing an isodesmic approach, while crystal density was assessed by packing calculations. The results reveal that nitro derivatives of heptazine possess a high heat of formation and further enhancement was achieved by the substitution of nitro heterocycles. The crystal packing density of the designed compounds varied from 1.8 to 2 g cm(-3), and hence, of all the designed molecules, nitro derivatives of heptazine exhibit better energetic performance characteristics in terms of detonation velocity and pressure. The calculated band gap of the designed molecules was analyzed to establish sensitivity correlations, and the results reveal that, in general, amino derivatives possess better insensitivity characteristics. The overall performance of the designed compounds was moderate, and such compounds may find potential applications in gas generators and smoke-free pyrotechnic fuels as they are rich in nitrogen content. PMID:21318236

  1. Crystal structure and inhibition studies of transglutaminase from Streptomyces mobaraense.

    PubMed

    Yang, Ming-Te; Chang, Cheng-Hsiang; Wang, Jiou Ming; Wu, Tung Kung; Wang, Yu-Kuo; Chang, Chin-Yuan; Li, TienHsiung Thomas

    2011-03-01

    The crystal structure of the microbial transglutaminase (MTGase) zymogen from Streptomyces mobaraense has been determined at 1.9-Å resolution using the molecular replacement method based on the crystal structure of the mature MTGase. The overall structure of this zymogen is similar to that of the mature form, consisting of a single disk-like domain with a deep active cleft at the edge of the molecule. A major portion of the prosequence (45 additional amino acid residues at the N terminus of the mature transglutaminase) folds into an L-shaped structure, consisting of an extended N-terminal segment linked with a one-turn short helix and a long α-helix. Two key residues in the short helix of the prosequence, Tyr-12 and Tyr-16, are located on top of the catalytic triad (Cys-110, Asp-301, and His-320) to block access of the substrate acyl donors and acceptors. Biochemical characterization of the mature MTGase, using N-α-benzyloxycarbonyl-L-glutaminylglycine as a substrate, revealed apparent K(m) and k(cat)/K(m) values of 52.66 mM and 40.42 mM(-1) min(-1), respectively. Inhibition studies using the partial prosequence SYAETYR and homologous sequence SQAETYR showed a noncompetitive inhibition mechanism with IC(50) values of 0.75 and 0.65 mM, respectively, but no cross-linking product formation. Nevertheless, the prosequence homologous oligopeptide SQAETQR, with Tyr-12 and Tyr-16 each replaced with Gln, exhibited inhibitory activity with the formation of the SQAETQR-monodansylcadaverine fluorophore cross-linking product (SQAETQR-C-DNS). MALDI-TOF tandem MS analysis of SQAETQR-C-DNS revealed molecular masses corresponding to those of (N)SQAETQ(C)-C-DNS and C-DNS-(N)QR(C) sequences, suggesting the incorporation of C-DNS onto the C-terminal Gln residue of the prosequence homologous oligopeptide. These results support the putative functional roles of both Tyr residues in substrate binding and inhibition. PMID:21193394

  2. Theoretical spectroscopic studies on chemical and electronic structures of arginylglycine.

    PubMed

    Li, Hongbao; Li, Leilei; Jiang, Jun; Lin, Zijing; Luo, Yi

    2015-10-14

    The energy differences between canonical and zwitterionic isomers of arginylglycine (ArgGly) at the CCSD/aug-cc-pVDZ level are too small (less than 1 kcal mol(-1)) to determine the dominant form in the gas phase from the energetic point of view. First-principles simulations have been performed for near-edge X-ray absorption fine-structure (NEXAFS) spectra and X-ray photoelectron spectra (XPS) at C, N and O K-edges, as well as for infrared (IR) spectra of neutral ArgGly. Noticeable spectral differences were found which enable the unambiguous identification of different neutral groups. We thus demonstrate X-ray spectroscopy as a powerful technique to study the conformation dependent chemical and electronic properties of neutral ArgGly. PMID:26266331

  3. Material and structural studies of metal and polymer matrix composites.

    NASA Technical Reports Server (NTRS)

    Signorelli, R. A.; Serafini, T. T.; Johns, R. H.

    1972-01-01

    Research directed toward the application of fiber composites to aeronautical and space vehicle systems indicates that resin/fiber composites can be developed for service at 315 C for several thousand hours and at 370 C for a few hundred hours. The retention of resin/fiber strength at these high temperatures can be achieved by modifying the polymer molecular structure or by developing new processing techniques, or both. Carbon monofilament with attractive strength values has been produced and fabrication studies to reinforce aluminum with such monofilaments have been initiated. Refractory wire-superalloy composites have demonstrated sufficiently high strength and impact values to suggest that they have potential for application to turbine blades at temperatures to 1200 C and above.

  4. Quantitative structure-activity studies on monoamine oxidase inhibitors.

    PubMed

    Johnson, C L

    1976-05-01

    Quantitative structure-activity studies were carried out on a series of N-isopropylaryl hydrazides which inhibits monoamine oxidase (MAO). The inhibitory potencies of these compounds of MAO were found to correlate with the electron-withdrawing capacity of the aryl ring substituents as estimated by both empirical Hammet sigma constants and electronic indices from molecular orbital calculations. Based on these correlations and previously published data on other classes of MAO inhibitors, a general model for the inhibitor pharmacophore is proposed: potent MAO of an aromatic ring; electron-withdrawing groups on the aromatic ring or replacing the phenyl ring with certain types of heterocyclic rings will tend to increase the potency. PMID:1271400

  5. Structural and optical studies of CuO nanostructures

    SciTech Connect

    Chand, Prakash Gaur, Anurag Kumar, Ashavani

    2014-04-24

    In the present study, copper oxide (CuO) nanostructures have been synthesized at 140 °C for different aging periods, 1, 24, 48 and 96 hrs by hydrothermal method to investigate their effects on structural and optical properties. The X-ray diffractometer (XRD) pattern indicates the pure phase formation of CuO and the particle size, calculated from XRD data, has been found to be increasing from 21 to 36 nm for the samples synthesized at different aging periods. Field emission scanning electron microscope (FESEM) analysis also shows that the average diameter and length of these rectangular nano flakes increases with increasing the aging periods. Moreover Raman spectrums also confirm the phase formation of CuO. The optical band gaps calculated through UV-visible spectroscopy are found to be decreasing from 2.92 to 2.69 eV with increase in aging periods, 1 to 96 hrs, respectively.

  6. Studies on structural properties of clay magnesium ferrite nano composite

    NASA Astrophysics Data System (ADS)

    Kaur, Manpreet; Singh, Mandeep; Jeet, Kiran; Kaur, Rajdeep

    2015-08-01

    Magnesium ferrite-bentonite clay composite was prepared by sol-gel combustion method employing citric acid as complexing agent and fuel. The effect of clay on the structural properties was studied with X-ray diffraction (XRD), Fourier transform infrared (FT-IR) Spectroscopy, Scanning electron microscopy (SEM), SEM- Energy dispersive Spectroscope (EDS) and BET surface area analyzer. Decrease in particle size and density was observed on addition of bentonite clay. The BET surface area of nano composite containing just 5 percent clay was 74.86 m2/g. Whereas porosity increased from 40.5 per cent for the pure magnesium ferrite to 81.0 percent in the composite showing that nano-composite has potential application as an adsorbent.

  7. Studies on structural properties of clay magnesium ferrite nano composite

    SciTech Connect

    Kaur, Manpreet Singh, Mandeep; Jeet, Kiran Kaur, Rajdeep

    2015-08-28

    Magnesium ferrite-bentonite clay composite was prepared by sol-gel combustion method employing citric acid as complexing agent and fuel. The effect of clay on the structural properties was studied with X-ray diffraction (XRD), Fourier transform infrared (FT-IR) Spectroscopy, Scanning electron microscopy (SEM), SEM- Energy dispersive Spectroscope (EDS) and BET surface area analyzer. Decrease in particle size and density was observed on addition of bentonite clay. The BET surface area of nano composite containing just 5 percent clay was 74.86 m{sup 2}/g. Whereas porosity increased from 40.5 per cent for the pure magnesium ferrite to 81.0 percent in the composite showing that nano-composite has potential application as an adsorbent.

  8. Material and structural studies of metal and polymer matrix composites

    NASA Technical Reports Server (NTRS)

    Signorelli, R. A.; Serafini, T. T.; Johns, R. H.

    1972-01-01

    The application of fiber composites to aeronautical and space vehicle systems indicates the following: It appears quite probable that resin/fiber composites can be developed for service at 315 C for several thousand hours and at 370 C for a few hundred hours. The retention of resin/fiber strength at these high temperatures can be achieved by modifying the polymer molecular structure or by developing new processing techniques, or both. Carbon monofilament with attractive strength values has been produced and fabrication studies to reinforce aluminum with such monofilaments have been initiated. Refractory wire-superalloy composites have demonstrated sufficiently high strength and impact values to suggest that they have potential for application to turbine blades at temperatures to 1200 C and above.

  9. Structure-Activity Relationship Study of Novel Peptoids That Mimic the Structure of Antimicrobial Peptides

    PubMed Central

    Mojsoska, Biljana; Zuckermann, Ronald N.

    2015-01-01

    The constant emergence of new bacterial strains that resist the effectiveness of marketed antimicrobials has led to an urgent demand for and intensive research on new classes of compounds to combat bacterial infections. Antimicrobial peptoids comprise one group of potential candidates for antimicrobial drug development. The present study highlights a library of 22 cationic amphipathic peptoids designed to target bacteria. All the peptoids share an overall net charge of +4 and are 8 to 9 residues long; however, the hydrophobicity and charge distribution along the abiotic backbone varied, thus allowing an examination of the structure-activity relationship within the library. In addition, the toxicity profiles of all peptoids were assessed in human red blood cells (hRBCs) and HeLa cells, revealing the low toxicity exerted by the majority of the peptoids. The structural optimization also identified two peptoid candidates, 3 and 4, with high selectivity ratios of 4 to 32 and 8 to 64, respectively, and a concentration-dependent bactericidal mode of action against Gram-negative Escherichia coli. PMID:25941221

  10. Structural considerations on acridine/acridinium derivatives: Synthesis, crystal structure, Hirshfeld surface analysis and computational studies

    NASA Astrophysics Data System (ADS)

    Wera, Michał; Storoniak, Piotr; Serdiuk, Illia E.; Zadykowicz, Beata

    2016-02-01

    This article describes a detailed study of the molecular packing and intermolecular interactions in crystals of four derivatives of acridine, i.e. 9-methyl-, 9-ethyl, 9-bromomethyl- and 9-piperidineacridine (1, 2, 3 and 4, respectively) and three 10-methylacridinium salts containing the trifluoromethanesulphonate anion and 9-vinyl-, 9-bromomethyl, and 9-phenyl-10-methylacridinium cations (5, 6 and 7, respectively). The crystal structures of all of the compounds are stabilized by long-range electrostatic interactions, as well as by a network of short-range C-HṡṡṡO (in hydrates and salts 3 and 5-7, respectively), C-Hṡṡṡπ, π-π, C-Fṡṡṡπ and S-Oṡṡṡπ (in salts 5-7) interactions. Hirshfeld surface analysis shows that various intermolecular contacts play an important role in the crystal packing, graphically exhibiting the differences in spatial arrangements of the acridine/acridinium derivatives under scrutiny here. Additionally, computational methods have been used to compare the intermolecular interactions in the crystal structures of the investigated compounds. Computations have confirmed the great contribution of dispersive interactions for crystal lattice stability in the case of 9-substituted acridine and electrostatic interactions for the crystal lattice stability in the case of 9-substituted 10-methylacridinium trifluoromethanesulphonates. The value of crystal lattice energy and the electrostatic contribution in the crystal lattice energy of monohydrated acridine derivatives have confirmed that these compounds have behave as acridinium derivatives.

  11. Structural and biochemical studies of the PDGFRA kinase domain.

    PubMed

    Liang, Ling; Yan, Xiao-E; Yin, Yuxin; Yun, Cai-Hong

    2016-09-01

    Platelet-derived growth factor receptor α (PDGFRA) is a Type III receptor tyrosine kinase, and this kinase is a target for treatment of gastrointestinal stromal tumors (GIST) as it is frequently mutated in these cancers. Most of the mutations that cause constitutive activation of PDGFRA occur in either the activation loop (A-loop) or in the juxtamembrane (JM) domain, such as the mutations D842V or V561D respectively. Treatment of PDGFRA-mutated GIST with imatinib is successful in some cases, but the D842V mutation is imatinib-resistant. To better understand the mechanism of PDGFRA drug-resistance, we have determined the crystal structure of the PDGFRA kinase domain in the auto-inhibited form, and studied the kinetics of the D842V mutation. Auto-inhibited PDGFRA is stabilized by the JM domain, which inserts into the active site of the kinase. The conserved residue Asp842 makes extensive contacts with several A-loop residues to maintain PDGFRA in the "DFG out" conformation, which stabilizes the kinase in the inactive state and facilitates the binding of imatinib. The D842V mutation would therefore be expected to activate the kinase and hinder the binding of drug through destabilizing the "DFG out" conformation. Furthermore, our kinetic data show that drug resistance in the D842V mutation may also in part result from its increased affinity for ATP. The PDGFRA kinase domain structure we report in this study has potential to facilitate development of new agents which can inhibit this kinase, including both its activating and drug-resistant mutations. PMID:27349873

  12. Structural, morphological and electroluminescence studies of Zno:Co nanophosphor

    NASA Astrophysics Data System (ADS)

    Singh, Anju; Vishwakarma, H. L.

    2016-09-01

    The nanoparticles of zinc oxide (ZnO) doped with various concentrations of cobalt (Co) were synthesized by chemical precipitation method in the presence of capping agent polyvinylpyrrolidone (PVP). The effect of doping concentration on structural and morphological properties has been studied by X-ray diffraction (XRD) and scanning electron microscope (SEM). Cell volume, bond length, texture coefficient, lattice constants and dislocation density are also studied. Here, we also compared the interplaner spacing and relative peak intensities from their standard values with different angles. Crystallite sizes have been calculated by Debye-Scherrer's formula whose values are decreasing with increase in cobalt content up to 3 %. It has been seen that the growth orientation of the prepared ZnO nanorods was (101). The XRD analysis also ensures that ZnO has a hexagonal (wurtzite) crystal structure. The electroluminescence (EL) cells were prepared by placing pure and cobalt-doped ZnO nanoparticles between ITO-coated conducting glass plate and aluminium foil. Alternating voltage of various frequencies was applied, and EL brightness at different voltages was measured and corresponding current was also recorded. The voltage dependence of electroluminescence (EL) brightness of the ZnO:Co shows exponential increase. The linear voltage-current characteristic indicates ohmic nature. The EL brightness at a particular voltage is found to increase by increasing Co doping, but for higher percentage of Co the EL brightness is reduced. It is also seen that Co does not influence the threshold voltage. The brightness is also affected by increasing the frequency of AC signal.

  13. Cystathionine γ-lyase: clinical, metabolic, genetic, and structural studies

    PubMed Central

    Kraus, Jan P.; Hašek, Jindrich; Kožich, Viktor; Collard, Renata; Venezia, Sarah; Janošíková, Bohumila; Wang, Jian; Stabler, Sally P.; Allen, Robert H.; Jakobs, Cornelis; Finn, Christine T.; Chien, Yin-Hsiu; Hwu, Wuh-Liang; Hegele, Robert A.; Mudd, S. Harvey

    2009-01-01

    We report studies of six individuals with marked elevations of cystathionine in plasma and/or urine. Studies of CTH, the gene that encodes cystathionine γ-lyase, revealed the presence among these individuals of either homozygous or compound heterozygous forms of a novel large deletion, p.Gly57_Gln196del, two novel missense mutations, c.589C>T (p.Arg197Cys) and c.932C>T (p.Thr311Ile), and one previously reported alteration, c.200C>T (p.Thr67Ile). Another novel missense mutation, c.185G>T (p.Arg62His), was found in heterozygous form in three mildly hypercystathioninemic members of a Taiwanese family. In one severely hypercystathioninemic individual no CTH mutation was found. Brief clinical histories of the cystathioninemic/cystathioninuric patients are presented. Most of the novel mutations were expressed and the CTH activities of the mutant proteins determined. The crystal structure of the human enzyme, hCTH, and the evidence available as to the effects of the mutations in question, as well as those of the previously reported p.Gln240Glu, on protein structure, enzymatic activity, and responsiveness to vitamin B6 administration are discussed. Among healthy Czech controls, 9.3% were homozygous for CTH c.1208G>T (p.Ser403Ile), previously found homozygously in 7.5% of Canadians for whom plasma total homocysteine (tHcy) had been measured. Compared to wild-type homozygotes, among the 55 Czech c.1208G>T (p.Ser403Ile) homozygotes a greater level of plasma cystathionine was found only after methionine loading. Three of the four individuals homozygous or compound heterozygous for inactivating CTH mutations had mild plasma tHcy elevations, perhaps indicating a cause-and-effect relationship. The experience with the present patients provides no evidence that severe loss of CTH activity is accompanied by adverse clinical effects. PMID:19428278

  14. Oculomotor Neurocircuitry, a Structural Connectivity Study of Infantile Nystagmus Syndrome

    PubMed Central

    Kashou, Nasser H.; Zampini, Angelica R.

    2015-01-01

    Infantile Nystagmus Syndrome (INS) is one of the leading causes of significant vision loss in children and affects about 1 in 1000 to 6000 births. In the present study, we are the first to investigate the structural pathways of patients and controls using diffusion tensor imaging (DTI). Specifically, three female INS patients from the same family were scanned, two sisters and a mother. Six regions of interest (ROIs) were created manually to analyze the number of tracks. Additionally, three ROI masks were analyzed using TBSS (Tract-Based Spatial Statistics). The number of fiber tracks was reduced in INS subjects, compared to normal subjects, by 15.9%, 13.9%, 9.2%, 18.6%, 5.3%, and 2.5% for the pons, cerebellum (right and left), brainstem, cerebrum, and thalamus. Furthermore, TBSS results indicated that the fractional anisotropy (FA) values for the patients were lower in the superior ventral aspects of the pons of the brainstem than in those of the controls. We have identified some brain regions that may be actively involved in INS. These novel findings would be beneficial to the neuroimaging clinical and research community as they will give them new direction in further pursuing neurological studies related to oculomotor function and provide a rational approach to studying INS. PMID:25860806

  15. Novel aldehyde and thiosemicarbazone derivatives: Synthesis, spectroscopic characterization, structural studies and molecular docking studies

    NASA Astrophysics Data System (ADS)

    Karakurt, Tuncay; Tahtaci, Hakan; Subasi, Nuriye Tuna; Er, Mustafa; Ağar, Erbil

    2016-12-01

    In this study our purpose is that, synthesis and characterization of compounds containing the aldehyde and thiosemicarbazone groups and comparison of the theoretical results with the experimental results. The structures of all synthesized compounds were elucidated by IR, 1H NMR, 13C NMR, elemental analyses techniques. The structure of compound (4) (C9H8N4O2S) was also elucidated by X-ray diffraction analysis. In addition, the theoretical IR spectrum, 1H NMR and 13C NMR chemical shift values, frontier molecular orbital values (FMO) of these molecules were analyzed by using Becke-3- Lee-Yang-Parr (B3LYP) method with LanL2DZ basis set. Finally, molecular docking studies were performed on synthesized compounds using the 4DKI beta-lactam protein structure to determine the potential binding mode of inhibitors.

  16. A Study of the Greek School Teachers' Moral Judgment Structures

    ERIC Educational Resources Information Center

    Proios, Miltiadis; Athanailidis, Joannis; Arvanitidou, Vasiliki

    2011-01-01

    The purpose of the present paper is to examine the teachers' cognitive structures through moral judgment schemas, as well as whether the above-mentioned structures diversify among teachers, depending on education level, specialty, age, teaching experience, and gender. Moreover, another aim is to examine whether these cognitive structures can…

  17. STUDIES OF RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND BIOLOGICAL ACTIVITY BY PATTERN RECOGNITION METHODS

    EPA Science Inventory

    The attempt to rationalize the connections between the molecular structures of organic compounds and their biological activities comprises the field of structure-activity relations (SAR) studies. Correlations between structure and activity are important for the understanding and ...

  18. EXAFS study of structural disorder in carbonate-containing hydroxyapatites.

    PubMed

    Harries, J E; Hasnain, S S; Shah, J S

    1987-12-01

    A structural characterization of pure hydroxyapatite and partially carbonated hydroxyapatites has been performed using EXAFS spectroscopy, X-ray diffraction, and infrared spectroscopy. Our findings show that marked structural changes within the hydroxyapatite unit cell accompany the substitution of the phosphate anion. Extended X-ray Absorption Fine Structure (EXAFS) spectroscopy has shown that the incorporation of carbonate into the phosphate site alters the structural geometry beyond the nearest neighbor oxygen coordination to calcium in a manner consistent with an increase in structural disorder. The nearest neighbor coordination to calcium is not detectably affected by the presence of carbonate. PMID:2830003

  19. WAXS studies of the structural diversity of hemoglobin in solution.

    SciTech Connect

    Makowski, L.; Bardhan, J.; Gore, D.; Lal, J.; Mandava, S.; Park, S.; Rodi, D. J.; Ho, N. T.; Ho, C.; Fischetti, R. F.

    2011-01-01

    Specific ligation states of hemoglobin are, when crystallized, capable of taking on multiple quaternary structures. The relationship between these structures, captured in crystal lattices, and hemoglobin structure in solution remains uncertain. Wide-angle X-ray solution scattering (WAXS) is a sensitive probe of protein structure in solution that can distinguish among similar structures and has the potential to contribute to these issues. We used WAXS to assess the relationships among the structures of human and bovine hemoglobins in different liganded forms in solution. WAXS data readily distinguished among the various forms of hemoglobins. WAXS patterns confirm some of the relationships among hemoglobin structures that have been defined through crystallography and NMR and extend others. For instance, methemoglobin A in solution is, as expected, nearly indistinguishable from HbCO A. Interestingly, for bovine hemoglobin, the differences between deoxy-Hb, methemoglobin and HbCO are smaller than the corresponding differences in human hemoglobin. WAXS data were also used to assess the spatial extent of structural fluctuations of various hemoglobins in solution. Dynamics has been implicated in allosteric control of hemoglobin, and increased dynamics has been associated with lowered oxygen affinity. Consistent with that notion, WAXS patterns indicate that deoxy-Hb A exhibits substantially larger structural fluctuations than HbCO A. Comparisons between the observed WAXS patterns and those predicted on the basis of atomic coordinate sets suggest that the structures of Hb in different liganded forms exhibit clear differences from known crystal structure.

  20. Approximation method to compute domain related integrals in structural studies

    NASA Astrophysics Data System (ADS)

    Oanta, E.; Panait, C.; Raicu, A.; Barhalescu, M.; Axinte, T.

    2015-11-01

    Various engineering calculi use integral calculus in theoretical models, i.e. analytical and numerical models. For usual problems, integrals have mathematical exact solutions. If the domain of integration is complicated, there may be used several methods to calculate the integral. The first idea is to divide the domain in smaller sub-domains for which there are direct calculus relations, i.e. in strength of materials the bending moment may be computed in some discrete points using the graphical integration of the shear force diagram, which usually has a simple shape. Another example is in mathematics, where the surface of a subgraph may be approximated by a set of rectangles or trapezoids used to calculate the definite integral. The goal of the work is to introduce our studies about the calculus of the integrals in the transverse section domains, computer aided solutions and a generalizing method. The aim of our research is to create general computer based methods to execute the calculi in structural studies. Thus, we define a Boolean algebra which operates with ‘simple’ shape domains. This algebraic standpoint uses addition and subtraction, conditioned by the sign of every ‘simple’ shape (-1 for the shapes to be subtracted). By ‘simple’ shape or ‘basic’ shape we define either shapes for which there are direct calculus relations, or domains for which their frontiers are approximated by known functions and the according calculus is carried out using an algorithm. The ‘basic’ shapes are linked to the calculus of the most significant stresses in the section, refined aspect which needs special attention. Starting from this idea, in the libraries of ‘basic’ shapes, there were included rectangles, ellipses and domains whose frontiers are approximated by spline functions. The domain triangularization methods suggested that another ‘basic’ shape to be considered is the triangle. The subsequent phase was to deduce the exact relations for the