DOE Office of Scientific and Technical Information (OSTI.GOV)

Moutanabbir, O.; Scholz, R.; Goesele, U.

We present a detailed study of the thermal evolution of H ion-induced vacancy related complexes and voids in bulk GaN implanted under ion-cut conditions. By using transmission electron microscopy, we found that the damage band in as-implanted GaN is decorated with a high density of nanobubbles of approx1-2 nm in diameter. Variable energy Doppler broadening spectroscopy showed that this band contains vacancy clusters and voids. In addition to vacancy clusters, the presence of V{sub Ga}, V{sub Ga}-H{sub 2}, and V{sub Ga}V{sub N} complexes was evidenced by pulsed low-energy positron lifetime spectroscopy. Subtle changes upon annealing in these vacancy complexes weremore » also investigated. As a general trend, a growth in open-volume defects is detected in parallel to an increase in both size and density of nanobubbles. The observed vacancy complexes appear to be stable during annealing. However, for temperatures above 450 deg. C, unusually large lifetimes were measured. These lifetimes are attributed to the formation of positronium in GaN. Since the formation of positronium is not possible in a dense semiconductor, our finding demonstrates the presence of sufficiently large open-volume defects in this temperature range. Based on the Tao-Eldrup model, the average lattice opening during thermal annealing was quantified. We found that a void diameter of 0.4 nm is induced by annealing at 600 deg. C. The role of these complexes in the subsurface microcracking is discussed.« less

Conformational Differences between Open and Closed States of the Eukaryotic Translation Initiation Complex

PubMed Central

Llácer, Jose L.; Hussain, Tanweer; Marler, Laura; Aitken, Colin Echeverría; Thakur, Anil; Lorsch, Jon R.; Hinnebusch, Alan G.; Ramakrishnan, V.

2015-01-01

Summary Translation initiation in eukaryotes begins with the formation of a pre-initiation complex (PIC) containing the 40S ribosomal subunit, eIF1, eIF1A, eIF3, ternary complex (eIF2-GTP-Met-tRNAi), and eIF5. The PIC, in an open conformation, attaches to the 5′ end of the mRNA and scans to locate the start codon, whereupon it closes to arrest scanning. We present single particle cryo-electron microscopy (cryo-EM) reconstructions of 48S PICs from yeast in these open and closed states, at 6.0 Å and 4.9 Å, respectively. These reconstructions show eIF2β as well as a configuration of eIF3 that appears to encircle the 40S, occupying part of the subunit interface. Comparison of the complexes reveals a large conformational change in the 40S head from an open mRNA latch conformation to a closed one that constricts the mRNA entry channel and narrows the P site to enclose tRNAi, thus elucidating key events in start codon recognition. PMID:26212456

nmrML: A Community Supported Open Data Standard for the Description, Storage, and Exchange of NMR Data.

PubMed

Schober, Daniel; Jacob, Daniel; Wilson, Michael; Cruz, Joseph A; Marcu, Ana; Grant, Jason R; Moing, Annick; Deborde, Catherine; de Figueiredo, Luis F; Haug, Kenneth; Rocca-Serra, Philippe; Easton, John; Ebbels, Timothy M D; Hao, Jie; Ludwig, Christian; Günther, Ulrich L; Rosato, Antonio; Klein, Matthias S; Lewis, Ian A; Luchinat, Claudio; Jones, Andrew R; Grauslys, Arturas; Larralde, Martin; Yokochi, Masashi; Kobayashi, Naohiro; Porzel, Andrea; Griffin, Julian L; Viant, Mark R; Wishart, David S; Steinbeck, Christoph; Salek, Reza M; Neumann, Steffen

2018-01-02

NMR is a widely used analytical technique with a growing number of repositories available. As a result, demands for a vendor-agnostic, open data format for long-term archiving of NMR data have emerged with the aim to ease and encourage sharing, comparison, and reuse of NMR data. Here we present nmrML, an open XML-based exchange and storage format for NMR spectral data. The nmrML format is intended to be fully compatible with existing NMR data for chemical, biochemical, and metabolomics experiments. nmrML can capture raw NMR data, spectral data acquisition parameters, and where available spectral metadata, such as chemical structures associated with spectral assignments. The nmrML format is compatible with pure-compound NMR data for reference spectral libraries as well as NMR data from complex biomixtures, i.e., metabolomics experiments. To facilitate format conversions, we provide nmrML converters for Bruker, JEOL and Agilent/Varian vendor formats. In addition, easy-to-use Web-based spectral viewing, processing, and spectral assignment tools that read and write nmrML have been developed. Software libraries and Web services for data validation are available for tool developers and end-users. The nmrML format has already been adopted for capturing and disseminating NMR data for small molecules by several open source data processing tools and metabolomics reference spectral libraries, e.g., serving as storage format for the MetaboLights data repository. The nmrML open access data standard has been endorsed by the Metabolomics Standards Initiative (MSI), and we here encourage user participation and feedback to increase usability and make it a successful standard.

Technology of Synergy Manifestation in the Research of Solution's Stability of Differential Equations System

ERIC Educational Resources Information Center

Dvoryatkina, Svetlana N.; Melnikov, Roman A. M.; Smirnov, Eugeny I.

2017-01-01

Effectiveness of mathematical education as non-linear, composite and open system, formation and development of cognitive abilities of the trainee are wholly defined in the solution of complex tasks by means of modern achievements in science to high school practice adaptation. The possibility of complex tasks solution arises at identification of…

Should essays and other "open-ended"-type questions retain a place in written summative assessment in clinical medicine?

PubMed

Hift, Richard J

2014-11-28

Written assessments fall into two classes: constructed-response or open-ended questions, such as the essay and a number of variants of the short-answer question, and selected-response or closed-ended questions; typically in the form of multiple-choice. It is widely believed that constructed response written questions test higher order cognitive processes in a manner that multiple-choice questions cannot, and consequently have higher validity. An extensive review of the literature suggests that in summative assessment neither premise is evidence-based. Well-structured open-ended and multiple-choice questions appear equivalent in their ability to assess higher cognitive functions, and performance in multiple-choice assessments may correlate more highly than the open-ended format with competence demonstrated in clinical practice following graduation. Studies of construct validity suggest that both formats measure essentially the same dimension, at least in mathematics, the physical sciences, biology and medicine. The persistence of the open-ended format in summative assessment may be due to the intuitive appeal of the belief that synthesising an answer to an open-ended question must be both more cognitively taxing and similar to actual experience than is selecting a correct response. I suggest that cognitive-constructivist learning theory would predict that a well-constructed context-rich multiple-choice item represents a complex problem-solving exercise which activates a sequence of cognitive processes which closely parallel those required in clinical practice, hence explaining the high validity of the multiple-choice format. The evidence does not support the proposition that the open-ended assessment format is superior to the multiple-choice format, at least in exit-level summative assessment, in terms of either its ability to test higher-order cognitive functioning or its validity. This is explicable using a theory of mental models, which might predict that the multiple-choice format will have higher validity, a statement for which some empiric support exists. Given the superior reliability and cost-effectiveness of the multiple-choice format consideration should be given to phasing out open-ended format questions in summative assessment. Whether the same applies to non-exit-level assessment and formative assessment is a question which remains to be answered; particularly in terms of the educational effect of testing, an area which deserves intensive study.

Double-stranded DNA translocase activity of transcription factor TFIIH and the mechanism of RNA polymerase II open complex formation.

PubMed

Fishburn, James; Tomko, Eric; Galburt, Eric; Hahn, Steven

2015-03-31

Formation of the RNA polymerase II (Pol II) open complex (OC) requires DNA unwinding mediated by the transcription factor TFIIH helicase-related subunit XPB/Ssl2. Because XPB/Ssl2 binds DNA downstream from the location of DNA unwinding, it cannot function using a conventional helicase mechanism. Here we show that yeast TFIIH contains an Ssl2-dependent double-stranded DNA translocase activity. Ssl2 tracks along one DNA strand in the 5' → 3' direction, implying it uses the nontemplate promoter strand to reel downstream DNA into the Pol II cleft, creating torsional strain and leading to DNA unwinding. Analysis of the Ssl2 and DNA-dependent ATPase activity of TFIIH suggests that Ssl2 has a processivity of approximately one DNA turn, consistent with the length of DNA unwound during transcription initiation. Our results can explain why maintaining the OC requires continuous ATP hydrolysis and the function of TFIIH in promoter escape. Our results also suggest that XPB/Ssl2 uses this translocase mechanism during DNA repair rather than physically wedging open damaged DNA.

Tandem Mass Spectrometry and Ion Mobility Reveals Structural Insight into Eicosanoid Product Ion Formation

NASA Astrophysics Data System (ADS)

Di Giovanni, James P.; Barkley, Robert M.; Jones, David N. M.; Hankin, Joseph A.; Murphy, Robert C.

2018-04-01

Ion mobility measurements of product ions were used to characterize the collisional cross section (CCS) of various complex lipid [M-H]- ions using traveling wave ion mobility mass spectrometry (TWIMS). TWIMS analysis of various product ions derived after collisional activation of mono- and dihydroxy arachidonate metabolites was found to be more complex than the analysis of intact molecular ions and provided some insight into molecular mechanisms involved in product ion formation. The CCS observed for the molecular ion [M-H]- and certain product ions were consistent with a folded ion structure, the latter predicted by the proposed mechanisms of product ion formation. Unexpectedly, product ions from [M-H-H2O-CO2]- and [M-H-H2O]- displayed complex ion mobility profiles suggesting multiple mechanisms of ion formation. The [M-H-H2O]- ion from LTB4 was studied in more detail using both nitrogen and helium as the drift gas in the ion mobility cell. One population of [M-H-H2O]- product ions from LTB4 was consistent with formation of covalent ring structures, while the ions displaying a higher CCS were consistent with a more open-chain structure. Using molecular dynamics and theoretical CCS calculations, energy minimized structures of those product ions with the open-chain structures were found to have a higher CCS than a folded molecular ion structure. The measurement of product ion mobility can be an additional and unique signature of eicosanoids measured by LC-MS/MS techniques. [Figure not available: see fulltext.

Tandem Mass Spectrometry and Ion Mobility Reveals Structural Insight into Eicosanoid Product Ion Formation.

PubMed

Di Giovanni, James P; Barkley, Robert M; Jones, David N M; Hankin, Joseph A; Murphy, Robert C

2018-04-23

Ion mobility measurements of product ions were used to characterize the collisional cross section (CCS) of various complex lipid [M-H] - ions using traveling wave ion mobility mass spectrometry (TWIMS). TWIMS analysis of various product ions derived after collisional activation of mono- and dihydroxy arachidonate metabolites was found to be more complex than the analysis of intact molecular ions and provided some insight into molecular mechanisms involved in product ion formation. The CCS observed for the molecular ion [M-H] - and certain product ions were consistent with a folded ion structure, the latter predicted by the proposed mechanisms of product ion formation. Unexpectedly, product ions from [M-H-H 2 O-CO 2 ] - and [M-H-H 2 O] - displayed complex ion mobility profiles suggesting multiple mechanisms of ion formation. The [M-H-H 2 O] - ion from LTB 4 was studied in more detail using both nitrogen and helium as the drift gas in the ion mobility cell. One population of [M-H-H 2 O] - product ions from LTB 4 was consistent with formation of covalent ring structures, while the ions displaying a higher CCS were consistent with a more open-chain structure. Using molecular dynamics and theoretical CCS calculations, energy minimized structures of those product ions with the open-chain structures were found to have a higher CCS than a folded molecular ion structure. The measurement of product ion mobility can be an additional and unique signature of eicosanoids measured by LC-MS/MS techniques. Graphical Abstract ᅟ.

First principles molecular dynamics study of nitrogen vacancy complexes in boronitrene

NASA Astrophysics Data System (ADS)

Ukpong, A. M.; Chetty, N.

2012-07-01

We present the results of first principles molecular dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the presence of a substitutional carbon impurity. We show that activated nitrogen dynamics triggers the annihilation of defects in the layer through formation of Stone-Wales-type structures. The lowest energy state of nitrogen vacancy complexes is negatively charged and spin polarized. Using the divacancy complex, we show that their formation induces spontaneous magnetic moments, which is tunable by electron or hole injection. The Fermi level s-resonant defect state is identified as a unique signature of the ground state of the divacancy complex. Due to their ability to enhance structural cohesion, only the divacancy and the nitrogen vacancy carbon-antisite complexes are able to suppress the Fermi level resonant defect state to open a gap between the conduction and valence bands.

Using graph approach for managing connectivity in integrative landscape modelling

NASA Astrophysics Data System (ADS)

Rabotin, Michael; Fabre, Jean-Christophe; Libres, Aline; Lagacherie, Philippe; Crevoisier, David; Moussa, Roger

2013-04-01

In cultivated landscapes, a lot of landscape elements such as field boundaries, ditches or banks strongly impact water flows, mass and energy fluxes. At the watershed scale, these impacts are strongly conditionned by the connectivity of these landscape elements. An accurate representation of these elements and of their complex spatial arrangements is therefore of great importance for modelling and predicting these impacts.We developped in the framework of the OpenFLUID platform (Software Environment for Modelling Fluxes in Landscapes) a digital landscape representation that takes into account the spatial variabilities and connectivities of diverse landscape elements through the application of the graph theory concepts. The proposed landscape representation consider spatial units connected together to represent the flux exchanges or any other information exchanges. Each spatial unit of the landscape is represented as a node of a graph and relations between units as graph connections. The connections are of two types - parent-child connection and up/downstream connection - which allows OpenFLUID to handle hierarchical graphs. Connections can also carry informations and graph evolution during simulation is possible (connections or elements modifications). This graph approach allows a better genericity on landscape representation, a management of complex connections and facilitate development of new landscape representation algorithms. Graph management is fully operational in OpenFLUID for developers or modelers ; and several graph tools are available such as graph traversal algorithms or graph displays. Graph representation can be managed i) manually by the user (for example in simple catchments) through XML-based files in easily editable and readable format or ii) by using methods of the OpenFLUID-landr library which is an OpenFLUID library relying on common open-source spatial libraries (ogr vector, geos topologic vector and gdal raster libraries). OpenFLUID-landr library has been developed in order i) to be used with no GIS expert skills needed (common gis formats can be read and simplified spatial management is provided), ii) to easily develop adapted rules of landscape discretization and graph creation to follow spatialized model requirements and iii) to allow model developers to manage dynamic and complex spatial topology. Graph management in OpenFLUID are shown with i) examples of hydrological modelizations on complex farmed landscapes and ii) the new implementation of Geo-MHYDAS tool based on the OpenFLUID-landr library, which allows to discretize a landscape and create graph structure for the MHYDAS model requirements.

Ring opening polymerisation of lactide with uranium(iv) and cerium(iv) phosphinoaryloxide complexes.

PubMed

Sinclair, Fern; Hlina, Johann A; Wells, Jordann A L; Shaver, Michael P; Arnold, Polly L

2017-08-22

The C 3 -symmetric uranium(iv) and cerium(iv) complexes Me 3 SiOM(OAr P ) 3 , M = U (1), Ce (2), OAr P = OC 6 H 2 -6- t Bu-4-Me-2-PPh 2 , have been prepared and the difference between these 4f and 5f congeners as initiators for the ring opening polymerisation (ROP) of l-lactide is compared. The poorly controlled reactivity of the homoleptic analogue U(OAr P ) 4 (3) demonstrates the importance of the M-OSiMe 3 initiating group. The incorporation of a nickel atom in 1 to form the U-Ni heterobimetallic complex Me 3 SiOU(OAr P ) 3 Ni (4) may be the first example of the use of the inverse trans influence to switch the reactivity of a complex. This would imply the formation of the U-Ni bond strengthens the U-OSiMe 3 bond to such an extent that the ROP catalysis is switched off. Changing the conditions to immortal polymerisation dramatically increases polymerisation rates, and switches the order, with the Ce complex now faster than the U analogue, suggesting ligand protonolysis to afford a more open coordination sphere. For the ROP of rac-lactide, uranium complex 1 promotes heterotacticity at the highest levels of stereocontrol yet reported for an actinide complex.

Transcription closed and open complex dynamics studies reveal balance between genetic determinants and co-factors

NASA Astrophysics Data System (ADS)

Sala, Adrien; Shoaib, Muhammad; Anufrieva, Olga; Mutharasu, Gnanavel; Jahan Hoque, Rawnak; Yli-Harja, Olli; Kandhavelu, Meenakshisundaram

2015-05-01

In E. coli, promoter closed and open complexes are key steps in transcription initiation, where magnesium-dependent RNA polymerase catalyzes RNA synthesis. However, the exact mechanism of initiation remains to be fully elucidated. Here, using single mRNA detection and dual reporter studies, we show that increased intracellular magnesium concentration affects Plac initiation complex formation resulting in a highly dynamic process over the cell growth phases. Mg2+ regulates transcription transition, which modulates bimodality of mRNA distribution in the exponential phase. We reveal that Mg2+ regulates the size and frequency of the mRNA burst by changing the open complex duration. Moreover, increasing magnesium concentration leads to higher intrinsic and extrinsic noise in the exponential phase. RNAP-Mg2+ interaction simulation reveals critical movements creating a shorter contact distance between aspartic acid residues and Nucleotide Triphosphate residues and increasing electrostatic charges in the active site. Our findings provide unique biophysical insights into the balanced mechanism of genetic determinants and magnesium ion in transcription initiation regulation during cell growth.

Mycobacterium tuberculosis cAMP Receptor Protein (Rv3676) Differs from the Escherichia coli Paradigm in Its cAMP Binding and DNA Binding Properties and Transcription Activation Properties*

PubMed Central

Stapleton, Melanie; Haq, Ihtshamul; Hunt, Debbie M.; Arnvig, Kristine B.; Artymiuk, Peter J.; Buxton, Roger S.; Green, Jeffrey

2010-01-01

The pathogen Mycobacterium tuberculosis produces a burst of cAMP upon infection of macrophages. Bacterial cyclic AMP receptor proteins (CRP) are transcription factors that respond to cAMP by binding at target promoters when cAMP concentrations increase. Rv3676 (CRPMt) is a CRP family protein that regulates expression of genes (rpfA and whiB1) that are potentially involved in M. tuberculosis persistence and/or emergence from the dormant state. Here, the CRPMt homodimer is shown to bind two molecules of cAMP (one per protomer) at noninteracting sites. Furthermore, cAMP binding by CRPMt was relatively weak, entropy driven, and resulted in a relatively small enhancement in DNA binding. Tandem CRPMt-binding sites (CRP1 at −58.5 and CRP2 at −37.5) were identified at the whiB1 promoter (PwhiB1). In vitro transcription reactions showed that CRP1 is an activating site and that CRP2, which was only occupied in the presence of cAMP or at high CRPMt concentrations in the absence of cAMP, is a repressing site. Binding of CRPMt to CRP1 was not essential for open complex formation but was required for transcription activation. Thus, these data suggest that binding of CRPMt to the PwhiB1 CRP1 site activates transcription at a step after open complex formation. In contrast, high cAMP concentrations allowed occupation of both CRP1 and CRP2 sites, resulting in inhibition of open complex formation. Thus, M. tuberculosis CRP has evolved several distinct characteristics, compared with the Escherichia coli CRP paradigm, to allow it to regulate gene expression against a background of high concentrations of cAMP. PMID:20028978

Vector-Based Data Services for NASA Earth Science

NASA Astrophysics Data System (ADS)

Rodriguez, J.; Roberts, J. T.; Ruvane, K.; Cechini, M. F.; Thompson, C. K.; Boller, R. A.; Baynes, K.

2016-12-01

Vector data sources offer opportunities for mapping and visualizing science data in a way that allows for more customizable rendering and deeper data analysis than traditional raster images, and popular formats like GeoJSON and Mapbox Vector Tiles allow diverse types of geospatial data to be served in a high-performance and easily consumed-package. Vector data is especially suited to highly dynamic mapping applications and visualization of complex datasets, while growing levels of support for vector formats and features in open-source mapping clients has made utilizing them easier and more powerful than ever. NASA's Global Imagery Browse Services (GIBS) is working to make NASA data more easily and conveniently accessible than ever by serving vector datasets via GeoJSON, Mapbox Vector Tiles, and raster images. This presentation will review these output formats, the services, including WFS, WMS, and WMTS, that can be used to access the data, and some ways in which vector sources can be utilized in popular open-source mapping clients like OpenLayers. Lessons learned from GIBS' recent move towards serving vector will be discussed, as well as how to use GIBS open source software to create, configure, and serve vector data sources using Mapserver and the GIBS OnEarth Apache module.

Using mLearning and MOOCs to Understand Chaos, Emergence, and Complexity in Education

ERIC Educational Resources Information Center

deWaard, Inge; Abajian, Sean; Gallagher, Michael Sean; Hogue, Rebecca; Keskin, Nilgun; Koutropoulos, Apostolos; Rodriguez, Osvaldo C.

2011-01-01

In this paper, we look at how the massive open online course (MOOC) format developed by connectivist researchers and enthusiasts can help analyze the complexity, emergence, and chaos at work in the field of education today. We do this through the prism of a MobiMOOC, a six-week course focusing on mLearning that ran from April to May 2011. MobiMOOC…

Interactions between the cyclic AMP receptor protein and the alpha subunit of RNA polymerase at the Escherichia coli galactose operon P1 promoter.

PubMed

Attey, A; Belyaeva, T; Savery, N; Hoggett, J; Fujita, N; Ishihama, A; Busby, S

1994-10-25

DNAase I footprinting has been used to study open complexes between Escherichia coli RNA polymerase and the galactose operon P1 promoter, both in the absence and the presence of CRP (the cyclic AMP receptor protein, a transcription activator). From the effects of deletion of the C-terminal part of the RNA polymerase alpha subunit, we deduce that alpha binds at the upstream end of both the binary RNA polymerase-galP1 and ternary RNA polymerase-CRP-galP1 complexes. Disruption of the alpha-upstream contact suppresses open complex formation at galP1 at lower temperatures. In ternary RNA polymerase-CRP-galP1 complexes, alpha appears to make direct contact with Activating Region 1 in CRP. DNAase I footprinting has been used to detect and quantify interactions between purified alpha and CRP bound at galP1.

Interactions between the cyclic AMP receptor protein and the alpha subunit of RNA polymerase at the Escherichia coli galactose operon P1 promoter.

PubMed Central

Attey, A; Belyaeva, T; Savery, N; Hoggett, J; Fujita, N; Ishihama, A; Busby, S

1994-01-01

DNAase I footprinting has been used to study open complexes between Escherichia coli RNA polymerase and the galactose operon P1 promoter, both in the absence and the presence of CRP (the cyclic AMP receptor protein, a transcription activator). From the effects of deletion of the C-terminal part of the RNA polymerase alpha subunit, we deduce that alpha binds at the upstream end of both the binary RNA polymerase-galP1 and ternary RNA polymerase-CRP-galP1 complexes. Disruption of the alpha-upstream contact suppresses open complex formation at galP1 at lower temperatures. In ternary RNA polymerase-CRP-galP1 complexes, alpha appears to make direct contact with Activating Region 1 in CRP. DNAase I footprinting has been used to detect and quantify interactions between purified alpha and CRP bound at galP1. Images PMID:7971267

A Developmental Framework for Complex Plasmodesmata Formation Revealed by Large-Scale Imaging of the Arabidopsis Leaf Epidermis[W

PubMed Central

Fitzgibbon, Jessica; Beck, Martina; Zhou, Ji; Faulkner, Christine; Robatzek, Silke; Oparka, Karl

2013-01-01

Plasmodesmata (PD) form tubular connections that function as intercellular communication channels. They are essential for transporting nutrients and for coordinating development. During cytokinesis, simple PDs are inserted into the developing cell plate, while during wall extension, more complex (branched) forms of PD are laid down. We show that complex PDs are derived from existing simple PDs in a pattern that is accelerated when leaves undergo the sink–source transition. Complex PDs are inserted initially at the three-way junctions between epidermal cells but develop most rapidly in the anisocytic complexes around stomata. For a quantitative analysis of complex PD formation, we established a high-throughput imaging platform and constructed PDQUANT, a custom algorithm that detected cell boundaries and PD numbers in different wall faces. For anticlinal walls, the number of complex PDs increased with increasing cell size, while for periclinal walls, the number of PDs decreased. Complex PD insertion was accelerated by up to threefold in response to salicylic acid treatment and challenges with mannitol. In a single 30-min run, we could derive data for up to 11k PDs from 3k epidermal cells. This facile approach opens the door to a large-scale analysis of the endogenous and exogenous factors that influence PD formation. PMID:23371949

Correlations between Community Structure and Link Formation in Complex Networks

PubMed Central

Liu, Zhen; He, Jia-Lin; Kapoor, Komal; Srivastava, Jaideep

2013-01-01

Background Links in complex networks commonly represent specific ties between pairs of nodes, such as protein-protein interactions in biological networks or friendships in social networks. However, understanding the mechanism of link formation in complex networks is a long standing challenge for network analysis and data mining. Methodology/Principal Findings Links in complex networks have a tendency to cluster locally and form so-called communities. This widely existed phenomenon reflects some underlying mechanism of link formation. To study the correlations between community structure and link formation, we present a general computational framework including a theory for network partitioning and link probability estimation. Our approach enables us to accurately identify missing links in partially observed networks in an efficient way. The links having high connection likelihoods in the communities reveal that links are formed preferentially to create cliques and accordingly promote the clustering level of the communities. The experimental results verify that such a mechanism can be well captured by our approach. Conclusions/Significance Our findings provide a new insight into understanding how links are created in the communities. The computational framework opens a wide range of possibilities to develop new approaches and applications, such as community detection and missing link prediction. PMID:24039818

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bowen, Benjamin; Ruebel, Oliver; Fischer, Curt Fischer R.

BASTet is an advanced software library written in Python. BASTet serves as the analysis and storage library for the OpenMSI project. BASTet is an integrate framework for: i) storage of spectral imaging data, ii) storage of derived analysis data, iii) provenance of analyses, iv) integration and execution of analyses via complex workflows. BASTet implements the API for the HDF5 storage format used by OpenMSI. Analyses that are developed using BASTet benefit from direct integration with storage format, automatic tracking of provenance, and direct integration with command-line and workflow execution tools. BASTet also defines interfaces to enable developers to directly integratemore » their analysis with OpenMSI's web-based viewing infrastruture without having to know OpenMSI. BASTet also provides numerous helper classes and tools to assist with the conversion of data files, ease parallel implementation of analysis algorithms, ease interaction with web-based functions, description methods for data reduction. BASTet also includes detailed developer documentation, user tutorials, iPython notebooks, and other supporting documents.« less

Electrostatic interactions lead to the formation of asymmetric collagen-phosphophoryn aggregates.

PubMed

Dahl, Thomas; Veis, Arthur

2003-01-01

In bone and dentin the formation and mineralization of the extra cellular matrix structure is a complex process highly dependent on intermolecular interactions. In dentin, the phosphophoryns (PP) and type I collagen (COL1) are the major constituents implicated in mineralization. Thus, as a first step in understanding the tissue organization, we have initiated a study of their interaction as a function of pH, ionic strength, and relative concentrations or mixing ratios. Complex formation has been analyzed by dynamic light scattering to detect aggregate formation and by rotary shadowing electron microscopy (EM) to determine aggregate shape. The EM data showed that at the pH values studied, the PP-COL1 interaction leads to the formation of large fibrillar aggregates in which the PP are present along the fibril surfaces. The quantitative phase distribution data showed a 1/1 molar equivalence at the maximum aggregation point, not at electrostatic PP-COL1 equivalence. As the ionic strength was raised, the PP-COL1 aggregates became smaller but the binding and asymmetric fibrillar aggregation persisted. In EM, the PP appear as dense spheres. Along the surfaces of the collagen aggregates, the PP are larger and more open or extended, suggesting that COL1-bound PP may undergo a conformational change, opening up so that a single PP molecule might interact with and electrostatically link several COL1 molecules. This might have important implications for dentin structure, stability, and mineralization.

Historical review of die drool phenomenon during plastics extrusion

NASA Astrophysics Data System (ADS)

Musil, Jan; Zatloukal, Martin

2013-04-01

Die drool phenomenon is defined as unwanted spontaneous accumulation of extruded polymer melt on open faces of extrusion die during extrusion process. Such accumulated material builds up on the die exit and frequently or continually sticks onto the extruded product and thus damages it. Since die drool appears, extrusion process must be shut down and die exit must be manually cleaned which is time and money consuming. Although die drool is complex phenomenon and its formation mechanism is not fully understood yet, variety of proposed explanations of its formation mechanism and also many ways to its elimination can be found in open literature. Our review presents in historical order breakthrough works in the field of die drool research, shows many ways to suppress it, introduces methods for its quantitative evaluation and composition analysis and summarizes theories of die drool formation mechanism which can be helpful for extrusion experts.

Phase behaviour and structure of stable complexes of oppositely charged polyelectrolytes

NASA Astrophysics Data System (ADS)

Mengarelli, V.; Auvray, L.; Zeghal, M.

2009-03-01

We study the formation and structure of stable electrostatic complexes between oppositely charged polyelectrolytes, a long polymethacrylic acid and a shorter polyethylenimine, at low pH, where the polyacid is weakly charged. We explore the phase diagram as a function of the charge and concentration ratio of the constituents. In agreement with theory, turbidity and ζ potential measurements show two distinct regimes of weak and strong complexation, which appear successively as the pH is increased and are separated by a well-defined limit. Weak complexes observed by neutron scattering and contrast matching have an open, non-compact structure, while strong complexes are condensed.

Molecular dynamics simulations give insight into the conformational change, complex formation, and electron transfer pathway for cytochrome P450 reductase

PubMed Central

Sündermann, Axel; Oostenbrink, Chris

2013-01-01

Cytochrome P450 reductase (CYPOR) undergoes a large conformational change to allow for an electron transfer to a redox partner to take place. After an internal electron transfer over its cofactors, it opens up to facilitate the interaction and electron transfer with a cytochrome P450. The open conformation appears difficult to crystallize. Therefore, a model of a human CYPOR in the open conformation was constructed to be able to investigate the stability and conformational change of this protein by means of molecular dynamics simulations. Since the role of the protein is to provide electrons to a redox partner, the interactions with cytochrome P450 2D6 (2D6) were investigated and a possible complex structure is suggested. Additionally, electron pathway calculations with a newly written program were performed to investigate which amino acids relay the electrons from the FMN cofactor of CYPOR to the HEME of 2D6. Several possible interacting amino acids in the complex, as well as a possible electron transfer pathway were identified and open the way for further investigation by site directed mutagenesis studies. PMID:23832577

The structure of a ring-opened proliferating cell nuclear antigen-replication factor C complex revealed by fluorescence energy transfer.

PubMed

Zhuang, Zhihao; Yoder, Bonita L; Burgers, Peter M J; Benkovic, Stephen J

2006-02-21

Numerous proteins that function in DNA metabolic pathways are known to interact with the proliferating cell nuclear antigen (PCNA). The important function of PCNA in stimulating various cellular activities requires its topological linkage with DNA. Loading of the circular PCNA onto duplex DNA requires the activity of a clamp-loader [replication factor C (RFC)] complex and the energy derived from ATP hydrolysis. The mechanistic and structural details regarding PCNA loading by the RFC complex are still developing. In particular, the positive identification of a long-hypothesized structure of an open clamp-RFC complex as an intermediate in loading has remained elusive. In this study, we capture an open yeast PCNA clamp in a complex with RFC through fluorescence energy transfer experiments. We also follow the topological transitions of PCNA in the various steps of the clamp-loading pathway through both steady-state and stopped-flow fluorescence studies. We find that ATP effectively drives the clamp-loading process to completion with the formation of the closed PCNA bound to DNA, whereas ATPgammaS cannot. The information derived from this work complements that obtained from previous structural and mechanistic studies and provides a more complete picture of a eukaryotic clamp-loading pathway using yeast as a paradigm.

ORBDA: An openEHR benchmark dataset for performance assessment of electronic health record servers.

PubMed

Teodoro, Douglas; Sundvall, Erik; João Junior, Mario; Ruch, Patrick; Miranda Freire, Sergio

2018-01-01

The openEHR specifications are designed to support implementation of flexible and interoperable Electronic Health Record (EHR) systems. Despite the increasing number of solutions based on the openEHR specifications, it is difficult to find publicly available healthcare datasets in the openEHR format that can be used to test, compare and validate different data persistence mechanisms for openEHR. To foster research on openEHR servers, we present the openEHR Benchmark Dataset, ORBDA, a very large healthcare benchmark dataset encoded using the openEHR formalism. To construct ORBDA, we extracted and cleaned a de-identified dataset from the Brazilian National Healthcare System (SUS) containing hospitalisation and high complexity procedures information and formalised it using a set of openEHR archetypes and templates. Then, we implemented a tool to enrich the raw relational data and convert it into the openEHR model using the openEHR Java reference model library. The ORBDA dataset is available in composition, versioned composition and EHR openEHR representations in XML and JSON formats. In total, the dataset contains more than 150 million composition records. We describe the dataset and provide means to access it. Additionally, we demonstrate the usage of ORBDA for evaluating inserting throughput and query latency performances of some NoSQL database management systems. We believe that ORBDA is a valuable asset for assessing storage models for openEHR-based information systems during the software engineering process. It may also be a suitable component in future standardised benchmarking of available openEHR storage platforms.

ORBDA: An openEHR benchmark dataset for performance assessment of electronic health record servers

PubMed Central

Sundvall, Erik; João Junior, Mario; Ruch, Patrick; Miranda Freire, Sergio

2018-01-01

The openEHR specifications are designed to support implementation of flexible and interoperable Electronic Health Record (EHR) systems. Despite the increasing number of solutions based on the openEHR specifications, it is difficult to find publicly available healthcare datasets in the openEHR format that can be used to test, compare and validate different data persistence mechanisms for openEHR. To foster research on openEHR servers, we present the openEHR Benchmark Dataset, ORBDA, a very large healthcare benchmark dataset encoded using the openEHR formalism. To construct ORBDA, we extracted and cleaned a de-identified dataset from the Brazilian National Healthcare System (SUS) containing hospitalisation and high complexity procedures information and formalised it using a set of openEHR archetypes and templates. Then, we implemented a tool to enrich the raw relational data and convert it into the openEHR model using the openEHR Java reference model library. The ORBDA dataset is available in composition, versioned composition and EHR openEHR representations in XML and JSON formats. In total, the dataset contains more than 150 million composition records. We describe the dataset and provide means to access it. Additionally, we demonstrate the usage of ORBDA for evaluating inserting throughput and query latency performances of some NoSQL database management systems. We believe that ORBDA is a valuable asset for assessing storage models for openEHR-based information systems during the software engineering process. It may also be a suitable component in future standardised benchmarking of available openEHR storage platforms. PMID:29293556

Generation of open biomedical datasets through ontology-driven transformation and integration processes.

PubMed

Carmen Legaz-García, María Del; Miñarro-Giménez, José Antonio; Menárguez-Tortosa, Marcos; Fernández-Breis, Jesualdo Tomás

2016-06-03

Biomedical research usually requires combining large volumes of data from multiple heterogeneous sources, which makes difficult the integrated exploitation of such data. The Semantic Web paradigm offers a natural technological space for data integration and exploitation by generating content readable by machines. Linked Open Data is a Semantic Web initiative that promotes the publication and sharing of data in machine readable semantic formats. We present an approach for the transformation and integration of heterogeneous biomedical data with the objective of generating open biomedical datasets in Semantic Web formats. The transformation of the data is based on the mappings between the entities of the data schema and the ontological infrastructure that provides the meaning to the content. Our approach permits different types of mappings and includes the possibility of defining complex transformation patterns. Once the mappings are defined, they can be automatically applied to datasets to generate logically consistent content and the mappings can be reused in further transformation processes. The results of our research are (1) a common transformation and integration process for heterogeneous biomedical data; (2) the application of Linked Open Data principles to generate interoperable, open, biomedical datasets; (3) a software tool, called SWIT, that implements the approach. In this paper we also describe how we have applied SWIT in different biomedical scenarios and some lessons learned. We have presented an approach that is able to generate open biomedical repositories in Semantic Web formats. SWIT is able to apply the Linked Open Data principles in the generation of the datasets, so allowing for linking their content to external repositories and creating linked open datasets. SWIT datasets may contain data from multiple sources and schemas, thus becoming integrated datasets.

Fracture Reactivation in Chemically Reactive Rock Systems

NASA Astrophysics Data System (ADS)

Eichhubl, P.; Hooker, J. N.

2013-12-01

Reactivation of existing fractures is a fundamental process of brittle failure that controls the nucleation of earthquake ruptures, propagation and linkage of hydraulic fractures in oil and gas production, and the evolution of fault and fracture networks and thus of fluid and heat transport in the upper crust. At depths below 2-3 km, and frequently shallower, brittle processes of fracture growth, linkage, and reactivation compete with chemical processes of fracture sealing by mineral precipitation, with precipitation rates similar to fracture opening rates. We recently found rates of fracture opening in tectonically quiescent settings of 10-20 μm/m.y., rates similar to euhedral quartz precipitation under these conditions. The tendency of existing partially or completely cemented fractures to reactivate will vary depending on strain rate, mineral precipitation kinetics, strength contrast between host rock and fracture cement, stress conditions, degree of fracture infill, and fracture network geometry. Natural fractures in quartzite of the Cambrian Eriboll Formation, NW Scotland, exhibit a complex history of fracture formation and reactivation, with reactivation involving both repeated crack-seal opening-mode failure and shear failure of fractures that formed in opening mode. Fractures are partially to completely sealed with crack-seal or euhedral quartz cement or quartz cement fragmented by shear reactivation. Degree of cementation controls the tendency of fractures for later shear reactivation, to interact elastically with adjacent open fractures, and their intersection behavior. Using kinematic, dynamic, and diagenetic criteria, we determine the sequence of opening-mode fracture formation and later shear reactivation. We find that sheared fracture systems of similar orientation display spatially varying sense of slip We attribute these inconsistent directions of shear reactivation to 1) a heterogeneous stress field in this highly fractured rock unit and 2) variations in the degree of fracture cement infill in fractures of same orientation, allowing fractures to reactivate at times when adjacent, more cemented fractures remain dormant. The observed interaction of chemical and mechanical fracture growth and sealing processes in this chemically reactive and heavily deformed rock unit results in a complex fracture network geometry not generally observed in less chemically reactive, shallower crustal environments.

Effect of heparin and heparan sulphate on open promoter complex formation for a simple tandem gene model using ex situ atomic force microscopy.

PubMed

Chammas, Oliver; Bonass, William A; Thomson, Neil H

2017-05-01

The influence of heparin and heparan sulphate (HepS) on the appearance and analysis of open promoter complex (RP o ) formation by E. coli RNA polymerase (RNAP) holoenzyme (σ 70 RNAP) on linear DNA using ex situ imaging by atomic force microscopy (AFM) has been investigated. Introducing heparin or HepS into the reaction mix significantly reduces non-specific interactions of the σ 70 RNAP and RNAP after RP o formation allowing for better interpretation of complexes shown within AFM images, particularly on DNA templates containing more than one promoter. Previous expectation was that negatively charged polysaccharides, often used as competitive inhibitors of σRNAP binding and RP o formation, would also inhibit binding of the DNA template to the mica support surface and thereby lower the imaging yield of active RNAP-DNA complexes. We found that the reverse of this was true, and that the yield of RP o formation detected by AFM, for a simple tandem gene model containing two λ PR promoters, increased. Moreover and unexpectedly, HepS was more efficient than heparin, with both of them having a dispersive effect on the sample, minimising unwanted RNAP-RNAP interactions as well as non-specific interactions between the RNAP and DNA template. The success of this method relied on the observation that E. coli RNAP has the highest affinity for the mica surface of all the molecular components. For our system, the affinity of the three constituent biopolymers to muscovite mica was RNAP>Heparin or HepS>DNA. While we observed that heparin and HepS can inhibit DNA binding to the mica, the presence of E. coli RNAP overcomes this effect allowing a greater yield of RP o s for AFM analysis. This method can be extended to other DNA binding proteins and enzymes, which have an affinity to mica higher than DNA, to improve sample preparation for AFM studies. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Sleep: An Open-Source Python Software for Visualization, Analysis, and Staging of Sleep Data

PubMed Central

Combrisson, Etienne; Vallat, Raphael; Eichenlaub, Jean-Baptiste; O'Reilly, Christian; Lajnef, Tarek; Guillot, Aymeric; Ruby, Perrine M.; Jerbi, Karim

2017-01-01

We introduce Sleep, a new Python open-source graphical user interface (GUI) dedicated to visualization, scoring and analyses of sleep data. Among its most prominent features are: (1) Dynamic display of polysomnographic data, spectrogram, hypnogram and topographic maps with several customizable parameters, (2) Implementation of several automatic detection of sleep features such as spindles, K-complexes, slow waves, and rapid eye movements (REM), (3) Implementation of practical signal processing tools such as re-referencing or filtering, and (4) Display of main descriptive statistics including publication-ready tables and figures. The software package supports loading and reading raw EEG data from standard file formats such as European Data Format, in addition to a range of commercial data formats. Most importantly, Sleep is built on top of the VisPy library, which provides GPU-based fast and high-level visualization. As a result, it is capable of efficiently handling and displaying large sleep datasets. Sleep is freely available (http://visbrain.org/sleep) and comes with sample datasets and an extensive documentation. Novel functionalities will continue to be added and open-science community efforts are expected to enhance the capacities of this module. PMID:28983246

Sleep: An Open-Source Python Software for Visualization, Analysis, and Staging of Sleep Data.

PubMed

Combrisson, Etienne; Vallat, Raphael; Eichenlaub, Jean-Baptiste; O'Reilly, Christian; Lajnef, Tarek; Guillot, Aymeric; Ruby, Perrine M; Jerbi, Karim

2017-01-01

We introduce Sleep, a new Python open-source graphical user interface (GUI) dedicated to visualization, scoring and analyses of sleep data. Among its most prominent features are: (1) Dynamic display of polysomnographic data, spectrogram, hypnogram and topographic maps with several customizable parameters, (2) Implementation of several automatic detection of sleep features such as spindles, K-complexes, slow waves, and rapid eye movements (REM), (3) Implementation of practical signal processing tools such as re-referencing or filtering, and (4) Display of main descriptive statistics including publication-ready tables and figures. The software package supports loading and reading raw EEG data from standard file formats such as European Data Format, in addition to a range of commercial data formats. Most importantly, Sleep is built on top of the VisPy library, which provides GPU-based fast and high-level visualization. As a result, it is capable of efficiently handling and displaying large sleep datasets. Sleep is freely available (http://visbrain.org/sleep) and comes with sample datasets and an extensive documentation. Novel functionalities will continue to be added and open-science community efforts are expected to enhance the capacities of this module.

Analysis of the complex formation, interaction and electron transfer pathway between the "open" conformation of NADPH-cytochrome P450 reductase and aromatase.

PubMed

Dai, Yuejie; Zhen, Jing; Zhang, Xiuli; Zhong, Yonghui; Liu, Shaodan; Sun, Ziyue; Guo, Yue; Wu, Qingli

2015-09-01

The complex structure of human aromatase (CYP19) and the open form of ΔTGEE mutant NADPH-cytochrome P450 reductase (mCPR) was constructed using template-based protein alignment method. Dynamic simulation of formed complex was performed on NAMD 2.9, in which CHARMm all 27_prot_lipid_na force field and an explicit TIP3P water solvent model were applied. The result showed mCPR in its open conformation could steadily combine with aromatase from the proximal face. Data analysis indicates hydrogen bonds and four salt bridges on the binding surface enhance the interaction between the two protein molecules. Amino acid, Lys108 plays a key role in aromatase activity through the formation of a salt bridge with Asp147 and two hydrogen bonds with Asp147 and Gln150 in mCPR. The optimal pathway for the first electron transfer from CPR to aromatase was revealed and calculated using HARLEM software. The rates for solvent mediated and non-solvent mediated electron transfer from FMNH2 to heme were determined as 1.04×10(6)s(-)(1) and 4.86×10(5)s(-)(1) respectively, which indicates the solvent water can facilitate the electron transfer from FMNH2 to heme. This study presents a novel strategy for the study of the protein-protein interactions based on the template-based protein alignment, which may help new aromtase development targeting the electron transfer between mCPR and aromatase. Copyright © 2015 Elsevier Inc. All rights reserved.

Self-organization of network dynamics into local quantized states

DOE PAGES

Nicolaides, Christos; Juanes, Ruben; Cueto-Felgueroso, Luis

2016-02-17

Self-organization and pattern formation in network-organized systems emerges from the collective activation and interaction of many interconnected units. A striking feature of these non-equilibrium structures is that they are often localized and robust: only a small subset of the nodes, or cell assembly, is activated. Understanding the role of cell assemblies as basic functional units in neural networks and socio-technical systems emerges as a fundamental challenge in network theory. A key open question is how these elementary building blocks emerge, and how they operate, linking structure and function in complex networks. Here we show that a network analogue of themore » Swift-Hohenberg continuum model—a minimal-ingredients model of nodal activation and interaction within a complex network—is able to produce a complex suite of localized patterns. Thus, the spontaneous formation of robust operational cell assemblies in complex networks can be explained as the result of self-organization, even in the absence of synaptic reinforcements.« less

Self-organization of network dynamics into local quantized states.

PubMed

Nicolaides, Christos; Juanes, Ruben; Cueto-Felgueroso, Luis

2016-02-17

Self-organization and pattern formation in network-organized systems emerges from the collective activation and interaction of many interconnected units. A striking feature of these non-equilibrium structures is that they are often localized and robust: only a small subset of the nodes, or cell assembly, is activated. Understanding the role of cell assemblies as basic functional units in neural networks and socio-technical systems emerges as a fundamental challenge in network theory. A key open question is how these elementary building blocks emerge, and how they operate, linking structure and function in complex networks. Here we show that a network analogue of the Swift-Hohenberg continuum model-a minimal-ingredients model of nodal activation and interaction within a complex network-is able to produce a complex suite of localized patterns. Hence, the spontaneous formation of robust operational cell assemblies in complex networks can be explained as the result of self-organization, even in the absence of synaptic reinforcements.

Self-organization of network dynamics into local quantized states

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nicolaides, Christos; Juanes, Ruben; Cueto-Felgueroso, Luis

Self-organization and pattern formation in network-organized systems emerges from the collective activation and interaction of many interconnected units. A striking feature of these non-equilibrium structures is that they are often localized and robust: only a small subset of the nodes, or cell assembly, is activated. Understanding the role of cell assemblies as basic functional units in neural networks and socio-technical systems emerges as a fundamental challenge in network theory. A key open question is how these elementary building blocks emerge, and how they operate, linking structure and function in complex networks. Here we show that a network analogue of themore » Swift-Hohenberg continuum model—a minimal-ingredients model of nodal activation and interaction within a complex network—is able to produce a complex suite of localized patterns. Thus, the spontaneous formation of robust operational cell assemblies in complex networks can be explained as the result of self-organization, even in the absence of synaptic reinforcements.« less

Structure and function of the mycobacterial transcription initiation complex with the essential regulator RbpA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hubin, Elizabeth A.; Fay, Allison; Xu, Catherine

RbpA and CarD are essential transcription regulators in mycobacteria. Mechanistic analyses of promoter open complex (RPo) formation establish that RbpA and CarD cooperatively stimulate formation of an intermediate (RP2) leading to RPo; formation of RP2 is likely a bottleneck step at the majority of mycobacterial promoters. Once RPo forms, CarD also disfavors its isomerization back to RP2. We determined a 2.76 Å-resolution crystal structure of a mycobacterial transcription initiation complex (TIC) with RbpA as well as a CarD/RbpA/TIC model. Both CarD and RbpA bind near the upstream edge of the -10 element where they likely facilitate DNA bending and impedemore » transcription bubble collapse. In vivo studies demonstrate the essential role of RbpA, show the effects of RbpA truncations on transcription and cell physiology, and indicate additional functions for RbpA not evident in vitro. This work provides a framework to understand the control of mycobacterial transcription by RbpA and CarD.« less

Efficient visualization of high-throughput targeted proteomics experiments: TAPIR.

PubMed

Röst, Hannes L; Rosenberger, George; Aebersold, Ruedi; Malmström, Lars

2015-07-15

Targeted mass spectrometry comprises a set of powerful methods to obtain accurate and consistent protein quantification in complex samples. To fully exploit these techniques, a cross-platform and open-source software stack based on standardized data exchange formats is required. We present TAPIR, a fast and efficient Python visualization software for chromatograms and peaks identified in targeted proteomics experiments. The input formats are open, community-driven standardized data formats (mzML for raw data storage and TraML encoding the hierarchical relationships between transitions, peptides and proteins). TAPIR is scalable to proteome-wide targeted proteomics studies (as enabled by SWATH-MS), allowing researchers to visualize high-throughput datasets. The framework integrates well with existing automated analysis pipelines and can be extended beyond targeted proteomics to other types of analyses. TAPIR is available for all computing platforms under the 3-clause BSD license at https://github.com/msproteomicstools/msproteomicstools. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Downstream DNA Tension Regulates the Stability of the T7 RNA Polymerase Initiation Complex

PubMed Central

Skinner, Gary M.; Kalafut, Bennett S.; Visscher, Koen

2011-01-01

Gene transcription by the enzyme RNA polymerase is tightly regulated. In many cases, such as in the lac operon in Escherichia coli, this regulation is achieved through the action of protein factors on DNA. Because DNA is an elastic polymer, its response to enzymatic processing can lead to mechanical perturbations (e.g., linear stretching and supercoiling) that can affect the operation of other DNA processing complexes acting elsewhere on the same substrate molecule. Using an optical-tweezers assay, we measured the binding kinetics between single molecules of bacteriophage T7 RNA polymerase and DNA, as a function of tension. We found that increasing DNA tension under conditions that favor formation of the open complex results in destabilization of the preinitiation complex. Furthermore, with zero ribonucleotides present, when the closed complex is favored, we find reduced tension sensitivity, implying that it is predominantly the open complex that is sensitive. This result strongly supports the “scrunching” model for T7 transcription initiation, as the applied tension acts against the movement of the DNA into the scrunched state, and introduces linear DNA tension as a potential regulatory quantity for transcription initiation. PMID:21320448

Identification and characterization of ten new water gaps in seeds and fruits with physical dormancy and classification of water-gap complexes.

PubMed

Gama-Arachchige, N S; Baskin, J M; Geneve, R L; Baskin, C C

2013-07-01

Physical dormancy (PY) occurs in seeds or fruits of 18 angiosperm families and is caused by a water-impermeable palisade cell layer(s) in seed or fruit coats. Prior to germination, the seed or fruit coat of species with PY must become permeable in order to imbibe water. Breaking of PY involves formation of a small opening(s) (water gap) in a morpho-anatomically specialized area in seeds or fruits known as the water-gap complex. Twelve different water-gap regions in seven families have previously been characterized. However, the water-gap regions had not been characterized in Cucurbitaceae; clade Cladrastis of Fabaceae; subfamilies Bombacoideae, Brownlowioideae and Bythnerioideae of Malvaceae; Nelumbonaceae; subfamily Sapindoideae of Sapindaceae; Rhamnaceae; or Surianaceae. The primary aims of this study were to identify and describe the water gaps of these taxa and to classify all the known water-gap regions based on their morpho-anatomical features. Physical dormancy in 15 species was broken by exposing seeds or fruits to wet or dry heat under laboratory conditions. Water-gap regions of fruits and seeds were identified and characterized by use of microtome sectioning, light microscopy, scanning electron microscopy, dye tracking and blocking experiments. Ten new water-gap regions were identified in seven different families, and two previously hypothesized regions were confirmed. Water-gap complexes consist of (1) an opening that forms after PY is broken; (2) a specialized structure that occludes the gap; and (3) associated specialized tissues. In some species, more than one opening is involved in the initial imbibition of water. Based on morpho-anatomical features, three basic water-gap complexes (Types-I, -II and -III) were identified in species with PY in 16 families. Depending on the number of openings involved in initial imbibition, the water-gap complexes were sub-divided into simple and compound. The proposed classification system enables understanding of the relationships between the water-gap complexes of taxonomically unrelated species with PY.

Pharmacometrics Markup Language (PharmML): Opening New Perspectives for Model Exchange in Drug Development.

PubMed

Swat, M J; Moodie, S; Wimalaratne, S M; Kristensen, N R; Lavielle, M; Mari, A; Magni, P; Smith, M K; Bizzotto, R; Pasotti, L; Mezzalana, E; Comets, E; Sarr, C; Terranova, N; Blaudez, E; Chan, P; Chard, J; Chatel, K; Chenel, M; Edwards, D; Franklin, C; Giorgino, T; Glont, M; Girard, P; Grenon, P; Harling, K; Hooker, A C; Kaye, R; Keizer, R; Kloft, C; Kok, J N; Kokash, N; Laibe, C; Laveille, C; Lestini, G; Mentré, F; Munafo, A; Nordgren, R; Nyberg, H B; Parra-Guillen, Z P; Plan, E; Ribba, B; Smith, G; Trocóniz, I F; Yvon, F; Milligan, P A; Harnisch, L; Karlsson, M; Hermjakob, H; Le Novère, N

2015-06-01

The lack of a common exchange format for mathematical models in pharmacometrics has been a long-standing problem. Such a format has the potential to increase productivity and analysis quality, simplify the handling of complex workflows, ensure reproducibility of research, and facilitate the reuse of existing model resources. Pharmacometrics Markup Language (PharmML), currently under development by the Drug Disease Model Resources (DDMoRe) consortium, is intended to become an exchange standard in pharmacometrics by providing means to encode models, trial designs, and modeling steps.

Pharmacometrics Markup Language (PharmML): Opening New Perspectives for Model Exchange in Drug Development

PubMed Central

Swat, MJ; Moodie, S; Wimalaratne, SM; Kristensen, NR; Lavielle, M; Mari, A; Magni, P; Smith, MK; Bizzotto, R; Pasotti, L; Mezzalana, E; Comets, E; Sarr, C; Terranova, N; Blaudez, E; Chan, P; Chard, J; Chatel, K; Chenel, M; Edwards, D; Franklin, C; Giorgino, T; Glont, M; Girard, P; Grenon, P; Harling, K; Hooker, AC; Kaye, R; Keizer, R; Kloft, C; Kok, JN; Kokash, N; Laibe, C; Laveille, C; Lestini, G; Mentré, F; Munafo, A; Nordgren, R; Nyberg, HB; Parra-Guillen, ZP; Plan, E; Ribba, B; Smith, G; Trocóniz, IF; Yvon, F; Milligan, PA; Harnisch, L; Karlsson, M; Hermjakob, H; Le Novère, N

2015-01-01

The lack of a common exchange format for mathematical models in pharmacometrics has been a long-standing problem. Such a format has the potential to increase productivity and analysis quality, simplify the handling of complex workflows, ensure reproducibility of research, and facilitate the reuse of existing model resources. Pharmacometrics Markup Language (PharmML), currently under development by the Drug Disease Model Resources (DDMoRe) consortium, is intended to become an exchange standard in pharmacometrics by providing means to encode models, trial designs, and modeling steps. PMID:26225259

High resolution digital elevation modelling from TLS and UAV campaign reveals structural complexity at the 2014/15 Holuhraun eruption site, Iceland

NASA Astrophysics Data System (ADS)

Müller, Daniel; Walter, Thomas R.; Schöpa, Anne; Witt, Tanja; Steinke, Bastian; Gudmundsson, Magnús T.; Dürig, Tobias

2017-07-01

Fissure eruptions are commonly linked to magma dikes at depth, associated with elastic and anelastic surface deformation. Elastic deformation is well described by subsidence above, uplift and lateral widening perpendicular to the dike plane. The anelastic part is associated with the formation of a graben, bordered by graben parallel faults that might express as sets of fractures at the surface. Additionally secondary structures, like push ups, bends and step overs yield information about the deforming domain. The formation of such structures associated with fissure eruptions, however, is barely preserved in nature because of the rapid erosion or sediment coverage. Therefore, simple normal fault displacements are commonly assumed at dikes. At the 2014/2015 Holuhraun eruption sites (Iceland), evidence is increasing that the developing fractures are showing variations in their displacement modes. In an attempt to investigate these variations, a fieldwork mapping project combining Terrestrial Laser Scanning (TLS) and Unmanned Aerial Vehicle (UAV) based aerophoto analysis was realized. From this data, we generated locally high resolution Digital Elevation Models (DEMs) and a structural map that allows for identification of kinematic indicators and assessing particularities of the observed structures. We identified 315 fracture segments from satellite data. For single segments we measured strike directions including the amount of opening and opening angles, indicating that many of the measured fractures show transtensional dislocations. Out of these, 81 % are showing significant left-lateral slip, only 17% right-lateral slip and 2% pure tensile opening. We show that local complexities in the fracture traces and geometries are closely related to variations in the transtensional opening direction. Moreover, we identified local changes in fracture azimuths and offsets close to eruption sites, which we speculate to be associated with geometrical changes in the magma feeder itself. Results highlight that opening of fractures associated with an erupting fissure commonly show transtensional modes having both, left-lateral and right-lateral slip, with important implications for interpreting the expression of surface structures at rift zones elsewhere. Results further highlight the great value of UAV based high resolution data to contribute to the integrity of observations of structural complexities at local geologic events.

QSAR DataBank - an approach for the digital organization and archiving of QSAR model information

PubMed Central

2014-01-01

Background Research efforts in the field of descriptive and predictive Quantitative Structure-Activity Relationships or Quantitative Structure–Property Relationships produce around one thousand scientific publications annually. All the materials and results are mainly communicated using printed media. The printed media in its present form have obvious limitations when they come to effectively representing mathematical models, including complex and non-linear, and large bodies of associated numerical chemical data. It is not supportive of secondary information extraction or reuse efforts while in silico studies poses additional requirements for accessibility, transparency and reproducibility of the research. This gap can and should be bridged by introducing domain-specific digital data exchange standards and tools. The current publication presents a formal specification of the quantitative structure-activity relationship data organization and archival format called the QSAR DataBank (QsarDB for shorter, or QDB for shortest). Results The article describes QsarDB data schema, which formalizes QSAR concepts (objects and relationships between them) and QsarDB data format, which formalizes their presentation for computer systems. The utility and benefits of QsarDB have been thoroughly tested by solving everyday QSAR and predictive modeling problems, with examples in the field of predictive toxicology, and can be applied for a wide variety of other endpoints. The work is accompanied with open source reference implementation and tools. Conclusions The proposed open data, open source, and open standards design is open to public and proprietary extensions on many levels. Selected use cases exemplify the benefits of the proposed QsarDB data format. General ideas for future development are discussed. PMID:24910716

Atomic features of an autoantigen in heparin-induced thrombocytopenia (HIT).

PubMed

Cai, Zheng; Zhu, Zhiqiang; Greene, Mark I; Cines, Douglas B

2016-07-01

Autoantigen development is poorly understood at the atomic level. Heparin-induced thrombocytopenia (HIT) is an autoimmune thrombotic disorder caused by antibodies to an antigen composed of platelet factor 4 (PF4) and heparin or cellular glycosaminoglycans (GAGs). In solution, PF4 exists as an equilibrium among monomers, dimers and tetramers. Structural studies of these interacting components helped delineate a multi-step process involved in the pathogenesis of HIT. First, heparin binds to the 'closed' end of the PF4 tetramer and stabilizes its conformation; exposing the 'open' end. Second, PF4 arrays along heparin/GAG chains, which approximate tetramers, form large antigenic complexes that enhance antibody avidity. Third, pathogenic HIT antibodies bind to the 'open' end of stabilized PF4 tetramers to form an IgG/PF4/heparin ternary immune complex and also to propagate the formation of 'ultralarge immune complexes' (ULCs) that contain multiple IgG antibodies. Fourth, ULCs signal through FcγRIIA receptors, activating platelets and monocytes directly and generating thrombin, which transactivates hematopoietic and endothelial cells. A non-pathogenic anti-PF4 antibody prevents tetramer formation, binding of pathogenic antibody, platelet activation and thrombosis, providing a new approach to manage HIT. An improved understanding of the pathogenesis of HIT may lead to novel diagnostics and therapeutics for this autoimmune disease. Copyright © 2016 Elsevier B.V. All rights reserved.

DOTA analogues with a phosphinate-iminodiacetate pendant arm: modification of the complex formation rate with a strongly chelating pendant.

PubMed

Procházková, Soňa; Kubíček, Vojtěch; Böhmová, Zuzana; Holá, Kateřina; Kotek, Jan; Hermann, Petr

2017-08-08

The new ligand H 6 do3aP ida combines the macrocyclic DOTA-like cavity and the open-chain iminodiacetate group connected through a coordinating phosphinate spacer. Its acid-base and coordination properties in solution were studied by potentiometry. Thermodynamic coordination characteristics of both chelating units are similar to those reported for H 4 dota and iminodiacetic acid themselves, respectively, so, macrocyclic and iminodiacetate units behave independently. The formation kinetics of the Ce(iii)-H 6 do3aP ida complex was studied by UV-Vis spectrophotometry. Various out-of-cage intermediates were identified with 1 : 1, 1 : 2 and 2 : 1 ligand-to-metal ratios. The presence of the strongly coordinating iminodiacetate group significantly slows down the metal ion transfer into the macrocyclic cavity and, so, the formation of the in-cage complex is two orders of magnitude slower than that reported for the Ce(iii)-H 4 dota system. The kinetic inertness of the [Ce(do3aP ida )] 3- complex towards acid-assisted dissociation is comparable to that of the [Ce(dota)] - complex. The coordination modes of the ligand are demonstrated in the solid-state structure of [Cu 4 (do3aP ida )(OH)(H 2 O) 4 ]Cl·7.5H 2 O.

Molecular Chaperone Hsp70/Hsp90 Prepares the Mitochondrial Outer Membrane Translocon Receptor Tom71 for Preprotein Loading

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Jingzhi; Qian, Xinguo; Hu, Junbin

2010-11-03

The preproteins targeted to the mitochondria are transported through the translocase of the outer membrane complex. Tom70/Tom71 is a major surface receptor of the translocase of the outer membrane complex for mitochondrial preproteins. The preproteins are escorted to Tom70/Tom71 by molecular chaperones Hsp70 and Hsp90. Here we present the high resolution crystal structures of Tom71 and the protein complexes between Tom71 and the Hsp70/Hsp90 C terminus. The crystal structures indicate that Tom70/Tom71 may exhibit two distinct states. In the closed state, the N-terminal domain of Tom70/Tom71 partially blocks the preprotein-binding pocket. In the open state, the N-terminal domain moves away,more » and the preprotein-binding pocket is fully exposed. The complex formation between the C-terminal EEVD motif of Hsp70/Hsp90 and Tom71 could lock Tom71 in the open state where the preprotein-binding pocket of Tom71 is ready to receive preproteins. The interactions between Hsp70/Hsp90 and Tom71 N-terminal domain generate conformational changes that may increase the volume of the preprotein-binding pocket. The complex formation of Hsp70/Hsp90 and Tom71 also generates significant domain rearrangement within Tom71, which may position the preprotein-binding pocket closer to Hsp70/Hsp90 to facilitate the preprotein transfer from the molecular chaperone to Tom71. Therefore, molecular chaperone Hsp70/Hsp90 may function to prepare the mitochondrial outer membrane receptor Tom71 for preprotein loading.« less

Plant Natural Product Formononetin Protects Rat Cardiomyocyte H9c2 Cells against Oxygen Glucose Deprivation and Reoxygenation via Inhibiting ROS Formation and Promoting GSK-3β Phosphorylation.

PubMed

Cheng, Yuanyuan; Xia, Zhengyuan; Han, Yifan; Rong, Jianhui

2016-01-01

The opening of mitochondrial permeability transition pore (mPTP) is a major cause of cell death in ischemia reperfusion injury. Based on our pilot experiments, plant natural product formononetin enhanced the survival of rat cardiomyocyte H9c2 cells during oxygen glucose deprivation (OGD) and reoxygenation. For mechanistic studies, we focused on two major cellular factors, namely, reactive oxygen species (ROS) and glycogen synthase kinase 3β (GSK-3β), in the regulation of mPTP opening. We found that formononetin suppressed the formation of ROS and superoxide in a concentration-dependent manner. Formononetin also rescued OGD/reoxygenation-induced loss of mitochondrial membrane integrity. Further studies suggested that formononetin induced Akt activation and GSK-3β (Ser9) phosphorylation, thereby reducing GSK-3β activity towards mPTP opening. PI3K and PKC inhibitors abolished the effects of formononetin on mPTP opening and GSK-3β phosphorylation. Immunoprecipitation experiments further revealed that formononetin increased the binding of phosphor-GSK-3β to adenine nucleotide translocase (ANT) while it disrupted the complex of ANT with cyclophilin D. Moreover, immunofluorescence revealed that phospho-GSK-3β (Ser9) was mainly deposited in the space between mitochondria and cell nucleus. Collectively, these results indicated that formononetin protected cardiomyocytes from OGD/reoxygenation injury via inhibiting ROS formation and promoting GSK-3β phosphorylation.

Plant Natural Product Formononetin Protects Rat Cardiomyocyte H9c2 Cells against Oxygen Glucose Deprivation and Reoxygenation via Inhibiting ROS Formation and Promoting GSK-3β Phosphorylation

PubMed Central

Cheng, Yuanyuan; Xia, Zhengyuan; Han, Yifan; Rong, Jianhui

2016-01-01

The opening of mitochondrial permeability transition pore (mPTP) is a major cause of cell death in ischemia reperfusion injury. Based on our pilot experiments, plant natural product formononetin enhanced the survival of rat cardiomyocyte H9c2 cells during oxygen glucose deprivation (OGD) and reoxygenation. For mechanistic studies, we focused on two major cellular factors, namely, reactive oxygen species (ROS) and glycogen synthase kinase 3β (GSK-3β), in the regulation of mPTP opening. We found that formononetin suppressed the formation of ROS and superoxide in a concentration-dependent manner. Formononetin also rescued OGD/reoxygenation-induced loss of mitochondrial membrane integrity. Further studies suggested that formononetin induced Akt activation and GSK-3β (Ser9) phosphorylation, thereby reducing GSK-3β activity towards mPTP opening. PI3K and PKC inhibitors abolished the effects of formononetin on mPTP opening and GSK-3β phosphorylation. Immunoprecipitation experiments further revealed that formononetin increased the binding of phosphor-GSK-3β to adenine nucleotide translocase (ANT) while it disrupted the complex of ANT with cyclophilin D. Moreover, immunofluorescence revealed that phospho-GSK-3β (Ser9) was mainly deposited in the space between mitochondria and cell nucleus. Collectively, these results indicated that formononetin protected cardiomyocytes from OGD/reoxygenation injury via inhibiting ROS formation and promoting GSK-3β phosphorylation. PMID:27034732

New insights into the by-product fatigue mechanism of the photo-induced ring-opening in diarylethenes.

PubMed

Mendive-Tapia, David; Perrier, Aurélie; Bearpark, Michael J; Robb, Michael A; Lasorne, Benjamin; Jacquemin, Denis

2014-09-14

The photochromic properties of diarylethenes, some of the most studied class of molecular switches, are known to be controlled by non-adiabatic decay at a conical intersection seam. Nevertheless, as their fatigue-reaction mechanism - leading to non-photochromic products - is yet to be understood, we investigate the photo-chemical formation of the so-called by-product isomer using three complementary computational methods (MMVB, CASSCF and CASPT2) on three model systems of increasing complexity. We show that for the ring-opening reaction a transition state on S1(2A) involving bond breaking of the penta-ring leads to a low energy S1(2A)/S0(1A) conical intersection seam, which lies above one of the transition states leading to the by-product isomer on the ground state. Therefore, radiationless decay and subsequent side-product formation can take place explaining the photo-degradation responsible for the by-product generation in diarylethene-type molecules. The effect of dynamic electron correlation and the possible role of inter-system crossing along the penta-ring opening coordinate are discussed as well.

Star formation in evolving molecular clouds

NASA Astrophysics Data System (ADS)

Völschow, M.; Banerjee, R.; Körtgen, B.

2017-09-01

Molecular clouds are the principle stellar nurseries of our universe; they thus remain a focus of both observational and theoretical studies. From observations, some of the key properties of molecular clouds are well known but many questions regarding their evolution and star formation activity remain open. While numerical simulations feature a large number and complexity of involved physical processes, this plethora of effects may hide the fundamentals that determine the evolution of molecular clouds and enable the formation of stars. Purely analytical models, on the other hand, tend to suffer from rough approximations or a lack of completeness, limiting their predictive power. In this paper, we present a model that incorporates central concepts of astrophysics as well as reliable results from recent simulations of molecular clouds and their evolutionary paths. Based on that, we construct a self-consistent semi-analytical framework that describes the formation, evolution, and star formation activity of molecular clouds, including a number of feedback effects to account for the complex processes inside those objects. The final equation system is solved numerically but at much lower computational expense than, for example, hydrodynamical descriptions of comparable systems. The model presented in this paper agrees well with a broad range of observational results, showing that molecular cloud evolution can be understood as an interplay between accretion, global collapse, star formation, and stellar feedback.

The glomerular epithelial cell anti-adhesin podocalyxin associates with the actin cytoskeleton through interactions with ezrin.

PubMed

Orlando, R A; Takeda, T; Zak, B; Schmieder, S; Benoit, V M; McQuistan, T; Furthmayr, H; Farquhar, M G

2001-08-01

During development, renal glomerular epithelial cells (podocytes) undergo extensive morphologic changes necessary for creation of the glomerular filtration apparatus. These changes include formation of interdigitating foot processes, replacement of tight junctions with slit diaphragms, and the concomitant opening of intercellular urinary spaces. It was postulated previously and confirmed recently that podocalyxin, a sialomucin, plays a major role in maintaining the urinary space open by virtue of the physicochemical properties of its highly negatively charged ectodomain. This study examined whether the highly conserved cytoplasmic tail of podocalyxin also contributes to the unique organization of podocytes by interacting with the cytoskeletal network found in their cell bodies and foot processes. By immunocytochemistry, it was shown that podocalyxin and the actin binding protein ezrin are co-expressed in podocytes and co-localize along the apical plasma membrane, where they form a co-immunoprecipitable complex. Selective detergent extraction followed by differential centrifugation revealed that some of the podocalyxin cosediments with actin filaments. Moreover, its sedimentation is dependent on polymerized actin and is mediated by complex formation with ezrin. Once formed, podocalyxin/ezrin complexes are very stable, because they are insensitive to actin depolymerization or inactivation of Rho kinase, which is known to be necessary for regulation of ezrin and to mediate Rho-dependent actin organization. These data indicate that in podocytes, podocalyxin is complexed with ezrin, which mediates its link to the actin cytoskeleton. Thus, in addition to its ectodomain, the cytoplasmic tail of podocalyxin also likely contributes to maintaining the unique podocyte morphology.

Structure and function of the mycobacterial transcription initiation complex with the essential regulator RbpA

PubMed Central

Hubin, Elizabeth A; Fay, Allison; Xu, Catherine; Bean, James M; Saecker, Ruth M; Glickman, Michael S; Darst, Seth A; Campbell, Elizabeth A

2017-01-01

RbpA and CarD are essential transcription regulators in mycobacteria. Mechanistic analyses of promoter open complex (RPo) formation establish that RbpA and CarD cooperatively stimulate formation of an intermediate (RP2) leading to RPo; formation of RP2 is likely a bottleneck step at the majority of mycobacterial promoters. Once RPo forms, CarD also disfavors its isomerization back to RP2. We determined a 2.76 Å-resolution crystal structure of a mycobacterial transcription initiation complex (TIC) with RbpA as well as a CarD/RbpA/TIC model. Both CarD and RbpA bind near the upstream edge of the −10 element where they likely facilitate DNA bending and impede transcription bubble collapse. In vivo studies demonstrate the essential role of RbpA, show the effects of RbpA truncations on transcription and cell physiology, and indicate additional functions for RbpA not evident in vitro. This work provides a framework to understand the control of mycobacterial transcription by RbpA and CarD. DOI: http://dx.doi.org/10.7554/eLife.22520.001 PMID:28067618

A Survey of Complex Object Technologies for Digital Libraries

NASA Technical Reports Server (NTRS)

Nelson, Michael L.; Argue, Brad; Efron, Miles; Denn, Sheila; Pattuelli, Maria Cristina

2001-01-01

Many early web-based digital libraries (DLs) had implicit assumptions reflected in their architecture that the unit of focus in the DL (frequently "reports" or "e-prints") would only be manifested in a single, or at most a few, common file formats such as PDF or PostScript. DLs have now matured to the point where their contents are commonly no longer simple files. Complex objects in DLs have emerged from in response to various requirements, including: simple aggregation of formats and supporting files, bundling additional information to aid digital preservation, creating opaque digital objects for e-commerce applications, and the incorporation of dynamic services with the traditional data files. We examine a representative (but not necessarily exhaustive) number of current and recent historical web-based complex object technologies and projects that are applicable to DLs: Aurora, Buckets, ComMentor, Cryptolopes, Digibox, Document Management Alliance, FEDORA, Kahn-Wilensky Framework Digital Objects, Metadata Encoding & Transmission Standard, Multivalent Documents, Open eBooks, VERS Encapsulated Objects, and the Warwick Framework.

Spectroscopic Biomarkers for Monitoring Wound Healing and Infection in Combat Wounds

DTIC Science & Technology

2011-10-01

thrombotic, and fat embolism , and compartment syndrome. In the treatment of such complex traumatic injuries, improved assessment of global and...injuries include traumatic amputations, open fractures , crush injuries, burns, acute vascular disruption, blastwave-associated pressure injuries, air...injury, it develops in only 20% and 11% of patients. Rates of HO formation exceed 50% only in the setting of femoral shaft fractures with

The development of neural correlates for memory formation

PubMed Central

Ofen, Noa

2012-01-01

A growing body of literature considers the development of episodic memory systems in the brain; the majority are neuroimaging studies conducted during memory encoding in order to explore developmental trajectories in memory formation. This review considers evidence from behavioral studies of memory development, neural correlates of memory formation in adults, and structural brain development, all of which form the foundation of a developmental cognitive neuroscience approach to memory development. I then aim to integrate the current evidence from developmental functional neuroimaging studies of memory formation with respect to three hypotheses. First, memory development reflects the development in the use of memory strategies, linked to prefrontal cortex. Second, developmental effects within the medial temporal lobes are more complex, and correspond to current notions about the nature in which the MTL support the formation of memory. Third, neurocognitive changes in content representation influence memory. Open issues and current directions are discussed. PMID:22414608

MRMer, an interactive open source and cross-platform system for data extraction and visualization of multiple reaction monitoring experiments.

PubMed

Martin, Daniel B; Holzman, Ted; May, Damon; Peterson, Amelia; Eastham, Ashley; Eng, Jimmy; McIntosh, Martin

2008-11-01

Multiple reaction monitoring (MRM) mass spectrometry identifies and quantifies specific peptides in a complex mixture with very high sensitivity and speed and thus has promise for the high throughput screening of clinical samples for candidate biomarkers. We have developed an interactive software platform, called MRMer, for managing highly complex MRM-MS experiments, including quantitative analyses using heavy/light isotopic peptide pairs. MRMer parses and extracts information from MS files encoded in the platform-independent mzXML data format. It extracts and infers precursor-product ion transition pairings, computes integrated ion intensities, and permits rapid visual curation for analyses exceeding 1000 precursor-product pairs. Results can be easily output for quantitative comparison of consecutive runs. Additionally MRMer incorporates features that permit the quantitative analysis experiments including heavy and light isotopic peptide pairs. MRMer is open source and provided under the Apache 2.0 license.

Identification and characterization of ten new water gaps in seeds and fruits with physical dormancy and classification of water-gap complexes

PubMed Central

Gama-Arachchige, N. S.; Baskin, J. M.; Geneve, R. L.; Baskin, C. C.

2013-01-01

Background and Aims Physical dormancy (PY) occurs in seeds or fruits of 18 angiosperm families and is caused by a water-impermeable palisade cell layer(s) in seed or fruit coats. Prior to germination, the seed or fruit coat of species with PY must become permeable in order to imbibe water. Breaking of PY involves formation of a small opening(s) (water gap) in a morpho-anatomically specialized area in seeds or fruits known as the water-gap complex. Twelve different water-gap regions in seven families have previously been characterized. However, the water-gap regions had not been characterized in Cucurbitaceae; clade Cladrastis of Fabaceae; subfamilies Bombacoideae, Brownlowioideae and Bythnerioideae of Malvaceae; Nelumbonaceae; subfamily Sapindoideae of Sapindaceae; Rhamnaceae; or Surianaceae. The primary aims of this study were to identify and describe the water gaps of these taxa and to classify all the known water-gap regions based on their morpho-anatomical features. Methods Physical dormancy in 15 species was broken by exposing seeds or fruits to wet or dry heat under laboratory conditions. Water-gap regions of fruits and seeds were identified and characterized by use of microtome sectioning, light microscopy, scanning electron microscopy, dye tracking and blocking experiments. Key Results Ten new water-gap regions were identified in seven different families, and two previously hypothesized regions were confirmed. Water-gap complexes consist of (1) an opening that forms after PY is broken; (2) a specialized structure that occludes the gap; and (3) associated specialized tissues. In some species, more than one opening is involved in the initial imbibition of water. Conclusions Based on morpho-anatomical features, three basic water-gap complexes (Types-I, -II and -III) were identified in species with PY in 16 families. Depending on the number of openings involved in initial imbibition, the water-gap complexes were sub-divided into simple and compound. The proposed classification system enables understanding of the relationships between the water-gap complexes of taxonomically unrelated species with PY. PMID:23649182

Exploring the directionality of Escherichia coli formate hydrogenlyase: a membrane-bound enzyme capable of fixing carbon dioxide to organic acid.

PubMed

Pinske, Constanze; Sargent, Frank

2016-10-01

During mixed-acid fermentation Escherichia coli produces formate, which is initially excreted out the cell. Accumulation of formate, and dropping extracellular pH, leads to biosynthesis of the formate hydrogenlyase (FHL) complex. FHL consists of membrane and soluble domains anchored within the inner membrane. The soluble domain comprises a [NiFe] hydrogenase and a formate dehydrogenase that link formate oxidation directly to proton reduction with the release of CO 2 and H 2 . Thus, the function of FHL is to oxidize excess formate at low pH. FHL subunits share identity with subunits of the respiratory Complex I. In particular, the FHL membrane domain contains subunits (HycC and HycD) that are homologs of NuoL/M/N and NuoH, respectively, which have been implicated in proton translocation. In this work, strain engineering and new assays demonstrate unequivocally the nonphysiological reverse activity of FHL in vivo and in vitro. Harnessing FHL to reduce CO 2 to formate is biotechnologically important. Moreover, assays for both possible FHL reactions provide opportunities to explore the bioenergetics using biochemical and genetic approaches. Comprehensive mutagenesis of hycC did not identify any single amino acid residues essential for FHL operation. However, the HycD E199, E201, and E203 residues were found to be critically important for FHL function. © 2016 The Authors. MicrobiologyOpen published by John Wiley & Sons Ltd.

OpenSearch technology for geospatial resources discovery

NASA Astrophysics Data System (ADS)

Papeschi, Fabrizio; Enrico, Boldrini; Mazzetti, Paolo

2010-05-01

In 2005, the term Web 2.0 has been coined by Tim O'Reilly to describe a quickly growing set of Web-based applications that share a common philosophy of "mutually maximizing collective intelligence and added value for each participant by formalized and dynamic information sharing". Around this same period, OpenSearch a new Web 2.0 technology, was developed. More properly, OpenSearch is a collection of technologies that allow publishing of search results in a format suitable for syndication and aggregation. It is a way for websites and search engines to publish search results in a standard and accessible format. Due to its strong impact on the way the Web is perceived by users and also due its relevance for businesses, Web 2.0 has attracted the attention of both mass media and the scientific community. This explosive growth in popularity of Web 2.0 technologies like OpenSearch, and practical applications of Service Oriented Architecture (SOA) resulted in an increased interest in similarities, convergence, and a potential synergy of these two concepts. SOA is considered as the philosophy of encapsulating application logic in services with a uniformly defined interface and making these publicly available via discovery mechanisms. Service consumers may then retrieve these services, compose and use them according to their current needs. A great degree of similarity between SOA and Web 2.0 may be leading to a convergence between the two paradigms. They also expose divergent elements, such as the Web 2.0 support to the human interaction in opposition to the typical SOA machine-to-machine interaction. According to these considerations, the Geospatial Information (GI) domain, is also moving first steps towards a new approach of data publishing and discovering, in particular taking advantage of the OpenSearch technology. A specific GI niche is represented by the OGC Catalog Service for Web (CSW) that is part of the OGC Web Services (OWS) specifications suite, which provides a set of services for discovery, access, and processing of geospatial resources in a SOA framework. GI-cat is a distributed CSW framework implementation developed by the ESSI Lab of the Italian National Research Council (CNR-IMAA) and the University of Florence. It provides brokering and mediation functionalities towards heterogeneous resources and inventories, exposing several standard interfaces for query distribution. This work focuses on a new GI-cat interface which allows the catalog to be queried according to the OpenSearch syntax specification, thus filling the gap between the SOA architectural design of the CSW and the Web 2.0. At the moment, there is no OGC standard specification about this topic, but an official change request has been proposed in order to enable the OGC catalogues to support OpenSearch queries. In this change request, an OpenSearch extension is proposed providing a standard mechanism to query a resource based on temporal and geographic extents. Two new catalog operations are also proposed, in order to publish a suitable OpenSearch interface. This extended interface is implemented by the modular GI-cat architecture adding a new profiling module called "OpenSearch profiler". Since GI-cat also acts as a clearinghouse catalog, another component called "OpenSearch accessor" is added in order to access OpenSearch compliant services. An important role in the GI-cat extension, is played by the adopted mapping strategy. Two different kind of mappings are required: query, and response elements mapping. Query mapping is provided in order to fit the simple OpenSearch query syntax to the complex CSW query expressed by the OGC Filter syntax. GI-cat internal data model is based on the ISO-19115 profile, that is more complex than the simple XML syndication formats, such as RSS 2.0 and Atom 1.0, suggested by OpenSearch. Once response elements are available, in order to be presented, they need to be translated from the GI-cat internal data model, to the above mentioned syndication formats; the mapping processing, is bidirectional. When GI-cat is used to access OpenSearch compliant services, the CSW query must be mapped to the OpenSearch query, and the response elements, must be translated according to the GI-cat internal data model. As results of such extensions, GI-cat provides a user friendly facade to the complex CSW interface, thus enabling it to be queried, for example, using a browser toolbar.

Structure and mechanics of aegagropilae fiber network.

PubMed

Verhille, Gautier; Moulinet, Sébastien; Vandenberghe, Nicolas; Adda-Bedia, Mokhtar; Le Gal, Patrice

2017-05-02

Fiber networks encompass a wide range of natural and manmade materials. The threads or filaments from which they are formed span a wide range of length scales: from nanometers, as in biological tissues and bundles of carbon nanotubes, to millimeters, as in paper and insulation materials. The mechanical and thermal behavior of these complex structures depends on both the individual response of the constituent fibers and the density and degree of entanglement of the network. A question of paramount importance is how to control the formation of a given fiber network to optimize a desired function. The study of fiber clustering of natural flocs could be useful for improving fabrication processes, such as in the paper and textile industries. Here, we use the example of aegagropilae that are the remains of a seagrass ( Posidonia oceanica ) found on Mediterranean beaches. First, we characterize different aspects of their structure and mechanical response, and second, we draw conclusions on their formation process. We show that these natural aggregates are formed in open sea by random aggregation and compaction of fibers held together by friction forces. Although formed in a natural environment, thus under relatively unconstrained conditions, the geometrical and mechanical properties of the resulting fiber aggregates are quite robust. This study opens perspectives for manufacturing complex fiber network materials.

Driving Forces Controlling Host-Guest Recognition in Supercritical Carbon Dioxide Solvent.

PubMed

Ingrosso, Francesca; Altarsha, Muhannad; Dumarçay, Florence; Kevern, Gwendal; Barth, Danielle; Marsura, Alain; Ruiz-López, Manuel F

2016-02-24

The formation of supramolecular host-guest complexes is a very useful and widely employed tool in chemistry. However, supramolecular chemistry in non-conventional solvents such as supercritical carbon dioxide (scCO2 ), one of the most promising sustainable solvents, is still in its infancy. In this work, we explored a successful route to the development of green processes in supercritical CO2 by combining a theoretical approach with experiments. We were able to synthesize and characterize an inclusion complex between a polar aromatic molecule (benzoic acid) and peracetylated-β-cyclodextrin, which is soluble in the supercritical medium. This finding opens the way to wide, environmental friendly, applications of scCO2 in many areas of chemistry, including supramolecular synthesis, reactivity and catalysis, micro and nano-particle formation, molecular recognition, as well as enhanced extraction processes with increased selectivity. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Cloning and Expression of a Ralstonia eutropha HF39 Gene Mediating Indigo Formation in Escherichia coli

PubMed Central

Drewlo, Sascha; Brämer, Christian O.; Madkour, Mohamed; Mayer, Frank; Steinbüchel, Alexander

2001-01-01

On complex medium Escherichia coli strains carrying hybrid plasmid pBEC/EE:11.0, pSKBEC/BE:9.0, pSKBEC/PP:3.3, or pSKBEC/PP:2.4 harboring genomic DNA of Ralstonia eutropha HF39 produced a blue pigment characterized as indigo by several chemical and spectroscopic methods. A 1,251-bp open reading frame (bec) was cloned and sequenced. The deduced amino acid sequence of bec showed only weak similarities to short-chain acyl-coenzyme A dehydrogenases, and the gene product catalyzed formation of indoxyl, a reactive preliminary stage for production of indigo. PMID:11282658

Complex epithelial remodeling underlie the fusion event in early fetal development of the human penile urethra.

PubMed

Shen, Joel; Overland, Maya; Sinclair, Adriane; Cao, Mei; Yue, Xuan; Cunha, Gerald; Baskin, Laurence

We recently described a two-step process of urethral plate canalization and urethral fold fusion to form the human penile urethra. Canalization ("opening zipper") opens the solid urethral plate into a groove, and fusion ("closing zipper") closes the urethral groove to form the penile urethra. We hypothesize that failure of canalization and/or fusion during human urethral formation can lead to hypospadias. Herein, we use scanning electron microscopy (SEM) and analysis of transverse serial sections to better characterize development of the human fetal penile urethra as contrasted to the development of the human fetal clitoris. Eighteen 7-13 week human fetal external genitalia specimens were analyzed by SEM, and fifteen additional human fetal specimens were sectioned for histologic analysis. SEM images demonstrate canalization of the urethral/vestibular plate in the developing male and female external genitalia, respectively, followed by proximal to distal fusion of the urethral folds in males only. The fusion process during penile development occurs sequentially in multiple layers and through the interlacing of epidermal "cords". Complex epithelial organization is also noted at the site of active canalization. The demarcation between the epidermis of the shaft and the glans becomes distinct during development, and the epithelial tag at the distal tip of the penile and clitoral glans regresses as development progresses. In summary, SEM analysis of human fetal specimens supports the two-zipper hypothesis of formation of the penile urethra. The opening zipper progresses from proximal to distal along the shaft of the penis and clitoris into the glans in identical fashion in both sexes. The closing zipper mechanism is active only in males and is not a single process but rather a series of layered fusion events, uniquely different from the simple fusion of two epithelial surfaces as occurs in formation of the palate and neural tube. Copyright © 2016 International Society of Differentiation. Published by Elsevier B.V. All rights reserved.

On the chemical ladder of esters. Detection and formation of ethyl formate in the W51 e2 hot molecular core

NASA Astrophysics Data System (ADS)

Rivilla, V. M.; Beltrán, M. T.; Martín-Pintado, J.; Fontani, F.; Caselli, P.; Cesaroni, R.

2017-03-01

Context. In recent years, the detection of organic molecules with increasing complexity and potential biological relevance is opening the possibility to understand the formation of the building blocks of life in the interstellar medium. One of the families of molecules of substantial astrobiological interest are the esters. The simplest ester, methyl formate (CH3OCHO), is rather abundant in star-forming regions. The next step in the chemical complexity of esters is ethyl formate, C2H5OCHO. Despite the increase in sensitivity of current telescopes, the detection of complex molecules with more than ten atoms such as C2H5OCHO is still a challenge. Only two detections of this species have been reported so far, which strongly limits our understanding of how complex molecules are formed in the interstellar medium. New detections towards additional sources with a wide range of physical conditions are crucial to differentiate between competing chemical models based on dust grain surface and gas-phase chemistry. Aims: We have searched for ethyl formate towards the W51 e2 hot molecular core, one of the most chemically rich sources in the Galaxy and one of the most promising regions to study prebiotic chemistry, especially after the recent discovery of the P-O bond, key in the formation of DNA. Methods: We have analyzed a spectral line survey towards the W51 e2 hot molecular core, which covers 44 GHz in the 1, 2 and 3 mm bands, carried out with the IRAM 30 m telescope. Results: We report the detection of the trans and gauche conformers of ethyl formate. A local thermodynamic equilibrium analysis indicates that the excitation temperature is 78 ± 10 K and that the two conformers have similar source-averaged column densities of (2.0 ± 0.3) × 10-16 cm-2 and an abundance of 10-8. We compare for the first time the observed molecular abundances of ethyl formate with different competing chemical models based on grain surface and gas-phase chemistry. Conclusions: We propose that grain-surface chemistry may have a dominant role in the formation of ethyl formate (and other complex organic molecules) in hot molecular cores, rather than reactions in the gas phase. Based on observations carried out with the IRAM 30 m Telescope. IRAM is supported by INSU/CNRS (France), MPG (Germany) and IGN (Spain).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Yanli; Juranek, Stefan; Li, Haitao

Here we report on a 3.0 {angstrom} crystal structure of a ternary complex of wild-type Thermus thermophilus argonaute bound to a 5'-phosphorylated 21-nucleotide guide DNA and a 20-nucleotide target RNA containing cleavage-preventing mismatches at the 10-11 step. The seed segment (positions 2 to 8) adopts an A-helical-like Watson-Crick paired duplex, with both ends of the guide strand anchored in the complex. An arginine, inserted between guide-strand bases 10 and 11 in the binary complex, locking it in an inactive conformation, is released on ternary complex formation. The nucleic-acid-binding channel between the PAZ- and PIWI-containing lobes of argonaute widens on formationmore » of a more open ternary complex. The relationship of structure to function was established by determining cleavage activity of ternary complexes containing position-dependent base mismatch, bulge and 2'-O-methyl modifications. Consistent with the geometry of the ternary complex, bulges residing in the seed segments of the target, but not the guide strand, were better accommodated and their complexes were catalytically active.« less

Brief Communication: Mapping river ice using drones and structure from motion

NASA Astrophysics Data System (ADS)

Alfredsen, Knut; Haas, Christian; Tuhtan, Jeffrey A.; Zinke, Peggy

2018-02-01

In cold climate regions, the formation and break-up of river ice is important for river morphology, winter water supply, and riparian and instream ecology as well as for hydraulic engineering. Data on river ice is therefore significant, both to understand river ice processes directly and to assess ice effects on other systems. Ice measurement is complicated due to difficult site access, the inherent complexity of ice formations, and the potential danger involved in carrying out on-ice measurements. Remote sensing methods are therefore highly useful, and data from satellite-based sensors and, increasingly, aerial and terrestrial imagery are currently applied. Access to low cost drone systems with quality cameras and structure from motion software opens up a new possibility for mapping complex ice formations. Through this method, a georeferenced surface model can be built and data on ice thickness, spatial distribution, and volume can be extracted without accessing the ice, and with considerably fewer measurement efforts compared to traditional surveying methods. A methodology applied to ice mapping is outlined here, and examples are shown of how to successfully derive quantitative data on ice processes.

Radio data archiving system

NASA Astrophysics Data System (ADS)

Knapic, C.; Zanichelli, A.; Dovgan, E.; Nanni, M.; Stagni, M.; Righini, S.; Sponza, M.; Bedosti, F.; Orlati, A.; Smareglia, R.

2016-07-01

Radio Astronomical Data models are becoming very complex since the huge possible range of instrumental configurations available with the modern Radio Telescopes. What in the past was the last frontiers of data formats in terms of efficiency and flexibility is now evolving with new strategies and methodologies enabling the persistence of a very complex, hierarchical and multi-purpose information. Such an evolution of data models and data formats require new data archiving techniques in order to guarantee data preservation following the directives of Open Archival Information System and the International Virtual Observatory Alliance for data sharing and publication. Currently, various formats (FITS, MBFITS, VLBI's XML description files and ancillary files) of data acquired with the Medicina and Noto Radio Telescopes can be stored and handled by a common Radio Archive, that is planned to be released to the (inter)national community by the end of 2016. This state-of-the-art archiving system for radio astronomical data aims at delegating as much as possible to the software setting how and where the descriptors (metadata) are saved, while the users perform user-friendly queries translated by the web interface into complex interrogations on the database to retrieve data. In such a way, the Archive is ready to be Virtual Observatory compliant and as much as possible user-friendly.

Bioinspired peony-like beta-Ni(OH)2 nanostructures with enhanced electrochemical activity and superhydrophobicity.

PubMed

Cao, Huaqiang; Zheng, He; Liu, Kaiyu; Warner, Jamie H

2010-02-01

Constructing complex nanostructures has become increasingly important in the development of hydrogen storage, self-cleaning materials, and the formation of chiral branched nanowires. Several approaches have been developed to generate complex nanostructures, which have led to novel applications. Combining biology and nanotechnology through the utilization of biomolecules to chemically template the growth of complex nanostructures during synthesis has aroused great interest. Herein, we use a biomolecule-assisted hydrothermal method to synthesize beta-phase Ni(OH)(2) peony-like complex nanostructures with second-order structure nanoplate structure. The novel beta-Ni(OH)(2) nanostructures exhibit high-power Ni/MH battery performance, close to the theoretical capacity of Ni(OH)(2), as well as controlled wetting behavior. We demonstrate that this bioinspired route to generate a complex nanostructure has applications in environmental protection and green secondary cells. This approach opens up opportunities for the synthesis and potential applications of new kinds of nanostructures.

Colin A. Greenshields, DC: the Canadian Memorial Chiropractic College’s first graduate

PubMed Central

Brown, Douglas M.

2012-01-01

This biographical study investigates the complex tribulations and impressive accomplishments of Dr. Colin Greenshields. Part I (the Formative Years) goes back to his ancestors in Great Britain and forward to his graduation from CMCC in 1948. Part II (the Professional Years) begins with the opening of Colin’s office in St. Catharines, ON, and proceeds through his professional career and multiple leadership roles to his retirement in 1986. PMID:22675227

Overcoming parochialism: interdisciplinary training of the generalist team.

PubMed

Benson, J A

1997-01-01

The work force that will staff most health care systems of the future will include a complex array of professionals working together in teams. The traditional inpatient model of patient care has been only multidisciplinary--nurses, medical social workers, dietitians, pharmacists, and physicians, all interested in each patient, but with divided responsibilities, training formats, and faculties--whereas interdisciplinary teams openly share decision making, expectations for care, goals for the team, and mutual respect.

Open Vessel Data Management (OpenVDM), Open-source Software to Assist Vessel Operators with the Task of Ship-wide Data Management.

NASA Astrophysics Data System (ADS)

Pinner, J. W., IV

2016-02-01

Data from shipboard oceanographic sensors are collected in various ASCii, binary, open and proprietary formats. Acquiring all of these formats using single, monolithic data acquisition system (DAS) can be cumbersome, complex and difficult to adapt for the ever changing suite of emerging oceanographic sensors. Another approach to the at-sea data acquisition challenge is to utilize multiple DAS software packages and corral the resulting data files with a ship-wide data management system. The Open Vessel Data Management project (OpenVDM) implements this second approach to ship-wide data management and over the last three years has successfully demonstrated it's ability to deliver a consistent cruise data package to scientists while reducing the workload placed on marine technicians. In addition to meeting the at-sea and post-cruise needs of scientists OpenVDM is helping vessel operators better adhere to the recommendations and best practices set forth by 3rd party data management and data quality groups such as R2R and SAMOS. OpenVDM also includes tools for supporting telepresence-enabled ocean research/exploration such as bandwidth-efficient ship-to-shore data transfers, shore-side data access, data visualization and near-real-time data quality tests and data statistics. OpenVDM is currently operating aboard three vessels. The R/V Endeavor, operated by the University of Rhode Island, is a regional-class UNOLS research vessel operating under the traditional NFS, P.I. driven model. The E/V Nautilus, operated by the Ocean Exploration Trust specializes in ROV-based, telepresence-enabled oceanographic research. The R/V Falkor operated by the Schmidt Ocean Institute is an ocean research platform focusing on cutting-edge technology development. These three vessels all have different missions, sensor suites and operating models yet all are able to leverage OpenVDM for managing their unique datasets and delivering a more consistent cruise data package to scientists and data archives.

Dimer formation through domain swapping in the crystal structure of the Grb2-SH2-Ac-pYVNV complex.

PubMed

Schiering, N; Casale, E; Caccia, P; Giordano, P; Battistini, C

2000-11-07

Src homology 2 (SH2) domains are key modules in intracellular signal transduction. They link activated cell surface receptors to downstream targets by binding to phosphotyrosine-containing sequence motifs. The crystal structure of a Grb2-SH2 domain-phosphopeptide complex was determined at 2.4 A resolution. The asymmetric unit contains four polypeptide chains. There is an unexpected domain swap so that individual chains do not adopt a closed SH2 fold. Instead, reorganization of the EF loop leads to an open, nonglobular fold, which associates with an equivalent partner to generate an intertwined dimer. As in previously reported crystal structures of canonical Grb2-SH2 domain-peptide complexes, each of the four hybrid SH2 domains in the two domain-swapped dimers binds the phosphopeptide in a type I beta-turn conformation. This report is the first to describe domain swapping for an SH2 domain. While in vivo evidence of dimerization of Grb2 exists, our SH2 dimer is metastable and a physiological role of this new form of dimer formation remains to be demonstrated.

Spectral-Element Seismic Wave Propagation Codes for both Forward Modeling in Complex Media and Adjoint Tomography

NASA Astrophysics Data System (ADS)

Smith, J. A.; Peter, D. B.; Tromp, J.; Komatitsch, D.; Lefebvre, M. P.

2015-12-01

We present both SPECFEM3D_Cartesian and SPECFEM3D_GLOBE open-source codes, representing high-performance numerical wave solvers simulating seismic wave propagation for local-, regional-, and global-scale application. These codes are suitable for both forward propagation in complex media and tomographic imaging. Both solvers compute highly accurate seismic wave fields using the continuous Galerkin spectral-element method on unstructured meshes. Lateral variations in compressional- and shear-wave speeds, density, as well as 3D attenuation Q models, topography and fluid-solid coupling are all readily included in both codes. For global simulations, effects due to rotation, ellipticity, the oceans, 3D crustal models, and self-gravitation are additionally included. Both packages provide forward and adjoint functionality suitable for adjoint tomography on high-performance computing architectures. We highlight the most recent release of the global version which includes improved performance, simultaneous MPI runs, OpenCL and CUDA support via an automatic source-to-source transformation library (BOAST), parallel I/O readers and writers for databases using ADIOS and seismograms using the recently developed Adaptable Seismic Data Format (ASDF) with built-in provenance. This makes our spectral-element solvers current state-of-the-art, open-source community codes for high-performance seismic wave propagation on arbitrarily complex 3D models. Together with these solvers, we provide full-waveform inversion tools to image the Earth's interior at unprecedented resolution.

OpenClimateGIS - A Web Service Providing Climate Model Data in Commonly Used Geospatial Formats

NASA Astrophysics Data System (ADS)

Erickson, T. A.; Koziol, B. W.; Rood, R. B.

2011-12-01

The goal of the OpenClimateGIS project is to make climate model datasets readily available in commonly used, modern geospatial formats used by GIS software, browser-based mapping tools, and virtual globes.The climate modeling community typically stores climate data in multidimensional gridded formats capable of efficiently storing large volumes of data (such as netCDF, grib) while the geospatial community typically uses flexible vector and raster formats that are capable of storing small volumes of data (relative to the multidimensional gridded formats). OpenClimateGIS seeks to address this difference in data formats by clipping climate data to user-specified vector geometries (i.e. areas of interest) and translating the gridded data on-the-fly into multiple vector formats. The OpenClimateGIS system does not store climate data archives locally, but rather works in conjunction with external climate archives that expose climate data via the OPeNDAP protocol. OpenClimateGIS provides a RESTful API web service for accessing climate data resources via HTTP, allowing a wide range of applications to access the climate data.The OpenClimateGIS system has been developed using open source development practices and the source code is publicly available. The project integrates libraries from several other open source projects (including Django, PostGIS, numpy, Shapely, and netcdf4-python).OpenClimateGIS development is supported by a grant from NOAA's Climate Program Office.

Bacillus subtilis δ Factor Functions as a Transcriptional Regulator by Facilitating the Open Complex Formation.

PubMed

Prajapati, Ranjit Kumar; Sengupta, Shreya; Rudra, Paulami; Mukhopadhyay, Jayanta

2016-01-15

Most bacterial RNA polymerases (RNAP) contain five conserved subunits, viz. 2α, β, β', and ω. However, in many Gram-positive bacteria, especially in fermicutes, RNAP is associated with an additional factor, called δ. For over three decades since its identification, it had been thought that δ functioned as a subunit of RNAP to enhance the level of transcripts by recycling RNAP. In support of the previous observations, we also find that δ is involved in recycling of RNAP by releasing the RNA from the ternary complex. We further show that δ binds to RNA and is able to recycle RNAP when the length of the nascent RNA reaches a critical length. However, in this work we decipher a new function of δ. Performing biochemical and mutational analysis, we show that Bacillus subtilis δ binds to DNA immediately upstream of the promoter element at A-rich sequences on the abrB and rrnB1 promoters and facilitates open complex formation. As a result, δ facilitates RNAP to initiate transcription in the second scale, compared with minute scale in the absence of δ. Using transcription assay, we show that δ-mediated recycling of RNAP cannot be the sole reason for the enhancement of transcript yield. Our observation that δ does not bind to RNAP holo enzyme but is required to bind to DNA upstream of the -35 promoter element for transcription activation suggests that δ functions as a transcriptional regulator. © 2016 by The American Society for Biochemistry and Molecular Biology, Inc.

Desiccation of a Sessile Drop of Blood: Cracks Formation and Delamination

NASA Astrophysics Data System (ADS)

Sobac, Benjamin; Brutin, David

2011-11-01

The evaporation of drops of biological fluids has been studied since few years du to several applications in medical fields such as medical tests, drug screening, biostabilization... The evaporation of a drop of whole blood leads to the formation of final typical pattern of cracks. Flow motion, adhesion, gelation and fracturation all occur during the evaporation of this complex matter. During the drying, a sol-gel transition develops. The drying kinetics is explained by a simple model of evaporation taking account of the evolution of the gelation front. The system solidifies and when stresses are too important, cracks nucleate. The cracks formation and the structure of the crack pattern are investigated. The initial crack spacing is found in good agreement with the implementation in open geometry of the model of cracks formation induced by evaporation proposed by Allain and Limat. Finally, the drop is still drying after the end of the formation of cracks which leads, like in the situation of colloid suspensions, to the observation of a delamination phenomenon.

Kinetics and thermochemistry of 2,5-dimethyltetrahydrofuran and related oxolanes: next next-generation biofuels.

PubMed

Simmie, John M

2012-05-10

The enthalpies of formation, entropies, specific heats at constant pressure, enthalpy functions, and all carbon-hydrogen and carbon-methyl bond dissociation energies have been computed using high-level methods for the cyclic ethers (oxolanes) tetrahydrofuran, 2-methyltetrahydrofuran, and 2,5-dimethyltetrahydrofuran. Barrier heights for hydrogen-abstraction reactions by hydrogen atoms and the methyl radical are also computed and shown to correlate with reaction energy change. The results show a pleasing consistency and considerably expands the available data for these important compounds. Abstraction by ȮH is accompanied by formation of both pre- and postreaction weakly bound complexes. The resulting radicals formed after abstraction undergo ring-opening reactions leading to readily recognizable intermediates, while competitive H-elimination reactions result in formation of dihydrofurans. Formation enthalpies of all 2,3- and 2,5-dihydrofurans and associated radicals are also reported. It is probable that the compounds at the center of this study will be relatively clean-burning biofuels, although formation of intermediate aldehydes might be problematic.

High-Throughput Metagenomic Technologies for Complex Microbial Community Analysis: Open and Closed Formats

PubMed Central

He, Zhili; Yang, Yunfeng; Deng, Ye; Tringe, Susannah G.; Alvarez-Cohen, Lisa

2015-01-01

ABSTRACT   Understanding the structure, functions, activities and dynamics of microbial communities in natural environments is one of the grand challenges of 21st century science. To address this challenge, over the past decade, numerous technologies have been developed for interrogating microbial communities, of which some are amenable to exploratory work (e.g., high-throughput sequencing and phenotypic screening) and others depend on reference genes or genomes (e.g., phylogenetic and functional gene arrays). Here, we provide a critical review and synthesis of the most commonly applied “open-format” and “closed-format” detection technologies. We discuss their characteristics, advantages, and disadvantages within the context of environmental applications and focus on analysis of complex microbial systems, such as those in soils, in which diversity is high and reference genomes are few. In addition, we discuss crucial issues and considerations associated with applying complementary high-throughput molecular technologies to address important ecological questions. PMID:25626903

High-throughput metagenomic technologies for complex microbial community analysis. Open and closed formats

DOE PAGES

Zhou, Jizhong; He, Zhili; Yang, Yunfeng; ...

2015-01-27

Understanding the structure, functions, activities and dynamics of microbial communities in natural environments is one of the grand challenges of 21st century science. To address this challenge, over the past decade, numerous technologies have been developed for interrogating microbial communities, of which some are amenable to exploratory work (e.g., high-throughput sequencing and phenotypic screening) and others depend on reference genes or genomes (e.g., phylogenetic and functional gene arrays). Here, we provide a critical review and synthesis of the most commonly applied “open-format” and “closed-format” detection technologies. We discuss their characteristics, advantages, and disadvantages within the context of environmental applications andmore » focus on analysis of complex microbial systems, such as those in soils, in which diversity is high and reference genomes are few. In addition, we discuss crucial issues and considerations associated with applying complementary high-throughput molecular technologies to address important ecological questions.« less

Syntaxin1a variants lacking an N-peptide or bearing the LE mutation bind to Munc18a in a closed conformation

DOE PAGES

Colbert, Karen N.; Hattendorf, Douglas A.; Weiss, Thomas M.; ...

2013-07-15

In neurons, soluble N-ethylmaleimide–sensitive factor attachment receptor (SNARE) proteins drive the fusion of synaptic vesicles to the plasma membrane through the formation of a four-helix SNARE complex. Members of the Sec1/Munc18 protein family regulate membrane fusion through interactions with the syntaxin family of SNARE proteins. The neuronal protein Munc18a interacts with a closed conformation of the SNARE protein syntaxin1a (Syx1a) and with an assembled SNARE complex containing Syx1a in an open conformation. The N-peptide of Syx1a (amino acids 1–24) has been implicated in the transition of Munc18a-bound Syx1a to Munc18a-bound SNARE complex, but the underlying mechanism is not understood. Inmore » addition, we report the X-ray crystal structures of Munc18a bound to Syx1a with and without its native N-peptide (Syx1aΔN), along with small-angle X-ray scattering (SAXS) data for Munc18a bound to Syx1a, Syx1aΔN, and Syx1a L165A/E166A (LE), a mutation thought to render Syx1a in a constitutively open conformation. We show that all three complexes adopt the same global structure, in which Munc18a binds a closed conformation of Syx1a. We also identify a possible structural connection between the Syx1a N-peptide and SNARE domain that might be important for the transition of closed-to-open Syx1a in SNARE complex assembly. Although the role of the N-peptide in Munc18a-mediated SNARE complex assembly remains unclear, our results demonstrate that the N-peptide and LE mutation have no effect on the global conformation of the Munc18a–Syx1a complex.« less

Open Babel: An open chemical toolbox

PubMed Central

2011-01-01

Background A frequent problem in computational modeling is the interconversion of chemical structures between different formats. While standard interchange formats exist (for example, Chemical Markup Language) and de facto standards have arisen (for example, SMILES format), the need to interconvert formats is a continuing problem due to the multitude of different application areas for chemistry data, differences in the data stored by different formats (0D versus 3D, for example), and competition between software along with a lack of vendor-neutral formats. Results We discuss, for the first time, Open Babel, an open-source chemical toolbox that speaks the many languages of chemical data. Open Babel version 2.3 interconverts over 110 formats. The need to represent such a wide variety of chemical and molecular data requires a library that implements a wide range of cheminformatics algorithms, from partial charge assignment and aromaticity detection, to bond order perception and canonicalization. We detail the implementation of Open Babel, describe key advances in the 2.3 release, and outline a variety of uses both in terms of software products and scientific research, including applications far beyond simple format interconversion. Conclusions Open Babel presents a solution to the proliferation of multiple chemical file formats. In addition, it provides a variety of useful utilities from conformer searching and 2D depiction, to filtering, batch conversion, and substructure and similarity searching. For developers, it can be used as a programming library to handle chemical data in areas such as organic chemistry, drug design, materials science, and computational chemistry. It is freely available under an open-source license from http://openbabel.org. PMID:21982300

GO2OGS 1.0: a versatile workflow to integrate complex geological information with fault data into numerical simulation models

NASA Astrophysics Data System (ADS)

Fischer, T.; Naumov, D.; Sattler, S.; Kolditz, O.; Walther, M.

2015-11-01

We offer a versatile workflow to convert geological models built with the ParadigmTM GOCAD© (Geological Object Computer Aided Design) software into the open-source VTU (Visualization Toolkit unstructured grid) format for usage in numerical simulation models. Tackling relevant scientific questions or engineering tasks often involves multidisciplinary approaches. Conversion workflows are needed as a way of communication between the diverse tools of the various disciplines. Our approach offers an open-source, platform-independent, robust, and comprehensible method that is potentially useful for a multitude of environmental studies. With two application examples in the Thuringian Syncline, we show how a heterogeneous geological GOCAD model including multiple layers and faults can be used for numerical groundwater flow modeling, in our case employing the OpenGeoSys open-source numerical toolbox for groundwater flow simulations. The presented workflow offers the chance to incorporate increasingly detailed data, utilizing the growing availability of computational power to simulate numerical models.

A conformational landscape for alginate secretion across the outer membrane of Pseudomonas aeruginosa

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tan, Jingquan; Rouse, Sarah L.; Li, Dianfan

2014-08-01

Crystal structures of the β-barrel porin AlgE reveal a mechanism whereby alginate is exported from P. aeruginosa for biofilm formation. The exopolysaccharide alginate is an important component of biofilms produced by Pseudomonas aeruginosa, a major pathogen that contributes to the demise of cystic fibrosis patients. Alginate exits the cell via the outer membrane porin AlgE. X-ray structures of several AlgE crystal forms are reported here. Whilst all share a common β-barrel constitution, they differ in the degree to which loops L2 and T8 are ordered. L2 and T8 have been identified as an extracellular gate (E-gate) and a periplasmic gatemore » (P-gate), respectively, that reside on either side of an alginate-selectivity pore located midway through AlgE. Passage of alginate across the membrane is proposed to be regulated by the sequential opening and closing of the two gates. In one crystal form, the selectivity pore contains a bound citrate. Because citrate mimics the uronate monomers of alginate, its location is taken to highlight a route through AlgE taken by alginate as it crosses the pore. Docking and molecular-dynamics simulations support and extend the proposed transport mechanism. Specifically, the P-gate and E-gate are flexible and move between open and closed states. Citrate can leave the selectivity pore bidirectionally. Alginate docks stably in a linear conformation through the open pore. To translate across the pore, a force is required that presumably is provided by the alginate-synthesis machinery. Accessing the open pore is facilitated by complex formation between AlgE and the periplasmic protein AlgK. Alginate can thread through a continuous pore in the complex, suggesting that AlgK pre-orients newly synthesized exopolysaccharide for delivery to AlgE.« less

Geology of the Harpers Ferry Quadrangle, Virginia, Maryland, and West Virginia

USGS Publications Warehouse

Southworth, Scott; Brezinski, David K.

1996-01-01

The Harpers Ferry quadrangle covers a portion of the northeast-plunging Blue Ridge-South Mountain anticlinorium, a west-verging allochthonous fold complex of the late Paleozoic Alleghanian orogeny. The core of the anticlinorium consists of high-grade paragneisses and granitic gneisses that are related to the Grenville orogeny. These rocks are intruded by Late Proterozoic metadiabase and metarhyolite dikes and are unconformably overlain by Late Proterozoic metasedimentary rocks of the Swift Run Formation and metavolcanic rocks of the Catoctin Formation, which accumulated during continental rifting of Laurentia (native North America) that resulted in the opening of the Iapetus Ocean. Lower Cambrian metasedimentary rocks of the Loudoun, Weverton, Harpers, and Antietam Formations and carbonate rocks of the Tomstown Formation were deposited in the rift-to-drift transition as the early Paleozoic passive continental margin evolved. The Short Hill fault is an early Paleozoic normal fault that was contractionally reactivated as a thrust fault and folded in the late Paleozoic. The Keedysville detachment is a folded thrust fault at the contact of the Antietam and Tomstown Formations. Late Paleozoic shear zones and thrust faults are common. These rocks were deformed and metamorphosed to greenschist-facies during the formation of the anticlinorium. The Alleghanian deformation was accompanied by a main fold phase and a regional penetrative axial plane cleavage, which was followed by a minor fold phase with crenulation cleavage. Early Jurassic diabase dikes transected the anticlinorium during Mesozoic continental rifting that resulted in the opening of the Atlantic Ocean. Cenozoic deposits that overlie the bedrock include bedrock landslides, terraces, colluvium, and alluvium.

Modeling DNA bubble formation at the atomic scale

DOE Office of Scientific and Technical Information (OSTI.GOV)

Beleva, V; Rasmussen, K. O.; Garcia, A. E.

We describe the fluctuations of double stranded DNA molecules using a minimalist Go model over a wide range of temperatures. Minimalist models allow us to describe, at the atomic level, the opening and formation of bubbles in DNA double helices. This model includes all the geometrical constraints in helix melting imposed by the 3D structure of the molecule. The DNA forms melted bubbles within double helices. These bubbles form and break as a function of time. The equilibrium average number of broken base pairs shows a sharp change as a function of T. We observe a temperature profile of sequencemore » dependent bubble formation similar to those measured by Zeng et al. Long nuclei acid molecules melt partially through the formations of bubbles. It is known that CG rich sequences melt at higher temperatures than AT rich sequences. The melting temperature, however, is not solely determined by the CG content, but by the sequence through base stacking and solvent interactions. Recently, models that incorporate the sequence and nonlinear dynamics of DNA double strands have shown that DNA exhibits a very rich dynamics. Recent extensions of the Bishop-Peyrard model show that fluctuations in the DNA structure lead to opening in localized regions, and that these regions in the DNA are associated with transcription initiation sites. 1D and 2D models of DNA may contain enough information about stacking and base pairing interactions, but lack the coupling between twisting, bending and base pair opening imposed by the double helical structure of DNA that all atom models easily describe. However, the complexity of the energy function used in all atom simulations (including solvent, ions, etc) does not allow for the description of DNA folding/unfolding events that occur in the microsecond time scale.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Elsasser, Brigitta M.; Schoenen, Iris; Fels, Gregor

Candida antarctica lipase B (CALB) efficiently catalyzes the ring-opening polymerization of lactones to high molecular weight products in good yield. In contrast, an efficient enzymatic synthesis of polyamides has so far not been described in the literature. This obvious difference in enzyme catalysis is the subject of our comparative study of the initial steps of a CALB catalyzed ring-opening polymerization of ε- caprolactone and ε-caprolactam. We have applied docking tools to generate the reactant state complex and performed quantum mechanical/molecular mechanical (QM/MM) calculations at the density functional theory (DFT) PBE0 level of theory to simulate the acylation of Ser105 bymore » the lactone and the lactam, respectively, via the corresponding first tetrahedral intermediates. We could identify a decisive difference in the accessibility of the two substrates in the ring-opening to the respective acyl enzyme complex as the attack of ε-caprolactam is hindered because of an energetically disfavored proton transfer during this part of the catalytic reaction while ε-caprolactone is perfectly processed along the widely accepted pathway using the catalytic triade of Ser105, His224, and Asp187. Since the generation of an acylated Ser105 species is the crucial step of the polymerization procedure, our results give an explanation for the unsatisfactory enzymatic polyamide formation and opens up new possibilities for targeted rational catalyst redesign in hope of an experimentally useful CALB catalyzed polyamide synthesis.« less

Interoperability Using Lightweight Metadata Standards: Service & Data Casting, OpenSearch, OPM Provenance, and Shared SciFlo Workflows

NASA Astrophysics Data System (ADS)

Wilson, B. D.; Manipon, G.; Hua, H.; Fetzer, E.

2011-12-01

Under several NASA grants, we are generating multi-sensor merged atmospheric datasets to enable the detection of instrument biases and studies of climate trends over decades of data. For example, under a NASA MEASURES grant we are producing a water vapor climatology from the A-Train instruments, stratified by the Cloudsat cloud classification for each geophysical scene. The generation and proper use of such multi-sensor climate data records (CDR's) requires a high level of openness, transparency, and traceability. To make the datasets self-documenting and provide access to full metadata and traceability, we have implemented a set of capabilities and services using known, interoperable protocols. These protocols include OpenSearch, OPeNDAP, Open Provenance Model, service & data casting technologies using Atom feeds, and REST-callable analysis workflows implemented as SciFlo (XML) documents. We advocate that our approach can serve as a blueprint for how to openly "document and serve" complex, multi-sensor CDR's with full traceability. The capabilities and services provided include: - Discovery of the collections by keyword search, exposed using OpenSearch protocol; - Space/time query across the CDR's granules and all of the input datasets via OpenSearch; - User-level configuration of the production workflows so that scientists can select additional physical variables from the A-Train to add to the next iteration of the merged datasets; - Efficient data merging using on-the-fly OPeNDAP variable slicing & spatial subsetting of data out of input netCDF and HDF files (without moving the entire files); - Self-documenting CDR's published in a highly usable netCDF4 format with groups used to organize the variables, CF-style attributes for each variable, numeric array compression, & links to OPM provenance; - Recording of processing provenance and data lineage into a query-able provenance trail in Open Provenance Model (OPM) format, auto-captured by the workflow engine; - Open Publishing of all of the workflows used to generate products as machine-callable REST web services, using the capabilities of the SciFlo workflow engine; - Advertising of the metadata (e.g. physical variables provided, space/time bounding box, etc.) for our prepared datasets as "datacasts" using the Atom feed format; - Publishing of all datasets via our "DataDrop" service, which exploits the WebDAV protocol to enable scientists to access remote data directories as local files on their laptops; - Rich "web browse" of the CDR's with full metadata and the provenance trail one click away; - Advertising of all services as Google-discoverable "service casts" using the Atom format. The presentation will describe our use of the interoperable protocols and demonstrate the capabilities and service GUI's.

XML schemas for common bioinformatic data types and their application in workflow systems

PubMed Central

Seibel, Philipp N; Krüger, Jan; Hartmeier, Sven; Schwarzer, Knut; Löwenthal, Kai; Mersch, Henning; Dandekar, Thomas; Giegerich, Robert

2006-01-01

Background Today, there is a growing need in bioinformatics to combine available software tools into chains, thus building complex applications from existing single-task tools. To create such workflows, the tools involved have to be able to work with each other's data – therefore, a common set of well-defined data formats is needed. Unfortunately, current bioinformatic tools use a great variety of heterogeneous formats. Results Acknowledging the need for common formats, the Helmholtz Open BioInformatics Technology network (HOBIT) identified several basic data types used in bioinformatics and developed appropriate format descriptions, formally defined by XML schemas, and incorporated them in a Java library (BioDOM). These schemas currently cover sequence, sequence alignment, RNA secondary structure and RNA secondary structure alignment formats in a form that is independent of any specific program, thus enabling seamless interoperation of different tools. All XML formats are available at , the BioDOM library can be obtained at . Conclusion The HOBIT XML schemas and the BioDOM library simplify adding XML support to newly created and existing bioinformatic tools, enabling these tools to interoperate seamlessly in workflow scenarios. PMID:17087823

Petrophysical rock properties of the Bazhenov Formation of the South-Eastern part of Kaymysovsky Vault (Tomsk Region)

NASA Astrophysics Data System (ADS)

Gorshkov, A. M.; Kudryashova, L. K.; Lee-Van-Khe, O. S.

2016-09-01

The article presents the results of studying petrophysical rock properties of the Bazhenov Formation of the South-Eastern part of Kaymysovsky Vault with the Gas Research Institute (GRI) method. The authors have constructed dependence charts for bulk and grain density, open porosity and matrix permeability vs. depth. The results of studying petrophysical properties with the GRI method and core description have allowed dividing the entire section into three intervals each of which characterized by different conditions of Bazhenov Formation rock formation. The authors have determined a correlation between the compensated neutron log and the rock density vs. depth chart on the basis of complex well logging and petrophysical section analysis. They have determined a promising interval for producing hydrocarbons from the Bazhenov Formation in the well under study. Besides, they have determined the typical behavior of compensated neutron logs and SP logs on well logs for this interval. These studies will allow re-interpreting available well logs in order to determine the most promising interval to be involved in Bazhenov Formation development in Tomsk Region.

Low temperature barrier wellbores formed using water flushing

DOEpatents

McKinzie, II; John, Billy [Houston, TX; Keltner, Thomas Joseph [Spring, TX

2009-03-10

A method of forming an opening for a low temperature well is described. The method includes drilling an opening in a formation. Water is introduced into the opening to displace drilling fluid or indigenous gas in the formation adjacent to a portion of the opening. Water is produced from the opening. A low temperature fluid is applied to the opening.

An evidence based hypothesis on the existence of two pathways of mitochondrial crista formation

PubMed Central

Harner, Max E; Unger, Ann-Katrin; Geerts, Willie JC; Mari, Muriel; Izawa, Toshiaki; Stenger, Maria; Geimer, Stefan; Reggiori, Fulvio; Westermann, Benedikt; Neupert, Walter

2016-01-01

Metabolic function and architecture of mitochondria are intimately linked. More than 60 years ago, cristae were discovered as characteristic elements of mitochondria that harbor the protein complexes of oxidative phosphorylation, but how cristae are formed, remained an open question. Here we present experimental results obtained with yeast that support a novel hypothesis on the existence of two molecular pathways that lead to the generation of lamellar and tubular cristae. Formation of lamellar cristae depends on the mitochondrial fusion machinery through a pathway that is required also for homeostasis of mitochondria and mitochondrial DNA. Tubular cristae are formed via invaginations of the inner boundary membrane by a pathway independent of the fusion machinery. Dimerization of the F1FO-ATP synthase and the presence of the MICOS complex are necessary for both pathways. The proposed hypothesis is suggested to apply also to higher eukaryotes, since the key components are conserved in structure and function throughout evolution. DOI: http://dx.doi.org/10.7554/eLife.18853.001 PMID:27849155

Strain-Engineered Oxygen Vacancies in CaMnO3 Thin Films.

PubMed

Chandrasena, Ravini U; Yang, Weibing; Lei, Qingyu; Delgado-Jaime, Mario U; Wijesekara, Kanishka D; Golalikhani, Maryam; Davidson, Bruce A; Arenholz, Elke; Kobayashi, Keisuke; Kobata, Masaaki; de Groot, Frank M F; Aschauer, Ulrich; Spaldin, Nicola A; Xi, Xiaoxing; Gray, Alexander X

2017-02-08

We demonstrate a novel pathway to control and stabilize oxygen vacancies in complex transition-metal oxide thin films. Using atomic layer-by-layer pulsed laser deposition (PLD) from two separate targets, we synthesize high-quality single-crystalline CaMnO 3 films with systematically varying oxygen vacancy defect formation energies as controlled by coherent tensile strain. The systematic increase of the oxygen vacancy content in CaMnO 3 as a function of applied in-plane strain is observed and confirmed experimentally using high-resolution soft X-ray absorption spectroscopy (XAS) in conjunction with bulk-sensitive hard X-ray photoemission spectroscopy (HAXPES). The relevant defect states in the densities of states are identified and the vacancy content in the films quantified using the combination of first-principles theory and core-hole multiplet calculations with holistic fitting. Our findings open up a promising avenue for designing and controlling new ionically active properties and functionalities of complex transition-metal oxides via strain-induced oxygen-vacancy formation and ordering.

Reconfigurable microfluidic hanging drop network for multi-tissue interaction and analysis.

PubMed

Frey, Olivier; Misun, Patrick M; Fluri, David A; Hengstler, Jan G; Hierlemann, Andreas

2014-06-30

Integration of multiple three-dimensional microtissues into microfluidic networks enables new insights in how different organs or tissues of an organism interact. Here, we present a platform that extends the hanging-drop technology, used for multi-cellular spheroid formation, to multifunctional complex microfluidic networks. Engineered as completely open, 'hanging' microfluidic system at the bottom of a substrate, the platform features high flexibility in microtissue arrangements and interconnections, while fabrication is simple and operation robust. Multiple spheroids of different cell types are formed in parallel on the same platform; the different tissues are then connected in physiological order for multi-tissue experiments through reconfiguration of the fluidic network. Liquid flow is precisely controlled through the hanging drops, which enable nutrient supply, substance dosage and inter-organ metabolic communication. The possibility to perform parallelized microtissue formation on the same chip that is subsequently used for complex multi-tissue experiments renders the developed platform a promising technology for 'body-on-a-chip'-related research.

Open Source GIS Connectors to NASA GES DISC Satellite Data

NASA Technical Reports Server (NTRS)

Kempler, Steve; Pham, Long; Yang, Wenli

2014-01-01

The NASA Goddard Earth Sciences Data and Information Services Center (GES DISC) houses a suite of high spatiotemporal resolution GIS data including satellite-derived and modeled precipitation, air quality, and land surface parameter data. The data are valuable to various GIS research and applications at regional, continental, and global scales. On the other hand, many GIS users, especially those from the ArcGIS community, have difficulties in obtaining, importing, and using our data due to factors such as the variety of data products, the complexity of satellite remote sensing data, and the data encoding formats. We introduce a simple open source ArcGIS data connector that significantly simplifies the access and use of GES DISC data in ArcGIS.

Nonlinear Fluid Migration Patterns in Fractured Reservoirs due to Stress-Pressure Coupling induced Changes in Reservoir Permeabilities

NASA Astrophysics Data System (ADS)

Annewandter, R.; Geiger, S.; Main, I. G.

2011-12-01

Sustainable storage of carbon dioxide (CO2) requires a thorough understanding of injection induced pressure build-up and its effects on the storage formation's integrity, since it determines the cap rock's sealing properties as well as the total storable amount of carbon dioxide. Fractures are abundant in the subsurface and difficult to detect due to their subseismic characteristic. If present in the cap during injection, they can be primary pathways for CO2 leakage. The North Sea is considered as Europe's most important carbon dioxide storage area. However, almost all of the potential storage formations have been exposed to post-glacial lithospheric flexure, possibly causing the generation of new fracture networks in the overburden whilst rebounding. Drawing upon, fast carbon dioxide uprise can be facilitated due to opening of fractures caused by changes in the stress field over time. The overall effective permeability, and hence possible leakage rates, of a fractured storage formation is highly sensitive to the fracture aperture which itself depends on the far field and in situ stress field. For this reason, our in-house general purpose reservoir simulator Complex System Modeling Platform (CSMP++) has been expanded, which is particularly designed to simulate multiphase flow on fractured porous media. It combines finite element (FE) and finite volume (FV) methods on mixed-dimensional hybrid-element meshes. The unstructured FE-FV based scheme allows us to model complex geological structures, such as fractures, at great detail. The simulator uses a compositional model for NaCl-H2O-CO2-systems for compressible fluids for computing thermophysical properties as a function of formation pressure and temperature. A fixed stress-split sequential procedure is being used to calculate coupled fluid flow and geomechanics. Numerical proof of concept studies will be presented showing the impact of fracture opening and closure on fluid migration patterns due to coupled stress-pressure induced changes in effective permeabilities.

A tethering complex drives the terminal stage of SNARE-dependent membrane fusion

NASA Astrophysics Data System (ADS)

D'Agostino, Massimo; Risselada, Herre Jelger; Lürick, Anna; Ungermann, Christian; Mayer, Andreas

2017-11-01

Membrane fusion in eukaryotic cells mediates the biogenesis of organelles, vesicular traffic between them, and exo- and endocytosis of important signalling molecules, such as hormones and neurotransmitters. Distinct tasks in intracellular membrane fusion have been assigned to conserved protein systems. Tethering proteins mediate the initial recognition and attachment of membranes, whereas SNARE (soluble N-ethylmaleimide-sensitive factor attachment protein receptor) protein complexes are considered as the core fusion engine. SNARE complexes provide mechanical energy to distort membranes and drive them through a hemifusion intermediate towards the formation of a fusion pore. This last step is highly energy-demanding. Here we combine the in vivo and in vitro fusion of yeast vacuoles with molecular simulations to show that tethering proteins are critical for overcoming the final energy barrier to fusion pore formation. SNAREs alone drive vacuoles only into the hemifused state. Tethering proteins greatly increase the volume of SNARE complexes and deform the site of hemifusion, which lowers the energy barrier for pore opening and provides the driving force. Thereby, tethering proteins assume a crucial mechanical role in the terminal stage of membrane fusion that is likely to be conserved at multiple steps of vesicular traffic. We therefore propose that SNAREs and tethering proteins should be considered as a single, non-dissociable device that drives fusion. The core fusion machinery may then be larger and more complex than previously thought.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scott, F.; Stec, B; Pop, C

The death inducing signalling complex (DISC) formed by Fas receptor, FADD (Fas-associated death domain protein) and caspase 8 is a pivotal trigger of apoptosis1, 2, 3. The Fas-FADD DISC represents a receptor platform, which once assembled initiates the induction of programmed cell death. A highly oligomeric network of homotypic protein interactions comprised of the death domains of Fas and FADD is at the centre of DISC formation4, 5. Thus, characterizing the mechanistic basis for the Fas-FADD interaction is crucial for understanding DISC signalling but has remained unclear largely because of a lack of structural data. We have successfully formed andmore » isolated the human Fas-FADD death domain complex and report the 2.7 A crystal structure. The complex shows a tetrameric arrangement of four FADD death domains bound to four Fas death domains. We show that an opening of the Fas death domain exposes the FADD binding site and simultaneously generates a Fas-Fas bridge. The result is a regulatory Fas-FADD complex bridge governed by weak protein-protein interactions revealing a model where the complex itself functions as a mechanistic switch. This switch prevents accidental DISC assembly, yet allows for highly processive DISC formation and clustering upon a sufficient stimulus. In addition to depicting a previously unknown mode of death domain interactions, these results further uncover a mechanism for receptor signalling solely by oligomerization and clustering events.« less

Inhibition of Calpains Protects Mn-Induced Neurotransmitter release disorders in Synaptosomes from Mice: Involvement of SNARE Complex and Synaptic Vesicle Fusion.

PubMed

Wang, Can; Xu, Bin; Ma, Zhuo; Liu, Chang; Deng, Yu; Liu, Wei; Xu, Zhao-Fa

2017-06-16

Overexposure to manganese (Mn) could disrupt neurotransmitter release via influencing the formation of SNARE complex, but the underlying mechanisms are still unclear. A previous study demonstrated that SNAP-25 is one of substrate of calpains. The current study investigated whether calpains were involved in Mn-induced disorder of SNARE complex. After mice were treated with Mn for 24 days, Mn deposition increased significantly in basal nuclei in Mn-treated and calpeptin pre-treated groups. Behaviorally, less time spent in the center of the area and decreased average velocity significantly in an open field test after 24 days of Mn exposure. With the increase in MnCl 2 dosage, intracellular Ca 2+ increased significantly, but pretreatment with calpeptin caused a dose-dependent decrease in calpains activity. There were fragments of N-terminal of SNAP-25 protein appearance in Mn-treated groups, but it is decreased with pretreatment of calpeptin. FM1-43-labeled synaptic vesicles also provided evidence that the treatment with Mn resulted in increasing first and then decreasing, which was consistent with Glu release and the 80 kDa protein levels of SNARE complexes. In summary, Mn induced the disorder of neurotransmitter release through influencing the formation of SNARE complex via cleaving SNAP-25 by overactivation of calpains in vivo.

Enterocutaneous fistulas: an overview.

PubMed

Whelan, J F; Ivatury, R R

2011-06-01

Enterocutaneous fistulas remain a difficult management problem. The basis of management centers on the prevention and treatment of sepsis, control of fistula effluent, and fluid and nutritional support. Early surgery should be limited to abscess drainage and proximal defunctioning stoma formation. Definitive procedures for a persistent fistula are indicated in the late postoperative period, with resection of the fistula segment and reanastomosis of healthy bowel. Even more complex are the enteroatmospheric fistulas in the open abdomen. These enteric fistulas require the highest level of multidisciplinary approach for optimal outcomes.

Closing the data gap: Creating an open data environment

NASA Astrophysics Data System (ADS)

Hester, J. R.

2014-02-01

Poor data management brought on by increasing volumes of complex data undermines both the integrity of the scientific process and the usefulness of datasets. Researchers should endeavour both to make their data citeable and to cite data whenever possible. The reusability of datasets is improved by community adoption of comprehensive metadata standards and public availability of reversibly reduced data. Where standards are not yet defined, as much information as possible about the experiment and samples should be preserved in datafiles written in a standard format.

The continued movement for open access to peer-reviewed literature.

PubMed

Liesegang, Thomas J

2013-09-01

To provide a current overview of the movement for open access to the peer review literature. Perspective. Literature review of recent advances in the open access movement with a personal viewpoint of the nuances of the movement. The open access movement is complex, with many different constituents. The idealists for the open access movement are seeking open access to the literature but also to the data that constitute the research within the manuscript. The business model of the traditional subscription journal is being scrutinized in relation to the surge in the number of open access journals. Within this environment authors should beware predatory practices. More government and funding agencies are mandating open access to their funded research. This open access movement will continue to be disruptive until a business model ensures continuity of the scientific record. A flood of open access articles that might enrich, but also might pollute or confuse, the medical literature has altered the filtering mechanism provided by the traditional peer review system. At some point there may be a shake-out, with some literature being lost in cyberspace. The open access movement is maturing and must be embraced in some format. The challenge is to establish a sustainable financial business model that will permit the use of digital technology but yet not endanger the decades-old traditional publication model and peer review system. Authors seem to be slower in adopting open access than the idealists in the movement. Copyright © 2013 Elsevier Inc. All rights reserved.

A thorough experimental study of CH/π interactions in water: quantitative structure-stability relationships for carbohydrate/aromatic complexes.

PubMed

Jiménez-Moreno, Ester; Jiménez-Osés, Gonzalo; Gómez, Ana M; Santana, Andrés G; Corzana, Francisco; Bastida, Agatha; Jiménez-Barbero, Jesus; Asensio, Juan Luis

2015-11-13

CH/π interactions play a key role in a large variety of molecular recognition processes of biological relevance. However, their origins and structural determinants in water remain poorly understood. In order to improve our comprehension of these important interaction modes, we have performed a quantitative experimental analysis of a large data set comprising 117 chemically diverse carbohydrate/aromatic stacking complexes, prepared through a dynamic combinatorial approach recently developed by our group. The obtained free energies provide a detailed picture of the structure-stability relationships that govern the association process, opening the door to the rational design of improved carbohydrate-based ligands or carbohydrate receptors. Moreover, this experimental data set, supported by quantum mechanical calculations, has contributed to the understanding of the main driving forces that promote complex formation, underlining the key role played by coulombic and solvophobic forces on the stabilization of these complexes. This represents the most quantitative and extensive experimental study reported so far for CH/π complexes in water.

Opacplot2: Enabling tabulated EoS and opacity compatibility for HEDLP simulations with the FLASH code

NASA Astrophysics Data System (ADS)

Laune, Jordan; Tzeferacos, Petros; Feister, Scott; Fatenejad, Milad; Yurchak, Roman; Flocke, Norbert; Weide, Klaus; Lamb, Donald

2017-10-01

Thermodynamic and opacity properties of materials are necessary to accurately simulate laser-driven laboratory experiments. Such data are compiled in tabular format since the thermodynamic range that needs to be covered cannot be described with one single theoretical model. Moreover, tabulated data can be made available prior to runtime, reducing both compute cost and code complexity. This approach is employed by the FLASH code. Equation of state (EoS) and opacity data comes in various formats, matrix-layouts, and file-structures. We discuss recent developments on opacplot2, an open-source Python module that manipulates tabulated EoS and opacity data. We present software that builds upon opacplot2 and enables easy-to-use conversion of different table formats into the IONMIX format, the native tabular input used by FLASH. Our work enables FLASH users to take advantage of a wider range of accurate EoS and opacity tables in simulating HELP experiments at the National Laser User Facilities.

Mapping DICOM to OpenDocument format

NASA Astrophysics Data System (ADS)

Yu, Cong; Yao, Zhihong

2009-02-01

In order to enhance the readability, extensibility and sharing of DICOM files, we have introduced XML into DICOM file system (SPIE Volume 5748)[1] and the multilayer tree structure into DICOM (SPIE Volume 6145)[2]. In this paper, we proposed mapping DICOM to ODF(OpenDocument Format), for it is also based on XML. As a result, the new format realizes the separation of content(including text content and image) and display style. Meanwhile, since OpenDocument files take the format of a ZIP compressed archive, the new kind of DICOM files can benefit from ZIP's lossless compression to reduce file size. Moreover, this open format can also guarantee long-term access to data without legal or technical barriers, making medical images accessible to various fields.

Visible-Light-Induced Nickel-Catalyzed Negishi Cross-Couplings by Exogenous-Photosensitizer-Free Photocatalysis.

PubMed

Abdiaj, Irini; Fontana, Alberto; Gomez, M Victoria; de la Hoz, Antonio; Alcázar, Jesús

2018-03-22

The merging of photoredox and transition-metal catalysis has become one of the most attractive approaches for carbon-carbon bond formation. Such reactions require the use of two organo-transition-metal species, one of which acts as a photosensitizer and the other one as a cross-coupling catalyst. We report herein an exogenous-photosensitizer-free photocatalytic process for the formation of carbon-carbon bonds by direct acceleration of the well-known nickel-catalyzed Negishi cross-coupling that is based on the use of two naturally abundant metals. This finding will open new avenues in cross-coupling chemistry that involve the direct visible-light absorption of organometallic catalytic complexes. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Phase behavior and structure of stable complexes between a long polyanion and a branched polycation

NASA Astrophysics Data System (ADS)

Mengarelli, Valentina; Zeghal, Mehdi; Auvray, Loïc; Clemens, Daniel

2011-08-01

The association between oppositely charged branched polyethylenimine (BPEI) and polymethacrylic acid (PMA) in the dilute regime is investigated using turbidimetric titration and electrophoretic mobility measurements. The complexation is controlled by tuning continuously the pH-sensitive charge of the polyacid in acidic solution. The formation of soluble and stable positively charged complexes is a cooperative process characterized by the existence of two regimes of weak and strong complexation. In the regime of weak complexation, a long PMA chain overcharged by several BPEI molecules forms a binary complex. As the charge of the polyacid increases, these binary complexes condense at a well defined charge ratio of the mixture to form large positively charged aggregates. The overcharging and the existence of two regimes of complexation are analyzed in the light of recent theories. The structure of the polyelectrolytes is investigated at higher polymer concentration by small angle neutron scattering. Binary complexes of finite size present an open structure where the polyacid chains connecting a small number of BPEI molecules have shrunk slightly. In the condensed complexes, BPEI molecules, wrapped by polyacid chains, form networks of stretched necklaces.

Enzymatic catalysis of anti-Baldwin ring closure in polyether biosynthesis.

PubMed

Hotta, Kinya; Chen, Xi; Paton, Robert S; Minami, Atsushi; Li, Hao; Swaminathan, Kunchithapadam; Mathews, Irimpan I; Watanabe, Kenji; Oikawa, Hideaki; Houk, Kendall N; Kim, Chu-Young

2012-03-04

Polycyclic polyether natural products have fascinated chemists and biologists alike owing to their useful biological activity, highly complex structure and intriguing biosynthetic mechanisms. Following the original proposal for the polyepoxide origin of lasalocid and isolasalocid and the experimental determination of the origins of the oxygen and carbon atoms of both lasalocid and monensin, a unified stereochemical model for the biosynthesis of polyether ionophore antibiotics was proposed. The model was based on a cascade of nucleophilic ring closures of postulated polyepoxide substrates generated by stereospecific oxidation of all-trans polyene polyketide intermediates. Shortly thereafter, a related model was proposed for the biogenesis of marine ladder toxins, involving a series of nominally disfavoured anti-Baldwin, endo-tet epoxide-ring-opening reactions. Recently, we identified Lsd19 from the Streptomyces lasaliensis gene cluster as the epoxide hydrolase responsible for the epoxide-opening cyclization of bisepoxyprelasalocid A to form lasalocid A. Here we report the X-ray crystal structure of Lsd19 in complex with its substrate and product analogue to provide the first atomic structure-to our knowledge-of a natural enzyme capable of catalysing the disfavoured epoxide-opening cyclic ether formation. On the basis of our structural and computational studies, we propose a general mechanism for the enzymatic catalysis of polyether natural product biosynthesis. © 2012 Macmillan Publishers Limited. All rights reserved

A mass spectrometry proteomics data management platform.

PubMed

Sharma, Vagisha; Eng, Jimmy K; Maccoss, Michael J; Riffle, Michael

2012-09-01

Mass spectrometry-based proteomics is increasingly being used in biomedical research. These experiments typically generate a large volume of highly complex data, and the volume and complexity are only increasing with time. There exist many software pipelines for analyzing these data (each typically with its own file formats), and as technology improves, these file formats change and new formats are developed. Files produced from these myriad software programs may accumulate on hard disks or tape drives over time, with older files being rendered progressively more obsolete and unusable with each successive technical advancement and data format change. Although initiatives exist to standardize the file formats used in proteomics, they do not address the core failings of a file-based data management system: (1) files are typically poorly annotated experimentally, (2) files are "organically" distributed across laboratory file systems in an ad hoc manner, (3) files formats become obsolete, and (4) searching the data and comparing and contrasting results across separate experiments is very inefficient (if possible at all). Here we present a relational database architecture and accompanying web application dubbed Mass Spectrometry Data Platform that is designed to address the failings of the file-based mass spectrometry data management approach. The database is designed such that the output of disparate software pipelines may be imported into a core set of unified tables, with these core tables being extended to support data generated by specific pipelines. Because the data are unified, they may be queried, viewed, and compared across multiple experiments using a common web interface. Mass Spectrometry Data Platform is open source and freely available at http://code.google.com/p/msdapl/.

Interactive, open source, travel time scenario modelling: tools to facilitate participation in health service access analysis.

PubMed

Fisher, Rohan; Lassa, Jonatan

2017-04-18

Modelling travel time to services has become a common public health tool for planning service provision but the usefulness of these analyses is constrained by the availability of accurate input data and limitations inherent in the assumptions and parameterisation. This is particularly an issue in the developing world where access to basic data is limited and travel is often complex and multi-modal. Improving the accuracy and relevance in this context requires greater accessibility to, and flexibility in, travel time modelling tools to facilitate the incorporation of local knowledge and the rapid exploration of multiple travel scenarios. The aim of this work was to develop simple open source, adaptable, interactive travel time modelling tools to allow greater access to and participation in service access analysis. Described are three interconnected applications designed to reduce some of the barriers to the more wide-spread use of GIS analysis of service access and allow for complex spatial and temporal variations in service availability. These applications are an open source GIS tool-kit and two geo-simulation models. The development of these tools was guided by health service issues from a developing world context but they present a general approach to enabling greater access to and flexibility in health access modelling. The tools demonstrate a method that substantially simplifies the process for conducting travel time assessments and demonstrate a dynamic, interactive approach in an open source GIS format. In addition this paper provides examples from empirical experience where these tools have informed better policy and planning. Travel and health service access is complex and cannot be reduced to a few static modeled outputs. The approaches described in this paper use a unique set of tools to explore this complexity, promote discussion and build understanding with the goal of producing better planning outcomes. The accessible, flexible, interactive and responsive nature of the applications described has the potential to allow complex environmental social and political considerations to be incorporated and visualised. Through supporting evidence-based planning the innovative modelling practices described have the potential to help local health and emergency response planning in the developing world.

Open high-level data formats and software for gamma-ray astronomy

NASA Astrophysics Data System (ADS)

Deil, Christoph; Boisson, Catherine; Kosack, Karl; Perkins, Jeremy; King, Johannes; Eger, Peter; Mayer, Michael; Wood, Matthew; Zabalza, Victor; Knödlseder, Jürgen; Hassan, Tarek; Mohrmann, Lars; Ziegler, Alexander; Khelifi, Bruno; Dorner, Daniela; Maier, Gernot; Pedaletti, Giovanna; Rosado, Jaime; Contreras, José Luis; Lefaucheur, Julien; Brügge, Kai; Servillat, Mathieu; Terrier, Régis; Walter, Roland; Lombardi, Saverio

2017-01-01

In gamma-ray astronomy, a variety of data formats and proprietary software have been traditionally used, often developed for one specific mission or experiment. Especially for ground-based imaging atmospheric Cherenkov telescopes (IACTs), data and software are mostly private to the collaborations operating the telescopes. However, there is a general movement in science towards the use of open data and software. In addition, the next-generation IACT instrument, the Cherenkov Telescope Array (CTA), will be operated as an open observatory. We have created a Github organisation at https://github.com/open-gamma-ray-astro where we are developing high-level data format specifications. A public mailing list was set up at https://lists.nasa.gov/mailman/listinfo/open-gamma-ray-astro and a first face-to-face meeting on the IACT high-level data model and formats took place in April 2016 in Meudon (France). This open multi-mission effort will help to accelerate the development of open data formats and open-source software for gamma-ray astronomy, leading to synergies in the development of analysis codes and eventually better scientific results (reproducible, multi-mission). This write-up presents this effort for the first time, explaining the motivation and context, the available resources and process we use, as well as the status and planned next steps for the data format specifications. We hope that it will stimulate feedback and future contributions from the gamma-ray astronomy community.

Open Education and the Open Science Economy

ERIC Educational Resources Information Center

Peters, Michael A.

2009-01-01

Openness as a complex code word for a variety of digital trends and movements has emerged as an alternative mode of "social production" based on the growing and overlapping complexities of open source, open access, open archiving, open publishing, and open science. This paper argues that the openness movement with its reinforcing structure of…

Identifying Meteorological Controls on Open and Closed Mesoscale Cellular Convection as Associated with Marine Cold Air Outbreaks

NASA Astrophysics Data System (ADS)

McCoy, Isabel; Wood, Robert; Fletcher, Jennifer

Marine low clouds are key influencers of the climate and contribute significantly to uncertainty in model climate sensitivity due to their small scale and complex processes. Many low clouds occur in large-scale cellular patterns, known as open and closed mesoscale cellular convection (MCC), which have significantly different radiative and microphysical properties. Investigating MCC development and meteorological controls will improve our understanding of their impacts on the climate. We conducted an examination of time-varying meteorological conditions associated with satellite-determined open and closed MCC. The spatial and temporal patterns of MCC clouds were compared with key meteorological control variables calculated from ERA-Interim Reanalysis to highlight dependencies and major differences. This illustrated the influence of environmental stability and surface forcing as well as the role of marine cold air outbreaks (MCAO, the movement of cold air from polar-regions across warmer waters) in MCC cloud formation. Such outbreaks are important to open MCC development and may also influence the transition from open to closed MCC. Our results may lead to improvements in the parameterization of cloudiness and advance the simulation of marine low clouds. National Science Foundation Graduate Research Fellowship Grant (DGE-1256082).

Mitochondrial Ca2+ and Regulation of the Permeability Transition Pore

PubMed Central

Hurst, Stephen; Hoek, Jan; Sheu, Shey-Shing

2017-01-01

The mitochondrial permeability transition pore was originally described in the 1970’s as a Ca2+ activated pore and has since been attributed to the pathogenesis of many diseases. Here we evaluate how each of the current models of the pore complex fit to what is known about how Ca2+ regulates the pore, and any insight that provides into the molecular identity of the pore complex. We also discuss the central role of Ca2+ in modulating the pore’s open probability by directly regulating processes, such as ATP/ADP balance through the tricarboxylic acid cycle, electron transport chain, and mitochondrial membrane potential. We review how Ca2+ influences second messengers such as reactive oxygen/nitrogen species production and polyphosphate formation. We discuss the evidence for how Ca2+ regulates post-translational modification of cyclophilin D including phosphorylation by glycogen synthase kinase 3 beta, deacetylation by sirtuins, and oxidation/nitrosylation of key residues. Lastly we introduce a novel view into how Ca2+ activated proteolysis through calpains in the mitochondria may be a driver of sustained pore opening during pathologies such as ischemia reperfusion injury. PMID:27497945

FRED 2: an immunoinformatics framework for Python

PubMed Central

Schubert, Benjamin; Walzer, Mathias; Brachvogel, Hans-Philipp; Szolek, András; Mohr, Christopher; Kohlbacher, Oliver

2016-01-01

Summary: Immunoinformatics approaches are widely used in a variety of applications from basic immunological to applied biomedical research. Complex data integration is inevitable in immunological research and usually requires comprehensive pipelines including multiple tools and data sources. Non-standard input and output formats of immunoinformatics tools make the development of such applications difficult. Here we present FRED 2, an open-source immunoinformatics framework offering easy and unified access to methods for epitope prediction and other immunoinformatics applications. FRED 2 is implemented in Python and designed to be extendable and flexible to allow rapid prototyping of complex applications. Availability and implementation: FRED 2 is available at http://fred-2.github.io Contact: schubert@informatik.uni-tuebingen.de Supplementary information: Supplementary data are available at Bioinformatics online. PMID:27153717

FRED 2: an immunoinformatics framework for Python.

PubMed

Schubert, Benjamin; Walzer, Mathias; Brachvogel, Hans-Philipp; Szolek, András; Mohr, Christopher; Kohlbacher, Oliver

2016-07-01

Immunoinformatics approaches are widely used in a variety of applications from basic immunological to applied biomedical research. Complex data integration is inevitable in immunological research and usually requires comprehensive pipelines including multiple tools and data sources. Non-standard input and output formats of immunoinformatics tools make the development of such applications difficult. Here we present FRED 2, an open-source immunoinformatics framework offering easy and unified access to methods for epitope prediction and other immunoinformatics applications. FRED 2 is implemented in Python and designed to be extendable and flexible to allow rapid prototyping of complex applications. FRED 2 is available at http://fred-2.github.io schubert@informatik.uni-tuebingen.de Supplementary data are available at Bioinformatics online. © The Author 2016. Published by Oxford University Press.

Influence of Countercation Hydration Enthalpies on the Formation of Molecular Complexes: A Thorium–Nitrate Example

DOE PAGES

Jin, Geng Bang; Lin, Jian; Estes, Shanna L.; ...

2017-11-17

Here, the influence of countercations (A n+) in directing the composition of monomeric metal–ligand (ML) complexes that precipitate from solution are often overlooked despite the wide usage of A n+ in materials synthesis. Herein, we describe a correlation between the composition of ML complexes and A + hydration enthalpies found for two related series of thorium (Th)–nitrate molecular compounds obtained by evaporating acidic aqueous Th–nitrate solutions in the presence of A + counterions. Analyses of their chemical composition and solid-state structures demonstrate that A + not only affects the overall solid-state packing of the Th–nitrato complexes but also influences themore » composition of the Th–nitrato monomeric anions themselves. Trends in composition and structure are found to correlate with A + hydration enthalpies, such that the A + with smaller hydration enthalpies associate with less hydrated and more anionic Th–nitrato complexes. This perspective, broader than the general assumption of size and charge as the dominant influence of A n+, opens a new avenue for the design and synthesis of targeted metal–ligand complexes.« less

Influence of Countercation Hydration Enthalpies on the Formation of Molecular Complexes: A Thorium–Nitrate Example

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jin, Geng Bang; Lin, Jian; Estes, Shanna L.

Here, the influence of countercations (A n+) in directing the composition of monomeric metal–ligand (ML) complexes that precipitate from solution are often overlooked despite the wide usage of A n+ in materials synthesis. Herein, we describe a correlation between the composition of ML complexes and A + hydration enthalpies found for two related series of thorium (Th)–nitrate molecular compounds obtained by evaporating acidic aqueous Th–nitrate solutions in the presence of A + counterions. Analyses of their chemical composition and solid-state structures demonstrate that A + not only affects the overall solid-state packing of the Th–nitrato complexes but also influences themore » composition of the Th–nitrato monomeric anions themselves. Trends in composition and structure are found to correlate with A + hydration enthalpies, such that the A + with smaller hydration enthalpies associate with less hydrated and more anionic Th–nitrato complexes. This perspective, broader than the general assumption of size and charge as the dominant influence of A n+, opens a new avenue for the design and synthesis of targeted metal–ligand complexes.« less

Open-ringed structure of the Cdt1-Mcm2-7 complex as a precursor of the MCM double hexamer.

PubMed

Zhai, Yuanliang; Cheng, Erchao; Wu, Hao; Li, Ningning; Yung, Philip Yuk Kwong; Gao, Ning; Tye, Bik-Kwoon

2017-03-01

The minichromosome maintenance complex (MCM) hexameric complex (Mcm2-7) forms the core of the eukaryotic replicative helicase. During G1 phase, two Cdt1-Mcm2-7 heptamers are loaded onto each replication origin by the origin-recognition complex (ORC) and Cdc6 to form an inactive MCM double hexamer (DH), but the detailed loading mechanism remains unclear. Here we examine the structures of the yeast MCM hexamer and Cdt1-MCM heptamer from Saccharomyces cerevisiae. Both complexes form left-handed coil structures with a 10-15-Å gap between Mcm5 and Mcm2, and a central channel that is occluded by the C-terminal domain winged-helix motif of Mcm5. Cdt1 wraps around the N-terminal regions of Mcm2, Mcm6 and Mcm4 to stabilize the whole complex. The intrinsic coiled structures of the precursors provide insights into the DH formation, and suggest a spring-action model for the MCM during the initial origin melting and the subsequent DNA unwinding.

Dye Aggregation and Complex Formation Effects in 7-(Diethylamino)-coumarin-3-carboxylic Acid

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Xiaogang; Cole, Jacqueline M.; Chow, Philip C. Y.

2014-06-19

7-(Diethylamino)-coumarin-3-carboxylic acid (1) has been used as a laser dye, fluorescent label, and biomedical inhibitor in many different applications. Although this dye is typically used in the solution phase, it is prone to molecular aggregation, resulting in many inconsistent optoelectronic properties being reported in the literature. In this paper, the UV—vis absorption and fluorescence spectra of 1 are investigated in three representative solvents: cyclohexane [nonpolar and non-hydrogen bonding (NHB)], ethanol (moderately polar and hydrogen-bond accepting/donating), and DMSO (strongly polar and hydrogen-bond accepting). These experimental results, in conjunction with (time-dependent) density functional theory (DFT/TDDFT) based quantum calculations, have led to themore » identification of the J-aggregates of 1, and rationalized its different aggregation characteristic in cyclohexane in contrast to that of another similar compound, coumarin 343. We show here that these aggregates are largely responsible for the anomalous optoelectronic properties of this compound. In addition, DFT calculations and 1H NMR spectroscopy measurements suggest that the intramolecular hydrogen bond in 1 could be "opened up" in hydrogen-bond accepting solvents, affording significant molecular conformational changes and complex formation effects. The comprehensive understanding of the molecular aggregation and complex formation mechanisms of 1 acquired through this work forms a foundation for the knowledge-based molecular design of organic dyes with tailored aggregation tendencies or anti-aggregation characteristics to cater for different opapplications.« less

Heating subsurface formations by oxidizing fuel on a fuel carrier

DOEpatents

Costello, Michael; Vinegar, Harold J.

2012-10-02

A method of heating a portion of a subsurface formation includes drawing fuel on a fuel carrier through an opening formed in the formation. Oxidant is supplied to the fuel at one or more locations in the opening. The fuel is combusted with the oxidant to provide heat to the formation.

XML schemas for common bioinformatic data types and their application in workflow systems.

PubMed

Seibel, Philipp N; Krüger, Jan; Hartmeier, Sven; Schwarzer, Knut; Löwenthal, Kai; Mersch, Henning; Dandekar, Thomas; Giegerich, Robert

2006-11-06

Today, there is a growing need in bioinformatics to combine available software tools into chains, thus building complex applications from existing single-task tools. To create such workflows, the tools involved have to be able to work with each other's data--therefore, a common set of well-defined data formats is needed. Unfortunately, current bioinformatic tools use a great variety of heterogeneous formats. Acknowledging the need for common formats, the Helmholtz Open BioInformatics Technology network (HOBIT) identified several basic data types used in bioinformatics and developed appropriate format descriptions, formally defined by XML schemas, and incorporated them in a Java library (BioDOM). These schemas currently cover sequence, sequence alignment, RNA secondary structure and RNA secondary structure alignment formats in a form that is independent of any specific program, thus enabling seamless interoperation of different tools. All XML formats are available at http://bioschemas.sourceforge.net, the BioDOM library can be obtained at http://biodom.sourceforge.net. The HOBIT XML schemas and the BioDOM library simplify adding XML support to newly created and existing bioinformatic tools, enabling these tools to interoperate seamlessly in workflow scenarios.

Regioselective Aziridination of Silyl Allenes and Application for the Synthesis of New Heterocycles

NASA Astrophysics Data System (ADS)

Burke, Eileen Grace

Rhodium catalyzed aziridination of homoallenic sulfamates has proven to be a successful first step in the synthesis of a diverse array of complex nitrogenated motifs. Previously, however, the resultant methyleneaziridine was limited to the exocyclic isomer. In this work, a reliable direction strategy for the formation of the endocyclic isomer was identified. Placement of a silicon group on the allene so that its C - Si bond is co-planar to the distal pi-bond allowed for stabilization of the developing positive charge during aziridination, and therefore selective activation to form the endocyclic methyleneaziridine. This strategy proved robust, and endocyclic methyleneaziridines were formed in high yields with exclusive formation of the desired isomer regardless of the substitution of the allene. With the endocyclic isomer now readily available, its reactivity could be explored. First, the endocyclic methyleneaziridine was applied to the synthesis of densely functionalized, nitrogen containing motifs. In comparison with their exocyclic counterparts, the endocyclic methyleneaziridines were found to have differing reactivity. The olefin could be epoxidized using meta-chloroperoxybenzoic acid (mCPBA), and the resulting spirocyclic intermediate rapidly rearranged to an azetidin-3-one. This synthesis of the highly substituted fourmembered heterocycle represented a novel approach to these motifs, and was found to be both flexible, and to selectively form a single diastereomer. Additional derivatization of these scaffolds gave a diverse array of complex products. Further use of the endocyclic methyleneaziridine focused not on the complexity of the product motif but rather on its utility. The remaining silyl group could be eliminated upon reaction with a fluoride source, triggering the formation of an alkyne and resultant opening of the aziridine. This strained heterocyclic alkyne and its synthesis represent a new addition to the field of strained alkyne synthesis. Uniquely, the arrangement of heteroatoms activated the alkyne without allowing for detrimental relaxation of ring strain, giving a strained alkyne that balanced reactivity and stability. These alkynes were applied to post-polymerization modification, wherein their unique capability of opening the strain inducing ring after reaction of the alkyne was successfully demonstrated.

Soluble N-Ethylmaleimide-Sensitive Factor Attachment Protein Receptor-Derived Peptides for Regulation of Mast Cell Degranulation.

PubMed

Yang, Yoosoo; Kong, Byoungjae; Jung, Younghoon; Park, Joon-Bum; Oh, Jung-Mi; Hwang, Jaesung; Cho, Jae Youl; Kweon, Dae-Hyuk

2018-01-01

Vesicle-associated V-soluble N -ethylmaleimide-sensitive factor attachment protein receptor (SNARE) proteins and target membrane-associated T-SNAREs (syntaxin 4 and SNAP-23) assemble into a core trans -SNARE complex that mediates membrane fusion during mast cell degranulation. This complex plays pivotal roles at various stages of exocytosis from the initial priming step to fusion pore opening and expansion, finally resulting in the release of the vesicle contents. In this study, peptides with the sequences of various SNARE motifs were investigated for their potential inhibitory effects against SNARE complex formation and mast cell degranulation. The peptides with the sequences of the N-terminal regions of vesicle-associated membrane protein 2 (VAMP2) and VAMP8 were found to reduce mast cell degranulation by inhibiting SNARE complex formation. The fusion of protein transduction domains to the N-terminal of each peptide enabled the internalization of the fusion peptides into the cells equally as efficiently as cell permeabilization by streptolysin-O without any loss of their inhibitory activities. Distinct subsets of mast cell granules could be selectively regulated by the N-terminal-mimicking peptides derived from VAMP2 and VAMP8, and they effectively decreased the symptoms of atopic dermatitis in mouse models. These results suggest that the cell membrane fusion machinery may represent a therapeutic target for atopic dermatitis.

The Open Microscopy Environment: open image informatics for the biological sciences

NASA Astrophysics Data System (ADS)

Blackburn, Colin; Allan, Chris; Besson, Sébastien; Burel, Jean-Marie; Carroll, Mark; Ferguson, Richard K.; Flynn, Helen; Gault, David; Gillen, Kenneth; Leigh, Roger; Leo, Simone; Li, Simon; Lindner, Dominik; Linkert, Melissa; Moore, Josh; Moore, William J.; Ramalingam, Balaji; Rozbicki, Emil; Rustici, Gabriella; Tarkowska, Aleksandra; Walczysko, Petr; Williams, Eleanor; Swedlow, Jason R.

2016-07-01

Despite significant advances in biological imaging and analysis, major informatics challenges remain unsolved: file formats are proprietary, storage and analysis facilities are lacking, as are standards for sharing image data and results. While the open FITS file format is ubiquitous in astronomy, astronomical imaging shares many challenges with biological imaging, including the need to share large image sets using secure, cross-platform APIs, and the need for scalable applications for processing and visualization. The Open Microscopy Environment (OME) is an open-source software framework developed to address these challenges. OME tools include: an open data model for multidimensional imaging (OME Data Model); an open file format (OME-TIFF) and library (Bio-Formats) enabling free access to images (5D+) written in more than 145 formats from many imaging domains, including FITS; and a data management server (OMERO). The Java-based OMERO client-server platform comprises an image metadata store, an image repository, visualization and analysis by remote access, allowing sharing and publishing of image data. OMERO provides a means to manage the data through a multi-platform API. OMERO's model-based architecture has enabled its extension into a range of imaging domains, including light and electron microscopy, high content screening, digital pathology and recently into applications using non-image data from clinical and genomic studies. This is made possible using the Bio-Formats library. The current release includes a single mechanism for accessing image data of all types, regardless of original file format, via Java, C/C++ and Python and a variety of applications and environments (e.g. ImageJ, Matlab and R).

Dual inhibition of chaperoning process by taxifolin: molecular dynamics simulation study.

PubMed

Verma, Sharad; Singh, Amit; Mishra, Abha

2012-07-01

Hsp90 (heat shock protein 90), a molecular chaperone, stabilizes more than 200 mutated and over expressed oncogenic proteins in cancer development. Cdc37 (cell division cycle protein 37), a co-chaperone of Hsp90, has been found to facilitate the maturation of protein kinases by acting as an adaptor and load these kinases onto the Hsp90 complex. Taxifolin (a natural phytochemical) was found to bind at ATP-binding site of Hsp90 and stabilized the inactive "open" or "lid-up" conformation as evidenced by molecular dynamic simulation. Furthermore, taxifolin was found to bind to interface of Hsp90 and Cdc37 complex and disrupt the interaction of residues of both proteins which were essential for the formation of active super-chaperone complex. Thus, taxifolin was found to act as an inhibitor of chaperoning process and may play a potential role in the cancer chemotherapeutics. Copyright © 2012 Elsevier Inc. All rights reserved.

Mechanism of Promoter Melting by the Xeroderma Pigmentosum Complementation Group B Helicase of Transcription Factor IIH Revealed by Protein-DNA Photo-Cross-Linking

PubMed Central

Douziech, Maxime; Coin, Frédéric; Chipoulet, Jean-Marc; Arai, Yoko; Ohkuma, Yoshiaki; Egly, Jean-Marc; Coulombe, Benoit

2000-01-01

The p89/xeroderma pigmentosum complementation group B (XPB) ATPase-helicase of transcription factor IIH (TFIIH) is essential for promoter melting prior to transcription initiation by RNA polymerase II (RNAPII). By studying the topological organization of the initiation complex using site-specific protein-DNA photo-cross-linking, we have shown that p89/XPB makes promoter contacts both upstream and downstream of the initiation site. The upstream contact, which is in the region where promoter melting occurs (positions −9 to +2), requires tight DNA wrapping around RNAPII. The addition of hydrolyzable ATP tethers the template strand at positions −5 and +1 to RNAPII subunits. A mutation in p89/XPB found in a xeroderma pigmentosum patient impairs the ability of TFIIH to associate correctly with the complex and thereby melt promoter DNA. A model for open complex formation is proposed. PMID:11027286

Capillary test specimen, system, and methods for in-situ visualization of capillary flow and fillet formation

DOEpatents

Hall, Aaron C.; Hosking, F. Michael ,; Reece, Mark

2003-06-24

A capillary test specimen, method, and system for visualizing and quantifying capillary flow of liquids under realistic conditions, including polymer underfilling, injection molding, soldering, brazing, and casting. The capillary test specimen simulates complex joint geometries and has an open cross-section to permit easy visual access from the side. A high-speed, high-magnification camera system records the location and shape of the moving liquid front in real-time, in-situ as it flows out of a source cavity, through an open capillary channel between two surfaces having a controlled capillary gap, and into an open fillet cavity, where it subsequently forms a fillet on free surfaces that have been configured to simulate realistic joint geometries. Electric resistance heating rapidly heats the test specimen, without using a furnace. Image-processing software analyzes the recorded images and calculates the velocity of the moving liquid front, fillet contact angles, and shape of the fillet's meniscus, among other parameters.

Development of a homogeneous assay format for p53 antibodies using fluorescence correlation spectroscopy

NASA Astrophysics Data System (ADS)

Neuweiler, Hannes; Scheffler, Silvia; Sauer, Markus

2005-08-01

The development of reliable methods for the detection of minute amounts of antibodies directly in homogeneous solution represents one of the major tasks in the current research field of molecular diagnostics. We demonstrate the potential of fluorescence correlation spectroscopy (FCS) in combination with quenched peptide-based fluorescence probes for sensitive detection of p53 antibodies directly in homogeneous solution. Single tryptophan (Trp) residues in the sequences of short, synthetic peptide epitopes of the human p53 protein efficiently quench the fluorescence of an oxazine fluorophore attached to the amino terminal ends of the peptides. The fluorescence quenching mechanism is thought to be a photoinduced electron transfer reaction from Trp to the dye enabled by the formation of intramolecular complexes between dye and Trp. Specific recognition of the epitope by the antibody confines the conformational flexibility of the peptide. Consequently, complex formation between dye and Trp is abolished and fluorescence is recovered. Using fluorescence correlation spectroscopy (FCS), antibody binding can be monitored observing two parameters simultaneously: the diffusional mobility of the peptide as well as the quenching amplitude induced by the conformational flexibility of the peptide change significantly upon antibody binding. Our data demonstrate that FCS in combination with fluorescence-quenched peptide epitopes opens new possibilities for the reliable detection of antibody binding events in homogeneous solution.

Direct effect of Taxol on free radical formation and mitochondrial permeability transition.

PubMed

Varbiro, G; Veres, B; Gallyas, F; Sumegi, B

2001-08-15

To elucidate the potential role of mitochondria in Taxol-induced cytotoxicity, we studied its direct mitochondrial effects. In Percoll-gradient purified liver mitochondria, Taxol induced large amplitude swelling in a concentration-dependent manner in the microM range. Opening of the permeability pore was also confirmed by the access of mitochondrial matrix enzymes for membrane impermeable substrates in Taxol-treated mitochondria. Taxol induced the dissipation of mitochondrial membrane potential (DeltaPsi) determined by Rhodamine123 release and induced the release of cytochrome c from the intermembrane space. All these effects were inhibited by 2.5 microM cyclosporine A. Taxol significantly increased the formation of reactive oxygen species (ROS) in both the aqueous and the lipid phase as determined by dihydrorhodamine123 and resorufin derivative. Cytochrome oxidase inhibitor CN(-), azide, and NO abrogated the Taxol-induced mitochondrial ROS formation while inhibitors of the other respiratory complexes and cyclosporine A had no effect. We confirmed that the Taxol-induced collapse of DeltaPsi and the induction of ROS production occurs in BRL-3A cells. In conclusion, Taxol-induced adenine nucleotide translocase-cyclophilin complex mediated permeability transition, and cytochrome oxidase mediated ROS production. Because both cytochrome c release and mitochondrial ROS production can induce suicide pathways, the direct mitochondrial effects of Taxol may contribute to its cytotoxicity.

Open Data, Jupyter Notebooks and Geospatial Data Standards Combined - Opening up large volumes of marine and climate data to other communities

NASA Astrophysics Data System (ADS)

Clements, O.; Siemen, S.; Wagemann, J.

2017-12-01

The EU-funded Earthserver-2 project aims to offer on-demand access to large volumes of environmental data (Earth Observation, Marine, Climate data and Planetary data) via the interface standard Web Coverage Service defined by the Open Geospatial Consortium. Providing access to data via OGC web services (e.g. WCS and WMS) has the potential to open up services to a wider audience, especially to users outside the respective communities. Especially WCS 2.0 with its processing extension Web Coverage Processing Service (WCPS) is highly beneficial to make large volumes accessible to non-expert communities. Users do not have to deal with custom community data formats, such as GRIB for the meteorological community, but can directly access the data in a format they are more familiar with, such as NetCDF, JSON or CSV. Data requests can further directly be integrated into custom processing routines and users are not required to download Gigabytes of data anymore. WCS supports trim (reduction of data extent) and slice (reduction of data dimension) operations on multi-dimensional data, providing users a very flexible on-demand access to the data. WCPS allows the user to craft queries to run on the data using a text-based query language, similar to SQL. These queries can be very powerful, e.g. condensing a three-dimensional data cube into its two-dimensional mean. However, the more processing-intensive the more complex the query. As part of the EarthServer-2 project, we developed a python library that helps users to generate complex WCPS queries with Python, a programming language they are more familiar with. The interactive presentation aims to give practical examples how users can benefit from two specific WCS services from the Marine and Climate community. Use-cases from the two communities will show different approaches to take advantage of a Web Coverage (Processing) Service. The entire content is available with Jupyter Notebooks, as they prove to be a highly beneficial tool to generate reproducible workflows for environmental data analysis.

Comparison of open versus closed group interventions for sexually abused adolescent girls.

PubMed

Tourigny, Marc; Hébert, Martine

2007-01-01

A first aim of this study is to evaluate the efficacy of an open group therapy for sexually abused teenagers using a quasi-experimental pretest/posttest treatment design. A second aim was to explore whether differential gains were linked to an open versus a closed group format. Results indicate that sexually abused girls involved in an open group therapy showed significant gains relative to teenagers of the control group girls for the majority of the variables considered. Analyses contrasting the two formats of group therapy fail to identify statistical differences suggesting that both open and closed group formats are likely to be associated with the same significant gains for sexually abused teenagers.

Single-crystalline dendritic bimetallic and multimetallic nanocubes.

PubMed

Kuang, Yun; Zhang, Ying; Cai, Zhao; Feng, Guang; Jiang, Yingying; Jin, Chuanhong; Luo, Jun; Sun, Xiaoming

2015-12-01

Developing facial synthetic routes for fabrication of multimetallic nanocatalysts with open porous morphology, tunable composition and tailored crystalline structure is a big challenge for fabrication of low-cost electrocatalysts. Here we report on the synthesis of single-crystalline dendritic bimetallic and multimetallic nanocubes via a solvothermal co-reduction method. These cubes show highly porous, complex 3D inner connections but single-crystalline structure. Tuning the reduction kinetics of metal precursors and introducing galvanic reaction at the active sites during growth were believed to be the keys for the formation of such unique nanostructure. Electro-catalytic oxygen reduction (ORR) and methanol oxidation (MOR) on these catalysts showed dramatic enhancements for both cathodic and anodic electrocatalysis in fuel cells, which were attributed to their unique morphology and crystalline structure, as well as synergetic effect of the multi-metallic components. This work uncovers the formation mechanism of such complex single-crystalline dendritic multimetallic nanocrystals and offers a promising synthetic strategy for geometric and crystalline control of multimetallic nanocrystals with tailored physical and chemical properties, which will benefit the development of clean energy.

A Mass Spectrometry Proteomics Data Management Platform*

PubMed Central

Sharma, Vagisha; Eng, Jimmy K.; MacCoss, Michael J.; Riffle, Michael

2012-01-01

Mass spectrometry-based proteomics is increasingly being used in biomedical research. These experiments typically generate a large volume of highly complex data, and the volume and complexity are only increasing with time. There exist many software pipelines for analyzing these data (each typically with its own file formats), and as technology improves, these file formats change and new formats are developed. Files produced from these myriad software programs may accumulate on hard disks or tape drives over time, with older files being rendered progressively more obsolete and unusable with each successive technical advancement and data format change. Although initiatives exist to standardize the file formats used in proteomics, they do not address the core failings of a file-based data management system: (1) files are typically poorly annotated experimentally, (2) files are “organically” distributed across laboratory file systems in an ad hoc manner, (3) files formats become obsolete, and (4) searching the data and comparing and contrasting results across separate experiments is very inefficient (if possible at all). Here we present a relational database architecture and accompanying web application dubbed Mass Spectrometry Data Platform that is designed to address the failings of the file-based mass spectrometry data management approach. The database is designed such that the output of disparate software pipelines may be imported into a core set of unified tables, with these core tables being extended to support data generated by specific pipelines. Because the data are unified, they may be queried, viewed, and compared across multiple experiments using a common web interface. Mass Spectrometry Data Platform is open source and freely available at http://code.google.com/p/msdapl/. PMID:22611296

Archetype-based conversion of EHR content models: pilot experience with a regional EHR system.

PubMed

Chen, Rong; Klein, Gunnar O; Sundvall, Erik; Karlsson, Daniel; Ahlfeldt, Hans

2009-07-01

Exchange of Electronic Health Record (EHR) data between systems from different suppliers is a major challenge. EHR communication based on archetype methodology has been developed by openEHR and CEN/ISO. The experience of using archetypes in deployed EHR systems is quite limited today. Currently deployed EHR systems with large user bases have their own proprietary way of representing clinical content using various models. This study was designed to investigate the feasibility of representing EHR content models from a regional EHR system as openEHR archetypes and inversely to convert archetypes to the proprietary format. The openEHR EHR Reference Model (RM) and Archetype Model (AM) specifications were used. The template model of the Cambio COSMIC, a regional EHR product from Sweden, was analyzed and compared to the openEHR RM and AM. This study was focused on the convertibility of the EHR semantic models. A semantic mapping between the openEHR RM/AM and the COSMIC template model was produced and used as the basis for developing prototype software that performs automated bi-directional conversion between openEHR archetypes and COSMIC templates. Automated bi-directional conversion between openEHR archetype format and COSMIC template format has been achieved. Several archetypes from the openEHR Clinical Knowledge Repository have been imported into COSMIC, preserving most of the structural and terminology related constraints. COSMIC templates from a large regional installation were successfully converted into the openEHR archetype format. The conversion from the COSMIC templates into archetype format preserves nearly all structural and semantic definitions of the original content models. A strategy of gradually adding archetype support to legacy EHR systems was formulated in order to allow sharing of clinical content models defined using different formats. The openEHR RM and AM are expressive enough to represent the existing clinical content models from the template based EHR system tested and legacy content models can automatically be converted to archetype format for sharing of knowledge. With some limitations, internationally available archetypes could be converted to the legacy EHR models. Archetype support can be added to legacy EHR systems in an incremental way allowing a migration path to interoperability based on standards.

Laboratory investigation of shale rock to identify fracture propagation in vertical direction to bedding

NASA Astrophysics Data System (ADS)

Peng, Tan; Yan, Jin; Bing, Hou; Yingcao, Zhou; Ruxin, Zhang; Zhi, Chang; Meng, Fan

2018-06-01

Affected by beddings and natural fractures, fracture geometry in the vertical plane is complex in shale formation, which differs from a simple fracture in homogeneous sandstone reservoirs. However, the propagation mechanism of a hydraulic fracture in the vertical plane has not been well understood. In this paper, a true tri-axial pressure machine was deployed for shale horizontal well fracturing simulation experiments of shale outcrops. The effects of multiple factors on hydraulic fracture vertical propagation were studied. The results revealed that hydraulic fracture initiation and propagation displayed four basic patterns in the vertical plane of laminated shale formation. A hydraulic fracture would cross the beddings under the high vertical stress difference between a vertical stress and horizontal minimum stress of 12 MPa, while a hydraulic fracture propagates along the beddings under a low vertical stress difference of 3 MPa. Four kinds of fracture geometry, including a single main fracture, a nonplanar fracture, a complex fracture, and a complex fracture network, were observed due to the combined effects of flow rate and viscosity. Due to the influence of binding strength (or cementing strength) on the fracture communication effects between a hydraulic fracture and the beddings, the opening region of the beddings takes the shape of an ellipse.

Association of a Platinum Complex to a G-Quadruplex Ligand Enhances Telomere Disruption.

PubMed

Charif, Razan; Granotier-Beckers, Christine; Bertrand, Hélène Charlotte; Poupon, Joël; Ségal-Bendirdjian, Evelyne; Teulade-Fichou, Marie-Paule; Boussin, François D; Bombard, Sophie

2017-08-21

Telomeres protect the ends of chromosomes against illegitimate recombination and repair. They can be targets for G-quadruplex ligands and platinum complexes due to their repeated G-rich sequences. Protection of telomeres is ensured by a complex of six proteins, including TRF2, which inhibits the DNA damage response pathway. We analyzed telomere modifications induced in cancer cells by the experimental hybrid platinum complex, Pt-MPQ, comprising both an ethylene diamine monofunctional platinum complex and a G-quadruplex recognition moiety (MPQ). Pt-MPQ promotes the displacement of two telomeric proteins (TRF2 and TRF1) from telomeres, as well as the formation of telomere damage and telomere sister losses, whereas the control compound MPQ does not. This suggests that the platinum moiety potentiates the targeting of the G-quadruplex ligand to telomeres, opening a new perspective for telomere biology and anticancer therapy. Interestingly, the chemotherapy drug cisplatin, which has no specific affinity for G-quadruplex structures, partially induces the TRF2 delocalization from telomeres but produces less telomeric DNA damage, suggesting that this TRF2 displacement could be independent of G-quadruplex recognition.

Enzymatic catalysis of anti-Baldwin ring closure in polyether biosynthesis

PubMed Central

Hotta, Kinya; Chen, Xi; Paton, Robert S.; Minami, Atsushi; Li, Hao; Swaminathan, Kunchithapadam; Mathews, Irimpan I.; Watanabe, Kenji; Oikawa, Hideaki; Houk, Kendall N.; Kim, Chu-Young

2012-01-01

Polycyclic polyether natural products have fascinated chemists and biologists alike owing to their useful biological activity, highly complex structure and intriguing biosynthetic mechanisms. Following the original proposal for the polyepoxide origin of lasalocid and isolasalocid1 and the experimental determination of the origins of the oxygen and carbon atoms of both lasalocid and monensin, a unified stereochemical model for the biosynthesis of polyether ionophore antibiotics was proposed2. The model was based on a cascade of nucleophilic ring closures of postulated polyepoxide substrates generated by stereospecific oxidation of all-trans polyene polyketide intermediates2. Shortly thereafter, a related model was proposed for the biogenesis of marine ladder toxins, involving a series of nominally disfavoured anti-Baldwin, endo-tet epoxide-ring-opening reactions3–5. Recently, we identified Lsd19 from the Streptomyces lasaliensis gene cluster as the epoxide hydrolase responsible for the epoxide-opening cyclization of bisepoxyprelasalocid A6 to form lasalocid A7,8. Here we report the X-ray crystal structure of Lsd19 in complex with its substrate and product analogue9 to provide the first atomic structure—to our knowledge—of a natural enzyme capable of catalysing the disfavoured epoxide-opening cyclic ether formation. On the basis of our structural and computational studies, we propose a general mechanism for the enzymatic catalysis of polyether natural product biosynthesis. PMID:22388816

Replication Protein A2c Coupled with Replication Protein A1c Regulates Crossover Formation during Meiosis in Rice[C][W][OPEN

PubMed Central

Li, Xingwang; Chang, Yuxiao; Xin, Xiaodong; Zhu, Chunmei; Li, Xianghua; Higgins, James D.; Wu, Changyin

2013-01-01

Replication protein A (RPA) is a conserved heterotrimeric protein complex comprising RPA1, RPA2, and RPA3 subunits involved in multiple DNA metabolism pathways attributable to its single-stranded DNA binding property. Unlike other species possessing a single RPA2 gene, rice (Oryza sativa) possesses three RPA2 paralogs, but their functions remain unclear. In this study, we identified RPA2c, a rice gene preferentially expressed during meiosis. A T-DNA insertional mutant (rpa2c) exhibited reduced bivalent formation, leading to chromosome nondisjunction. In rpa2c, chiasma frequency is reduced by ∼78% compared with the wild type and is accompanied by loss of the obligate chiasma. The residual ∼22% chiasmata fit a Poisson distribution, suggesting loss of crossover control. RPA2c colocalized with the meiotic cohesion subunit REC8 and the axis-associated protein PAIR2. Localization of REC8 was necessary for loading of RPA2c to the chromosomes. In addition, RPA2c partially colocalized with MER3 during late leptotene, thus indicating that RPA2c is required for class I crossover formation at a late stage of homologous recombination. Furthermore, we identified RPA1c, an RPA1 subunit with nearly overlapping distribution to RPA2c, required for ∼79% of chiasmata formation. Our results demonstrate that an RPA complex comprising RPA2c and RPA1c is required to promote meiotic crossovers in rice. PMID:24122830

Experimental Analysis of Hydraulic Fracture Growth and Acoustic Emission Response in a Layered Formation

NASA Astrophysics Data System (ADS)

Ning, Li; Shicheng, Zhang; Yushi, Zou; Xinfang, Ma; Shan, Wu; Yinuo, Zhang

2018-04-01

Microseismic/acoustic emission (AE) monitoring is an essential technology for understanding hydraulic fracture (HF) geometry and stimulated reservoir volume (SRV) during hydraulic fracturing in unconventional reservoirs. To investigate HF growth mechanisms and features of induced microseismic/AE events in a layered formation, laboratory fracturing experiments were performed on shale specimens (30 cm × 30 cm × 30 cm) with multiple bedding planes (BPs) under triaxial stresses. AE monitoring was used to reveal the spatial distribution and hypocenter mechanisms of AE events induced by rock failure. Computerized tomography scanning was used to observe the internal fracture geometry. Experimental results showed that the various HF geometries could be obviously distinguished based on injection pressure curves and AE responses. Fracture complexity was notably increased when vertically growing HFs connected with and opened more BPs. The formation of a complex fracture network was generally indicated by frequent fluctuations in injection pressure curves, intense AE activity, and three-dimensionally distributed AE events. Investigations of the hypocenter mechanisms revealed that shear failure/event dominated in shale specimens. Shear and tensile events were induced in hydraulically connected regions, and shear events also occurred around BPs that were not hydraulically connected. This led to an overestimation of HF height and SRV in layered formations based on the AE location results. The results also showed that variable injection rate and using plugging agent were conducive in promoting HF to penetrate through the weak and high-permeability BPs, thereby increasing the fracture height.

Chemical reaction CO+OH • → CO 2+H • autocatalyzed by carbon dioxide: Quantum chemical study of the potential energy surfaces

DOE PAGES

Masunov, Artem E.; Wait, Elizabeth; Vasu, Subith S.

2016-06-28

The supercritical carbon dioxide medium, used to increase efficiency in oxy combustion fossil energy technology, may drastically alter both rates and mechanisms of chemical reactions. Here we investigate potential energy surface of the second most important combustion reaction with quantum chemistry methods. Two types of effects are reported: formation of the covalent intermediates and formation of van der Waals complexes by spectator CO 2 molecule. While spectator molecule alter the activation barrier only slightly, the covalent bonding opens a new reaction pathway. The mechanism includes sequential covalent binding of CO 2 to OH radical and CO molecule, hydrogen transfer frommore » oxygen to carbon atoms, and CH bond dissociation. This reduces the activation barrier by 11 kcal/mol at the rate-determining step and is expected to accelerate the reaction rate. The finding of predicted catalytic effect is expected to play an important role not only in combustion but also in a broad array of chemical processes taking place in supercritical CO 2 medium. Furthermore, tt may open a new venue for controlling reaction rates for chemical manufacturing.« less

RPPAML/RIMS: A metadata format and an information management system for reverse phase protein arrays

PubMed Central

Stanislaus, Romesh; Carey, Mark; Deus, Helena F; Coombes, Kevin; Hennessy, Bryan T; Mills, Gordon B; Almeida, Jonas S

2008-01-01

Background Reverse Phase Protein Arrays (RPPA) are convenient assay platforms to investigate the presence of biomarkers in tissue lysates. As with other high-throughput technologies, substantial amounts of analytical data are generated. Over 1000 samples may be printed on a single nitrocellulose slide. Up to 100 different proteins may be assessed using immunoperoxidase or immunoflorescence techniques in order to determine relative amounts of protein expression in the samples of interest. Results In this report an RPPA Information Management System (RIMS) is described and made available with open source software. In order to implement the proposed system, we propose a metadata format known as reverse phase protein array markup language (RPPAML). RPPAML would enable researchers to describe, document and disseminate RPPA data. The complexity of the data structure needed to describe the results and the graphic tools necessary to visualize them require a software deployment distributed between a client and a server application. This was achieved without sacrificing interoperability between individual deployments through the use of an open source semantic database, S3DB. This data service backbone is available to multiple client side applications that can also access other server side deployments. The RIMS platform was designed to interoperate with other data analysis and data visualization tools such as Cytoscape. Conclusion The proposed RPPAML data format hopes to standardize RPPA data. Standardization of data would result in diverse client applications being able to operate on the same set of data. Additionally, having data in a standard format would enable data dissemination and data analysis. PMID:19102773

Parser Combinators: a Practical Application for Generating Parsers for NMR Data

PubMed Central

Fenwick, Matthew; Weatherby, Gerard; Ellis, Heidi JC; Gryk, Michael R.

2013-01-01

Nuclear Magnetic Resonance (NMR) spectroscopy is a technique for acquiring protein data at atomic resolution and determining the three-dimensional structure of large protein molecules. A typical structure determination process results in the deposition of a large data sets to the BMRB (Bio-Magnetic Resonance Data Bank). This data is stored and shared in a file format called NMR-Star. This format is syntactically and semantically complex making it challenging to parse. Nevertheless, parsing these files is crucial to applying the vast amounts of biological information stored in NMR-Star files, allowing researchers to harness the results of previous studies to direct and validate future work. One powerful approach for parsing files is to apply a Backus-Naur Form (BNF) grammar, which is a high-level model of a file format. Translation of the grammatical model to an executable parser may be automatically accomplished. This paper will show how we applied a model BNF grammar of the NMR-Star format to create a free, open-source parser, using a method that originated in the functional programming world known as “parser combinators”. This paper demonstrates the effectiveness of a principled approach to file specification and parsing. This paper also builds upon our previous work [1], in that 1) it applies concepts from Functional Programming (which is relevant even though the implementation language, Java, is more mainstream than Functional Programming), and 2) all work and accomplishments from this project will be made available under standard open source licenses to provide the community with the opportunity to learn from our techniques and methods. PMID:24352525

SCIFIO: an extensible framework to support scientific image formats.

PubMed

Hiner, Mark C; Rueden, Curtis T; Eliceiri, Kevin W

2016-12-07

No gold standard exists in the world of scientific image acquisition; a proliferation of instruments each with its own proprietary data format has made out-of-the-box sharing of that data nearly impossible. In the field of light microscopy, the Bio-Formats library was designed to translate such proprietary data formats to a common, open-source schema, enabling sharing and reproduction of scientific results. While Bio-Formats has proved successful for microscopy images, the greater scientific community was lacking a domain-independent framework for format translation. SCIFIO (SCientific Image Format Input and Output) is presented as a freely available, open-source library unifying the mechanisms of reading and writing image data. The core of SCIFIO is its modular definition of formats, the design of which clearly outlines the components of image I/O to encourage extensibility, facilitated by the dynamic discovery of the SciJava plugin framework. SCIFIO is structured to support coexistence of multiple domain-specific open exchange formats, such as Bio-Formats' OME-TIFF, within a unified environment. SCIFIO is a freely available software library developed to standardize the process of reading and writing scientific image formats.

Eliciting willingness to pay: comparing closed-ended with open-ended and payment scale formats.

PubMed

Frew, Emma J; Whynes, David K; Wolstenholme, Jane L

2003-01-01

Willingness to pay (WTP) is increasingly being used as a measure of valuation in health technology assessment. A variety of formats for eliciting values are available, although the relative virtues of each remain the subject of methodological controversy. This article compares valuation results obtained using a WTP survey instrument in a closed-ended format with those obtained from instruments using open-ended and payment scale formats. Samples of subjects were drawn from a general population, and all were asked to value the same intervention--alternative methods of screening for colorectal cancer. It was discovered that, whereas the open-ended and payment scale formats produced broadly similar valuations, the closed-ended format produced significantly higher WTP valuations and different justifications for those valuations. It is hypothesized that anchoring and yea-saying effects explain these differences and that the closed-ended format triggers a different response mode in subjects.

Interaction of UV laser pulses with reactive dusty plasmas

NASA Astrophysics Data System (ADS)

van de Wetering, Ferdi; Beckers, Job; Nijdam, Sander; Oosterbeek, Wouter; Kovacevic, Eva; Berndt, Johannes

2016-09-01

This contribution deals with the effects of UV photons on the synthesis and transport of nanoparticles in reactive complex plasmas (capacitively coupled RF discharge). First measurements showed that the irradiation of a reactive acetylene-argon plasma with high-energy, ns UV laser pulses (355 nm, 75 mJ pulse energy, repetition frequency 10Hz) can have a large effect on the global discharge characteristics. One particular example concerns the formation of a dust void in the center of the discharge. At sufficiently high pulse energies, this formation of a dust free region - which occurs without laser irradiation-is totally suppressed. Moreover the experiments indicate that the laser pulses influence the early stages of the particle formation. Although the interaction between the laser and the plasma is not yet fully understood, it is remarkable that these localized nanosecond laser pulses can influence the plasma on a global scale. Besides new insights into fundamental problems, this phenomenon opens also new possibilities for the controlled manipulation of particle growth and particle transport in reactive plasmas.

Dynamic covalent chemistry of bisimines at the solid/liquid interface monitored by scanning tunnelling microscopy.

PubMed

Ciesielski, Artur; El Garah, Mohamed; Haar, Sébastien; Kovaříček, Petr; Lehn, Jean-Marie; Samorì, Paolo

2014-11-01

Dynamic covalent chemistry relies on the formation of reversible covalent bonds under thermodynamic control to generate dynamic combinatorial libraries. It provides access to numerous types of complex functional architectures, and thereby targets several technologically relevant applications, such as in drug discovery, (bio)sensing and dynamic materials. In liquid media it was proved that by taking advantage of the reversible nature of the bond formation it is possible to combine the error-correction capacity of supramolecular chemistry with the robustness of covalent bonding to generate adaptive systems. Here we show that double imine formation between 4-(hexadecyloxy)benzaldehyde and different α,ω-diamines as well as reversible bistransimination reactions can be achieved at the solid/liquid interface, as monitored on the submolecular scale by in situ scanning tunnelling microscopy imaging. Our modular approach enables the structurally controlled reversible incorporation of various molecular components to form sophisticated covalent architectures, which opens up perspectives towards responsive multicomponent two-dimensional materials and devices.

Machines first, humans second: on the importance of algorithmic interpretation of open chemistry data.

PubMed

Clark, Alex M; Williams, Antony J; Ekins, Sean

2015-01-01

The current rise in the use of open lab notebook techniques means that there are an increasing number of scientists who make chemical information freely and openly available to the entire community as a series of micropublications that are released shortly after the conclusion of each experiment. We propose that this trend be accompanied by a thorough examination of data sharing priorities. We argue that the most significant immediate benefactor of open data is in fact chemical algorithms, which are capable of absorbing vast quantities of data, and using it to present concise insights to working chemists, on a scale that could not be achieved by traditional publication methods. Making this goal practically achievable will require a paradigm shift in the way individual scientists translate their data into digital form, since most contemporary methods of data entry are designed for presentation to humans rather than consumption by machine learning algorithms. We discuss some of the complex issues involved in fixing current methods, as well as some of the immediate benefits that can be gained when open data is published correctly using unambiguous machine readable formats. Graphical AbstractLab notebook entries must target both visualisation by scientists and use by machine learning algorithms.

Arachidonic acid depletion extends survival of cold-stored platelets by interfering with the [glycoprotein Ibα – 14-3-3ζ] association

PubMed Central

van der Wal, Dianne E.; Gitz, Eelo; Du, Vivian X.; Lo, Kimberly S.L.; Koekman, Cornelis A.; Versteeg, Sabine; Akkerman, Jan Willem N.

2012-01-01

Background Cold storage of platelets reduces bacterial growth and preserves their hemostatic properties better than current procedures do. However, storage at 0°C induces [14-3-3ζ-glycoprotein Ibα] association, 14-3-3ζ release from phospho-Bad, Bad activation and apoptosis. Design and Methods We investigated whether arachidonic acid, which also binds 14-3-3ζ, contributes to coldinduced apoptosis. Results Cold storage activated P38-mitogen-activated protein kinase and released arachidonic acid, which accumulated due to cold inactivation of cyclooxygenase-1/thromboxane synthase. Accumulated arachidonic acid released 14-3-3ζ from phospho-Bad and decreased the mitochondrial membrane potential, which are steps in the induction of apoptosis. Addition of arachidonic acid did the same and its depletion made platelets resistant to cold-induced apoptosis. Incubation with biotin-arachidonic acid revealed formation of an [arachidonic acid-14-3-3ζ-glycoprotein Ibα] complex. Indomethacin promoted complex formation by accumulating arachidonic acid and released 14-3-3ζ from cyclo-oxygenase-1. Arachidonic acid depletion prevented the cold-induced reduction of platelet survival in mice. Conclusions We conclude that cold storage induced apoptosis through an [arachidonic acid-14-3-3ζ-glycoprotein Ibα] complex, which released 14-3-3ζ from Bad in an arachidonic acid-dependent manner. Although arachidonic acid depletion reduced agonist-induced thromboxane A2 formation and aggregation, arachidonic acid repletion restored these functions, opening ways to reduce apoptosis during storage without compromising hemostatic functions post-transfusion. PMID:22371179

Green fluorescence protein-based content-mixing assay of SNARE-driven membrane fusion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Heo, Paul; Kong, Byoungjae; Jung, Young-Hun

Soluble N-ethylmaleimide-sensitive factor attachment protein receptor (SNARE) proteins mediate intracellular membrane fusion by forming a ternary SNARE complex. A minimalist approach utilizing proteoliposomes with reconstituted SNARE proteins yielded a wealth of information pinpointing the molecular mechanism of SNARE-mediated fusion and its regulation by accessory proteins. Two important attributes of a membrane fusion are lipid-mixing and the formation of an aqueous passage between apposing membranes. These two attributes are typically observed by using various fluorescent dyes. Currently available in vitro assay systems for observing fusion pore opening have several weaknesses such as cargo-bleeding, incomplete removal of unencapsulated dyes, and inadequate information regardingmore » the size of the fusion pore, limiting measurements of the final stage of membrane fusion. In the present study, we used a biotinylated green fluorescence protein and streptavidin conjugated with Dylight 594 (DyStrp) as a Föster resonance energy transfer (FRET) donor and acceptor, respectively. This FRET pair encapsulated in each v-vesicle containing synaptobrevin and t-vesicle containing a binary acceptor complex of syntaxin 1a and synaptosomal-associated protein 25 revealed the opening of a large fusion pore of more than 5 nm, without the unwanted signals from unencapsulated dyes or leakage. This system enabled determination of the stoichiometry of the merging vesicles because the FRET efficiency of the FRET pair depended on the molar ratio between dyes. Here, we report a robust and informative assay for SNARE-mediated fusion pore opening. - Highlights: • SNARE proteins drive membrane fusion and open a pore for cargo release. • Biotinylated GFP and DyStrp was used as the reporter pair of fusion pore opening. • Procedure for efficient SNARE reconstitution and reporter encapsulation was established. • The FRET pair reported opening of a large fusion pore bigger than 5 nm. • The assay was robust and provided information of stoichiometry of vesicle fusion.« less

Development and evaluation of aperture-based complexity metrics using film and EPID measurements of static MLC openings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Götstedt, Julia; Karlsson Hauer, Anna; Bäck, Anna, E-mail: anna.back@vgregion.se

Purpose: Complexity metrics have been suggested as a complement to measurement-based quality assurance for intensity modulated radiation therapy (IMRT) and volumetric modulated arc therapy (VMAT). However, these metrics have not yet been sufficiently validated. This study develops and evaluates new aperture-based complexity metrics in the context of static multileaf collimator (MLC) openings and compares them to previously published metrics. Methods: This study develops the converted aperture metric and the edge area metric. The converted aperture metric is based on small and irregular parts within the MLC opening that are quantified as measured distances between MLC leaves. The edge area metricmore » is based on the relative size of the region around the edges defined by the MLC. Another metric suggested in this study is the circumference/area ratio. Earlier defined aperture-based complexity metrics—the modulation complexity score, the edge metric, the ratio monitor units (MU)/Gy, the aperture area, and the aperture irregularity—are compared to the newly proposed metrics. A set of small and irregular static MLC openings are created which simulate individual IMRT/VMAT control points of various complexities. These are measured with both an amorphous silicon electronic portal imaging device and EBT3 film. The differences between calculated and measured dose distributions are evaluated using a pixel-by-pixel comparison with two global dose difference criteria of 3% and 5%. The extent of the dose differences, expressed in terms of pass rate, is used as a measure of the complexity of the MLC openings and used for the evaluation of the metrics compared in this study. The different complexity scores are calculated for each created static MLC opening. The correlation between the calculated complexity scores and the extent of the dose differences (pass rate) are analyzed in scatter plots and using Pearson’s r-values. Results: The complexity scores calculated by the edge area metric, converted aperture metric, circumference/area ratio, edge metric, and MU/Gy ratio show good linear correlation to the complexity of the MLC openings, expressed as the 5% dose difference pass rate, with Pearson’s r-values of −0.94, −0.88, −0.84, −0.89, and −0.82, respectively. The overall trends for the 3% and 5% dose difference evaluations are similar. Conclusions: New complexity metrics are developed. The calculated scores correlate to the complexity of the created static MLC openings. The complexity of the MLC opening is dependent on the penumbra region relative to the area of the opening. The aperture-based complexity metrics that combined either the distances between the MLC leaves or the MLC opening circumference with the aperture area show the best correlation with the complexity of the static MLC openings.« less

Generation of GFP Native Protein for Detection of Its Intracellular Uptake by Cell-Penetrating Peptides.

PubMed

Kadkhodayan, S; Sadat, S M; Irani, S; Fotouhi, F; Bolhassani, A

2016-01-01

Different types of lipid- and polymer-based vectors have been developed to deliver proteins into cells, but these methods showed relatively poor efficiency. Recently, a group of short, highly basic peptides known as cell-penetrating peptides (CPPs) were used to carry polypeptides and proteins into cells. In this study, expression and purification of GFP protein was performed using the prokaryotic pET expression system. We used two amphipathic CPPs (Pep-1 and CADY-2) as a novel delivery system to transfer the GFP protein into cells. The morphological features of the CPP/GFP complexes were studied by scanning electron microscopy (SEM), Zetasizer, and SDS-PAGE. The efficiency of GFP transfection using Pep-1 and CADY-2 peptides and TurboFect reagent was compared with FITC-antibody protein control delivered by these transfection vehicles in the HEK-293T cell line. SEM data confirmed formation of discrete nanoparticles with a diameter of below 300 nm. Moreover, formation of the complexes was detected using SDS-PAGE as two individual bands, indicating non-covalent interaction. The size and homogeneity of Pep-1/GFP and CADY-2/GFP complexes were dependent on the ratio of peptide/cargo formulations, and responsible for their biological efficiency. The cells transfected by Pep-1/GFP and CADY-2/GFP complexes at a molar ratio of 20 : 1 demonstrated spreading green regions using fluorescent microscopy. Flow cytometry results showed that the transfection efficiency of Pep-based nanoparticles was similar to CADY-based nanoparticles and comparable with TurboFect-protein complexes. These data open an efficient way for future therapeutic purposes.

Grouped exposed metal heaters

DOEpatents

Vinegar, Harold J.; Coit, William George; Griffin, Peter Terry; Hamilton, Paul Taylor; Hsu, Chia-Fu; Mason, Stanley Leroy; Samuel, Allan James; Watkins, Ronnie Wade

2010-11-09

A system for treating a hydrocarbon containing formation is described. The system includes two or more groups of elongated heaters. The group includes two or more heaters placed in two or more openings in the formation. The heaters in the group are electrically coupled below the surface of the formation. The openings include at least partially uncased wellbores in a hydrocarbon layer of the formation. The groups are electrically configured such that current flow through the formation between at least two groups is inhibited. The heaters are configured to provide heat to the formation.

Grouped exposed metal heaters

DOEpatents

Vinegar, Harold J [Bellaire, TX; Coit, William George [Bellaire, TX; Griffin, Peter Terry [Brixham, GB; Hamilton, Paul Taylor [Houston, TX; Hsu, Chia-Fu [Granada Hills, CA; Mason, Stanley Leroy [Allen, TX; Samuel, Allan James [Kular Lumpar, ML; Watkins, Ronnie Wade [Cypress, TX

2012-07-31

A system for treating a hydrocarbon containing formation is described. The system includes two or more groups of elongated heaters. The group includes two or more heaters placed in two or more openings in the formation. The heaters in the group are electrically coupled below the surface of the formation. The openings include at least partially uncased wellbores in a hydrocarbon layer of the formation. The groups are electrically configured such that current flow through the formation between at least two groups is inhibited. The heaters are configured to provide heat to the formation.

Comparing comprehension measured by multiple-choice and open-ended questions.

PubMed

Ozuru, Yasuhiro; Briner, Stephen; Kurby, Christopher A; McNamara, Danielle S

2013-09-01

This study compared the nature of text comprehension as measured by multiple-choice format and open-ended format questions. Participants read a short text while explaining preselected sentences. After reading the text, participants answered open-ended and multiple-choice versions of the same questions based on their memory of the text content. The results indicated that performance on open-ended questions was correlated with the quality of self-explanations, but performance on multiple-choice questions was correlated with the level of prior knowledge related to the text. These results suggest that open-ended and multiple-choice format questions measure different aspects of comprehension processes. The results are discussed in terms of dual process theories of text comprehension. PsycINFO Database Record (c) 2013 APA, all rights reserved

A Novel Integrative Mechanism in Anxiolytic Behavior Induced by Galanin 2/Neuropeptide Y Y1 Receptor Interactions on Medial Paracapsular Intercalated Amygdala in Rats.

PubMed

Narváez, Manuel; Borroto-Escuela, Dasiel O; Santín, Luis; Millón, Carmelo; Gago, Belén; Flores-Burgess, Antonio; Barbancho, Miguel A; Pérez de la Mora, Miguel; Narváez, José; Díaz-Cabiale, Zaida; Fuxe, Kjell

2018-01-01

Anxiety is evoked by a threatening situation and display adaptive or defensive behaviors, found similarly in animals and humans. Neuropeptide Y (NPY) Y1 receptor (NPYY1R) and Galanin (GAL) receptor 2 (GALR2) interact in several regions of the limbic system, including the amygdala. In a previous study, GALR2 enhanced NPYY1R mediated anxiolytic actions on spatiotemporal parameters in the open field and elevated plus maze, involving the formation of GALR2/NPYY1R heteroreceptor complexes in the amygdala. Moreover, the inclusion of complementary ethological parameters provides a more comprehensive profile on the anxiolytic effects of a treatment. The purpose of the current study is to evaluate the anxiolytic effects and circuit activity modifications caused by coactivation of GALR2 and NPYY1R. Ethological measurements were performed in the open field, the elevated plus-maze and the light-dark box, together with immediate early gene expression analysis within the amygdala-hypothalamus-periaqueductal gray (PAG) axis, as well as in situ proximity ligation assay (PLA) to demonstrate the formation of GALR2/NPYY1R heteroreceptor complexes. GALR2 and NPYY1R coactivation resulted in anxiolytic behaviors such as increased rearing and head-dipping, reduced stretch attend postures and freezing compared to single agonist or aCSF injection. Neuronal activity indicated by cFos expression was decreased in the dorsolateral paracapsular intercalated (ITCp-dl) subregion of the amygdala, ventromedial hypothalamic (VMH) nucleus and ventrolateral part of the periaqueductal gray (vlPAG), while increased in the perifornical nucleus of the hypothalamus (PFX) following coactivation of GALR2 and NPYY1R. Moreover, an increased density of GALR2/NPYY1R heteroreceptor complexes was explicitly observed in ITCp-dl, following GALR2 and NPYY1R coactivation. Besides, knockdown of GALR2 was found to reduce the density of complexes in ITCp-dl. Taken together, these results open up the possibility that the increased anxiolytic activity demonstrated upon coactivation of NPYY1R and GALR2 receptor was related to actions on the ITCp-dl. GALR2-NPYY1R heteroreceptor complexes may inhibit neuronal activity, by also modifying the neuronal networks of the hypothalamus and the PAG. These results indicate that GALR2/NPYY1R interactions in medial paracapsular intercalated amygdala can provide a novel integrative mechanism in anxiolytic behavior and the basis for the development of heterobivalent agonist drugs targeting GALR2/NPYY1R heteromers, especially in the ITCp-dl of the amygdala for the treatment of anxiety.

JAMI: a Java library for molecular interactions and data interoperability.

PubMed

Sivade Dumousseau, M; Koch, M; Shrivastava, A; Alonso-López, D; De Las Rivas, J; Del-Toro, N; Combe, C W; Meldal, B H M; Heimbach, J; Rappsilber, J; Sullivan, J; Yehudi, Y; Orchard, S

2018-04-11

A number of different molecular interactions data download formats now exist, designed to allow access to these valuable data by diverse user groups. These formats include the PSI-XML and MITAB standard interchange formats developed by Molecular Interaction workgroup of the HUPO-PSI in addition to other, use-specific downloads produced by other resources. The onus is currently on the user to ensure that a piece of software is capable of read/writing all necessary versions of each format. This problem may increase, as data providers strive to meet ever more sophisticated user demands and data types. A collaboration between EMBL-EBI and the University of Cambridge has produced JAMI, a single library to unify standard molecular interaction data formats such as PSI-MI XML and PSI-MITAB. The JAMI free, open-source library enables the development of molecular interaction computational tools and pipelines without the need to produce different versions of software to read different versions of the data formats. Software and tools developed on top of the JAMI framework are able to integrate and support both PSI-MI XML and PSI-MITAB. The use of JAMI avoids the requirement to chain conversions between formats in order to reach a desired output format and prevents code and unit test duplication as the code becomes more modular. JAMI's model interfaces are abstracted from the underlying format, hiding the complexity and requirements of each data format from developers using JAMI as a library.

Fine-tuning of microsolvation and hydrogen bond interaction regulates substrate channelling in the course of flavonoid biosynthesis.

PubMed

Diharce, Julien; Golebiowski, Jérôme; Fiorucci, Sébastien; Antonczak, Serge

2016-04-21

In the course of metabolite formation, some multienzymatic edifices, the so-called metabolon, are formed and lead to a more efficient production of these natural compounds. One of the major features of these enzyme complexes is the facilitation of direct transfer of the metabolite between enzyme active sites by substrate channelling. Biophysical insights into substrate channelling remain scarce because the transient nature of these macromolecular complexes prevents the observation of high resolution structures. Here, using molecular modelling, we describe the substrate channelling of a flavonoid compound between DFR (dihydroflavonol-4-reductase) and LAR (leucoanthocyanidin reductase). The simulation presents crucial details concerning the kinetic, thermodynamic, and structural aspects of this diffusion. The formation of the DFR-LAR complex leads to the opening of the DFR active site giving rise to a facilitated diffusion, in about 1 μs, of the DFR product towards LAR cavity. The theoretically observed substrate channelling is supported experimentally by the fact that this metabolite, i.e. the product of the DFR enzyme, is not stable in the media. Moreover, along this path, the influence of the solvent is crucial. The metabolite remains close to the surface of the complex avoiding full solvation. In addition, when the dynamic behaviour of the system leads to a loss of interaction between the metabolite and the enzymes, water molecules through bridging H-bonds prevent the former from escaping to the bulk.

A cyclometalated iridium(III) complex used as a conductor for the electrochemical sensing of IFN-γ

NASA Astrophysics Data System (ADS)

Miao, Xiangmin; Ko, Chung-Nga; Vellaisamy, Kasipandi; Li, Zongbing; Yang, Guanjun; Leung, Chung-Hang; Ma, Dik-Lung

2017-02-01

A novel iridium(III) complex was prepared and used as a conductor for sensitive and enzyme-free electrochemical detection of interferon gamma (IFN-γ). This assay is based on a dual signal amplification mechanism involving positively charged gold nanoparticles ((+)AuNPs) and hybridization chain reaction (HCR). To construct the sensor, nafion (Nf) and (+)AuNPs composite membrane was first immobilized onto the electrode surface. Subsequently, a loop-stem structured capture probe (CP) containing a special IFN-γ interact strand was modified onto the (+)AuNP surface via the formation of Au-S bonds. Upon addition of IFN-γ, the loop-stem structure of CP was opened, and the newly exposed “sticky” region of CP then hybridized with DNA hairpin-1 (H1), which in turn opened its hairpin structure for hybridizing with DNA hairpin-2 (H2). Happen of HCR between H1 and H2 thus generated a polymeric duplex DNA (dsDNA) chain. Meanwhile, the iridium(III) complex could interact with the grooves of the dsDNA polymer, producing a strong current signal that was proportional to IFN-γ concentration. Thus, sensitive detection of IFN-γ could be realized with a detection limit down to 16.3 fM. Moreover, satisfied results were achieved by using this method for the detection of IFN-γ in human serum samples.

Archetype-based conversion of EHR content models: pilot experience with a regional EHR system

PubMed Central

2009-01-01

Background Exchange of Electronic Health Record (EHR) data between systems from different suppliers is a major challenge. EHR communication based on archetype methodology has been developed by openEHR and CEN/ISO. The experience of using archetypes in deployed EHR systems is quite limited today. Currently deployed EHR systems with large user bases have their own proprietary way of representing clinical content using various models. This study was designed to investigate the feasibility of representing EHR content models from a regional EHR system as openEHR archetypes and inversely to convert archetypes to the proprietary format. Methods The openEHR EHR Reference Model (RM) and Archetype Model (AM) specifications were used. The template model of the Cambio COSMIC, a regional EHR product from Sweden, was analyzed and compared to the openEHR RM and AM. This study was focused on the convertibility of the EHR semantic models. A semantic mapping between the openEHR RM/AM and the COSMIC template model was produced and used as the basis for developing prototype software that performs automated bi-directional conversion between openEHR archetypes and COSMIC templates. Results Automated bi-directional conversion between openEHR archetype format and COSMIC template format has been achieved. Several archetypes from the openEHR Clinical Knowledge Repository have been imported into COSMIC, preserving most of the structural and terminology related constraints. COSMIC templates from a large regional installation were successfully converted into the openEHR archetype format. The conversion from the COSMIC templates into archetype format preserves nearly all structural and semantic definitions of the original content models. A strategy of gradually adding archetype support to legacy EHR systems was formulated in order to allow sharing of clinical content models defined using different formats. Conclusion The openEHR RM and AM are expressive enough to represent the existing clinical content models from the template based EHR system tested and legacy content models can automatically be converted to archetype format for sharing of knowledge. With some limitations, internationally available archetypes could be converted to the legacy EHR models. Archetype support can be added to legacy EHR systems in an incremental way allowing a migration path to interoperability based on standards. PMID:19570196

Epoxide hydrolase-lasalocid a structure provides mechanistic insight into polyether natural product biosynthesis.

PubMed

Wong, Fong T; Hotta, Kinya; Chen, Xi; Fang, Minyi; Watanabe, Kenji; Kim, Chu-Young

2015-01-14

Biosynthesis of some polyether natural products involves a kinetically disfavored epoxide-opening cyclic ether formation, a reaction termed anti-Baldwin cyclization. One such example is the biosynthesis of lasalocid A, an ionophore antibiotic polyether. During lasalocid A biosynthesis, an epoxide hydrolase, Lsd19, converts the bisepoxy polyketide intermediate into the tetrahydrofuranyl-tetrahydropyran product. We report the crystal structure of Lsd19 in complex with lasalocid A. The structure unambiguously shows that the C-terminal domain of Lsd19 catalyzes the intriguing anti-Baldwin cyclization. We propose a general mechanism for epoxide selection by ionophore polyether epoxide hydrolases.

Escherichia coli promoter sequences predict in vitro RNA polymerase selectivity.

PubMed

Mulligan, M E; Hawley, D K; Entriken, R; McClure, W R

1984-01-11

We describe a simple algorithm for computing a homology score for Escherichia coli promoters based on DNA sequence alone. The homology score was related to 31 values, measured in vitro, of RNA polymerase selectivity, which we define as the product KBk2, the apparent second order rate constant for open complex formation. We found that promoter strength could be predicted to within a factor of +/-4.1 in KBk2 over a range of 10(4) in the same parameter. The quantitative evaluation was linked to an automated (Apple II) procedure for searching and evaluating possible promoters in DNA sequence files.

Wind Tunnel Test of NASA’s Most Powerful Rocket (360° Animation)

NASA Image and Video Library

2018-01-08

What are wind tunnels? And how do they help researchers design and test next-generation aircraft and spacecraft? This interactive 360° animation takes you inside the Unitary Plan Wind Tunnel at NASA’s Ames Research Center in Silicon Valley. The facility is one of seven wind tunnels located at Ames for exploring the complex physics of flight. The video features a four percent scale model of NASA’s most powerful rocket, the Space Launch System, or SLS. Two SLS models--one silver and one pink--appear in the video. The latter is coated with a special paint to track surface pressure readings during testing. Once built, the SLS rocket will be capable of sending astronauts on bold new missions into deep space. How to watch 360 content in VR? YouTube and Google Cardboard 1. Open YouTube on your mobile device and select the video. 2. Click the Google Cardboard icon on the bottom right. 3. Insert the mobile device into the Google Cardboard device. 4. Watch through the headset. Samsung Gear VR 1. Download the 360 mp4 video file. 2. Create a folder in the root directory of your device or SD Card called “MilkVR” 3. Put the video file in that folder. 4. Open the Samsung VR application from the Oculus App 5. Insert the phone into the Gear VR 6. Put on the VR headset. 7. Navigate to the section called “Sideloaded” 8. Select the video from “Storage 1”. 9. The optimal viewing format is 360 x 360. Change the format by selecting thing format icon on the bottom right. PlayStation VR 1. Download the 360 mp4 video file from NASA.gov. 2. Create a folder on a USB drive, formatted in FAT32 or exFat. 3. Copy the video file into that folder. 4. Insert the USB drive in the PlayStation 4 5. Connect the PlayStation VR headset to the PlayStation 4 and turn on the power. 6. Put on the VR headset. 7. Open the PlayStation Media Player (updated to v2.50 or higher). 8. Be sure the Media Player is set to “VR Mode” by holding the “Option” button to enable it. 9. Open the video file and watch the video.

ElVisML: an open data format for the exchange and storage of electrophysiological data in ophthalmology.

PubMed

Strasser, Torsten; Peters, Tobias; Jägle, Herbert; Zrenner, Eberhart

2018-02-01

The ISCEV standards and recommendations for electrophysiological recordings in ophthalmology define a set of protocols with stimulus parameters, acquisition settings, and recording conditions, to unify the data and enable comparability of results across centers. Up to now, however, there are no standards to define the storage and exchange of such electrophysiological recordings. The aim of this study was to develop an open standard data format for the exchange and storage of visual electrophysiological data (ElVisML). We first surveyed existing data formats for biomedical signals and examined their suitability for electrophysiological data in ophthalmology. We then compared the suitability of text-based and binary formats, as well as encoding in Extensible Markup Language (XML) and character/comma-separated values. The results of the methodological consideration led to the development of ElVisML with an XML-encoded text-based format. This allows referential integrity, extensibility, the storing of accompanying units, as well as ensuring confidentiality and integrity of the data. A visualization of ElVisML documents (ElVisWeb) has additionally been developed, which facilitates the exchange of recordings on mailing lists and allows open access to data along with published articles. The open data format ElVisML ensures the quality, validity, and integrity of electrophysiological data transmission and storage as well as providing manufacturer-independent access and long-term archiving in a future-proof format. Standardization of the format of such neurophysiology data would promote the development of new techniques and open software for the use of neurophysiological data in both clinic and research.

Openings in the wall: transnational migrants, labor unions, and U.S. immigration policy.

PubMed

Haus, L A

1995-01-01

"This article seeks to enhance our understanding of why the United States resisted restrictionist [immigration] legislation in the late twentieth century during times when one may have expected a movement toward closure, as occurred in the 1920s.... The article will supplement a state-centric approach with insights from the perspective of complex interdependence--the significance of transnational relations and the blurring of foreign and domestic politics. I will argue that the societal groups that influence the formation of U.S. immigration policy contain a transnational component, which contributes to the maintenance of relatively open legislation.... More specifically, I will argue that the transnationalization of the labor market...blurs the boundaries between foreign and domestic constituents for unions, causing unions to resist those restrictionist immigration measures that impede organization of foreign-born workers. Hence, the pressures for restrictionism are weaker than anticipated by the conventional wisdom that expects labor to lobby for closure." excerpt

Beyond Open Data: the importance of data standards and interoperability - Experiences from ECMWF's Open Data Week

NASA Astrophysics Data System (ADS)

Wagemann, Julia; Siemen, Stephan

2017-04-01

The European Centre for Medium-Range Weather Forecasts (ECMWF) has been providing an increasing amount of data to the public. One of the most widely used datasets include the global climate reanalyses (e.g. ERA-interim) and atmospheric composition data, which are available to the public free of charge. The centre is further operating, on behalf of the European Commission, two Copernicus Services, the Copernicus Atmosphere Monitoring Service (CAMS) and Climate Change Service (C3S), which are making up-to-date environmental information freely available for scientists, policy makers and businesses. However, to fully benefit from open data, large environmental datasets also have to be easily accessible in a standardised, machine-readable format. Traditional data centres, such as ECMWF, currently face challenges in providing interoperable standardised access to increasingly large and complex datasets for scientists and industry. Therefore, ECMWF put open data in the spotlight during a week of events in March 2017 exploring the potential of freely available weather- and climate-related data and to review technological solutions serving these data. Key events included a Workshop on Meteorological Operational Systems (MOS) and a two-day hackathon. The MOS workshop aimed at reviewing technologies and practices to ensure efficient (open) data processing and provision. The hackathon focused on exploring creative uses of open environmental data and to see how open data is beneficial for various industries. The presentation aims to give a review of the outcomes and conclusions of the Open Data Week at ECMWF. A specific focus will be set on the importance of data standards and web services to make open environmental data a success. The presentation overall examines the opportunities and challenges of open environmental data from a data provider's perspective.

Identification of a protein–protein interaction between KCNE1 and the activation gate machinery of KCNQ1

PubMed Central

Lvov, Anatoli; Gage, Steven D.; Berrios, Virla M.

2010-01-01

KCNQ1 channels assemble with KCNE1 transmembrane (TM) peptides to form voltage-gated K+ channel complexes with slow activation gate opening. The cytoplasmic C-terminal domain that abuts the KCNE1 TM segment has been implicated in regulating KCNQ1 gating, yet its interaction with KCNQ1 has not been described. Here, we identified a protein–protein interaction between the KCNE1 C-terminal domain and the KCNQ1 S6 activation gate and S4–S5 linker. Using cysteine cross-linking, we biochemically screened over 300 cysteine pairs in the KCNQ1–KCNE1 complex and identified three residues in KCNQ1 (H363C, P369C, and I257C) that formed disulfide bonds with cysteine residues in the KCNE1 C-terminal domain. Statistical analysis of cross-link efficiency showed that H363C preferentially reacted with KCNE1 residues H73C, S74C, and D76C, whereas P369C showed preference for only D76C. Electrophysiological investigation of the mutant K+ channel complexes revealed that the KCNQ1 residue, H363C, formed cross-links not only with KCNE1 subunits, but also with neighboring KCNQ1 subunits in the complex. Cross-link formation involving the H363C residue was state dependent, primarily occurring when the KCNQ1–KCNE1 complex was closed. Based on these biochemical and electrophysiological data, we generated a closed-state model of the KCNQ1–KCNE1 cytoplasmic region where these protein–protein interactions are poised to slow activation gate opening. PMID:20479109

Architecture of the Yeast RNA Polymerase II Open Complex and Regulation of Activity by TFIIF

PubMed Central

Fishburn, James

2012-01-01

To investigate the function and architecture of the open complex state of RNA polymerase II (Pol II), Saccharomyces cerevisiae minimal open complexes were assembled by using a series of heteroduplex HIS4 promoters, TATA binding protein (TBP), TFIIB, and Pol II. The yeast system demonstrates great flexibility in the position of active open complexes, spanning 30 to 80 bp downstream from TATA, consistent with the transcription start site scanning behavior of yeast Pol II. TFIIF unexpectedly modulates the activity of the open complexes, either repressing or stimulating initiation. The response to TFIIF was dependent on the sequence of the template strand within the single-stranded bubble. Mutations in the TFIIB reader and linker region, which were inactive on duplex DNA, were suppressed by the heteroduplex templates, showing that a major function of the TFIIB reader and linker is in the initiation or stabilization of single-stranded DNA. Probing of the architecture of the minimal open complexes with TFIIB-FeBABE [TFIIB–p-bromoacetamidobenzyl–EDTA-iron(III)] derivatives showed that the TFIIB core domain is surprisingly positioned away from Pol II, and the addition of TFIIF repositions the TFIIB core domain to the Pol II wall domain. Together, our results show an unexpected architecture of minimal open complexes and the regulation of activity by TFIIF and the TFIIB core domain. PMID:22025674

Pyrazine as a building block for molecular architectures with PtII.

PubMed

Willermann, Michael; Mulcahy, Clodagh; Sigel, Roland K O; Cerdà, Marta Morell; Freisinger, Eva; Sanz Miguel, Pablo J; Roitzsch, Michael; Lippert, Bernhard

2006-03-06

A series of pyrazine (pz) complexes containing cis-(NH(3))(2)Pt(II), (tmeda)Pt(II) (tmeda = N,N,N',N'-tetramethylethylenediamine), and trans-(NH(3))(2)Pt(II) entities have been prepared and characterized by X-ray crystallography and/or 1H NMR spectroscopy. In these compounds, the pz ligands act as monodentate (1-3) or bidentate bridging ligands (4-7). Three variants of the latter case are described: a dinuclear complex [Pt(II)]2 (4b), a cyclic tetranuclear [Pt(II)](4) complex (5), and a trinuclear mixed-metal complex [Pt2Ag] (7). Mono- and bidentate binding modes are readily differentiated by 1H NMR spectroscopy, and the assignment of pz protons in the case of monodentate coordination is aided by the observation of (195)Pt satellites. Formation of the open molecular box cis-[{(NH3)2Pt(pz)}4](NO3)8.3.67H2O (5) from cis-(NH3)2Pt(II) and pz follows expectations of the "molecular library approach" for the generation of a cyclic tetramer.

XPS study of ruthenium tris-bipyridine electrografted from diazonium salt derivative on microcrystalline boron doped diamond.

PubMed

Agnès, Charles; Arnault, Jean-Charles; Omnès, Franck; Jousselme, Bruno; Billon, Martial; Bidan, Gérard; Mailley, Pascal

2009-12-28

Boron doped diamond (BDD) functionalization has received an increasing interest during the last few years. Such an infatuation comes from the original properties of BDD, including chemical stability or an electrochemical window, that opens the way for the design of (bio)sensors or smart interfaces. In such a context, diazonium salts appear to be well suited for BDD functionalization as they enable covalent immobilization of functional entities such as enzymes or DNA. In this study we report microcrystalline BDD functionalization with a metallic complex, ruthenium tris(bipyridine), using the p-(tris(bipyridine)Ru(2+))phenyl diazonium salt. Electrografting using cyclic voltammetry (CV) allowed the formation of a ruthenium complex film that was finely characterized using electrochemistry and X-ray photoelectron spectroscopy (XPS). Moreover, we showed that chronopotentiometry (CP) is a convenient tool to monitor Ru complex film deposition through the control of the electrochemical pulse parameters (i.e. current density and pulse duration). Finally, such a control was demonstrated through the correlation between electrochemical and XPS characterizations.

Chlorodifluoromethane-triggered formation of difluoromethylated arenes catalysed by palladium

NASA Astrophysics Data System (ADS)

Feng, Zhang; Min, Qiao-Qiao; Fu, Xia-Ping; An, Lun; Zhang, Xingang

2017-09-01

Difluoromethylated aromatic compounds are of increasing importance in pharmaceuticals, agrochemicals and materials. Chlorodifluoromethane (ClCF2H), an inexpensive, abundant and widely used industrial raw material, represents the ideal and most straightforward difluoromethylating reagent, but introduction of the difluoromethyl group (CF2H) from ClCF2H into aromatics has not been reported. Here, we describe a direct palladium-catalysed difluoromethylation method for coupling ClCF2H with arylboronic acids and esters to generate difluoromethylated arenes with high efficiency. The reaction exhibits a remarkably broad substrate scope, including heteroarylboronic acids, and was used for difluoromethylation of a range of pharmaceuticals and biologically active compounds. Preliminary mechanistic studies revealed that a palladium difluorocarbene intermediate is involved in the reaction. Although numerous metal-difluorocarbene complexes have been prepared, the catalytic synthesis of difluoromethylated or difluoromethylenated compounds involving metal-difluorocarbene complexes has not received much attention. This new reaction therefore also opens the door to understand metal-difluorocarbene complex catalysed reactions.

CYFIP1 Coordinates mRNA Translation and Cytoskeleton Remodeling to Ensure Proper Dendritic Spine Formation

PubMed Central

De Rubeis, Silvia; Pasciuto, Emanuela; Li, Ka Wan; Fernández, Esperanza; Di Marino, Daniele; Buzzi, Andrea; Ostroff, Linnaea E.; Klann, Eric; Zwartkruis, Fried J.T.; Komiyama, Noboru H.; Grant, Seth G.N.; Poujol, Christel; Choquet, Daniel; Achsel, Tilmann; Posthuma, Danielle; Smit, August B.; Bagni, Claudia

2013-01-01

Summary The CYFIP1/SRA1 gene is located in a chromosomal region linked to various neurological disorders, including intellectual disability, autism, and schizophrenia. CYFIP1 plays a dual role in two apparently unrelated processes, inhibiting local protein synthesis and favoring actin remodeling. Here, we show that brain-derived neurotrophic factor (BDNF)-driven synaptic signaling releases CYFIP1 from the translational inhibitory complex, triggering translation of target mRNAs and shifting CYFIP1 into the WAVE regulatory complex. Active Rac1 alters the CYFIP1 conformation, as demonstrated by intramolecular FRET, and is key in changing the equilibrium of the two complexes. CYFIP1 thus orchestrates the two molecular cascades, protein translation and actin polymerization, each of which is necessary for correct spine morphology in neurons. The CYFIP1 interactome reveals many interactors associated with brain disorders, opening new perspectives to define regulatory pathways shared by neurological disabilities characterized by spine dysmorphogenesis. PMID:24050404

Molecular Engineering of Platinum(II) Terpyridine Complexes with Tetraphenylethylene-Modified Alkynyl Ligands: Supramolecular Assembly via Pt···Pt and/or π-π Stacking Interactions and the Formation of Various Superstructures.

PubMed

Cheng, Heung-Kiu; Yeung, Margaret Ching-Lam; Yam, Vivian Wing-Wah

2017-10-18

A series of platinum(II) terpyridine complexes with tetraphenylethylene-modified alkynyl ligands has been designed and synthesized. The introduction of the tetraphenylethylene motif has led to aggregation-induced emission (AIE) properties, which upon self-assembly led to the formation of metal-metal-to-ligand charge transfer (MMLCT) behavior stabilized by Pt···Pt and/or π-π interactions. Tuning the steric bulk or hydrophilicity through molecular engineering of the platinum(II) complexes has been found to alter their spectroscopic properties and result in interesting superstructures (including nanorods, nanospheres, nanowires, and nanoleaves) in the self-assembly process. The eye-catching color and emission changes upon varying the solvent compositions may have potential applications in chemosensing materials for the detection of microenvironment changes. Furthermore, the importance of the directional Pt···Pt and/or π-π interactions on the construction of distinctive superstructures has also been examined by UV-vis absorption and emission spectroscopy and transmission electron microscopy. This work represents the interplay of both inter- and intramolecular interactions as well as the energies of the two different chromophoric/luminophoric systems that may open up a new route for the development of platinum(II)-AIE hybrids as functional materials.

Gibberellins Regulate Ovule Integument Development by Interfering with the Transcription Factor ATS1[OPEN

PubMed Central

Sacristan, Raquel

2016-01-01

Gibberellins (GAs) are plant hormones that regulate most plant life cycle aspects, including flowering and fruit development. Here, we demonstrate the implication of GAs in ovule development. DELLA proteins, negative GA response regulators, act as positive factors for ovule integument development in a mechanism that involves transcription factor ABERRANT TESTA SHAPE (ATS). The seeds of the della global mutant, a complete loss-of-function of DELLA, and the ats-1 mutant are remarkably similar, with a round shape, a disorganized testa, and viviparism. These defects are the result of an alteration in integuments that fail to fully develop and are shorter than in wild-type plants. ats-1 also shows some GA-related phenotypes, for example, higher germination rates and early flowering. In fact, ats-1 has elevated GA levels due to the activation of GA biosynthesis genes, which indicates that ATS inhibits GA biosynthesis. Moreover, DELLAs and ATS proteins interact, which suggests the formation of a transcriptional complex that regulates the expression of genes involved in integument growth. Therefore, the repression of GA biosynthesis by ATS would result in the stabilization of DELLAs to ensure correct ATS-DELLA complex formation. The requirement of both activities to coordinate proper ovule development strongly argues that the ATS-DELLA complex acts as a key molecular factor. This work provides the first evidence for a role of GAs in ovule and seed development. PMID:27794102

Which response format reveals the truth about donations to a public good?

Treesearch

Thomas C. Brown; Patricia A. Champ; Richard C. Bishop; Daniel W. McCollum

1996-01-01

Seceral contingent valuation studies hace found that the open-ended format yields lower estimates of willingness to pay (WTP) than does the closed-ended, or dichotomous choice, format. In this study, WTP for a public encironmental good was estimated under four conditions: actual payment in response to open-ended and closed-ended requests, and hypothetical payment in...

Photon-HDF5: An Open File Format for Timestamp-Based Single-Molecule Fluorescence Experiments.

PubMed

Ingargiola, Antonino; Laurence, Ted; Boutelle, Robert; Weiss, Shimon; Michalet, Xavier

2016-01-05

We introduce Photon-HDF5, an open and efficient file format to simplify exchange and long-term accessibility of data from single-molecule fluorescence experiments based on photon-counting detectors such as single-photon avalanche diode, photomultiplier tube, or arrays of such detectors. The format is based on HDF5, a widely used platform- and language-independent hierarchical file format for which user-friendly viewers are available. Photon-HDF5 can store raw photon data (timestamp, channel number, etc.) from any acquisition hardware, but also setup and sample description, information on provenance, authorship and other metadata, and is flexible enough to include any kind of custom data. The format specifications are hosted on a public website, which is open to contributions by the biophysics community. As an initial resource, the website provides code examples to read Photon-HDF5 files in several programming languages and a reference Python library (phconvert), to create new Photon-HDF5 files and convert several existing file formats into Photon-HDF5. To encourage adoption by the academic and commercial communities, all software is released under the MIT open source license. Copyright © 2016 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Photon-HDF5: An Open File Format for Timestamp-Based Single-Molecule Fluorescence Experiments

PubMed Central

Ingargiola, Antonino; Laurence, Ted; Boutelle, Robert; Weiss, Shimon; Michalet, Xavier

2016-01-01

We introduce Photon-HDF5, an open and efficient file format to simplify exchange and long-term accessibility of data from single-molecule fluorescence experiments based on photon-counting detectors such as single-photon avalanche diode, photomultiplier tube, or arrays of such detectors. The format is based on HDF5, a widely used platform- and language-independent hierarchical file format for which user-friendly viewers are available. Photon-HDF5 can store raw photon data (timestamp, channel number, etc.) from any acquisition hardware, but also setup and sample description, information on provenance, authorship and other metadata, and is flexible enough to include any kind of custom data. The format specifications are hosted on a public website, which is open to contributions by the biophysics community. As an initial resource, the website provides code examples to read Photon-HDF5 files in several programming languages and a reference Python library (phconvert), to create new Photon-HDF5 files and convert several existing file formats into Photon-HDF5. To encourage adoption by the academic and commercial communities, all software is released under the MIT open source license. PMID:26745406

Photon-HDF5: an open file format for single-molecule fluorescence experiments using photon-counting detectors

DOE PAGES

Ingargiola, A.; Laurence, T. A.; Boutelle, R.; ...

2015-12-23

We introduce Photon-HDF5, an open and efficient file format to simplify exchange and long term accessibility of data from single-molecule fluorescence experiments based on photon-counting detectors such as single-photon avalanche diode (SPAD), photomultiplier tube (PMT) or arrays of such detectors. The format is based on HDF5, a widely used platform- and language-independent hierarchical file format for which user-friendly viewers are available. Photon-HDF5 can store raw photon data (timestamp, channel number, etc) from any acquisition hardware, but also setup and sample description, information on provenance, authorship and other metadata, and is flexible enough to include any kind of custom data. Themore » format specifications are hosted on a public website, which is open to contributions by the biophysics community. As an initial resource, the website provides code examples to read Photon-HDF5 files in several programming languages and a reference python library (phconvert), to create new Photon-HDF5 files and convert several existing file formats into Photon-HDF5. As a result, to encourage adoption by the academic and commercial communities, all software is released under the MIT open source license.« less

The end of the White Dwarf Cooling Sequence of NGC 6752

NASA Astrophysics Data System (ADS)

Bedin, Luigi

2017-08-01

We propose to study the last HST-accessible white dwarf (WD) cooling sequence (CS) for a nearby globular cluster (GC), the chemically complex, extreme blue horizontal branch cluster NGC 6752. Over 97% of stars end their lives as WDs, and the WD CS provides constraints not only on the age, but also potentially the star formation history of a GC. The CS of WDs also lies in the least-explored region of the color-magnitude diagram of old stellar populations. Recent deep imaging with HST has successfully reached the end of the WD CS in only three classical old GCs, M4, NGC 6397 and 47 Tuc, and reveals an unexpectedly complex, and double-peaked, WD CS in the metal rich old open cluster NGC 6791. One more investigation is in progress on the massive globular Omega Centauri, where over 14 sub-populations are known to exist.While almost every cluster is known to host multiple populations, every single cluster is unique. NGC 6752 is a bridge between the relatively simple globular clusters, and Omega Cen, the most complex globular cluster known. NGC 6752 has an extended blue horizontal branch, a collapsed core and 3 chemically distinct populations. It is our last chance to add diversity to our very limited sample of WD CS, so far containing only 3 globular clusters, one old open cluster, and the complex Omega Cen system. We need to undertake this investigation while HST is still operational, as there is no foreseeable opportunity in the post-HST era to have one extra WD CS in the homogeneus optical photometric system of HST.

Syntheses, solid state and solution structures of the palladium(II) complexes of malonamide-derived open-chain and macrocyclic ligands.

PubMed

Gavrish, Sergey P; Lampeka, Yaroslaw D; Pritzkow, Hans; Lightfoot, Philip

2010-09-07

The crystal structures of the palladium(II) complexes of the open-chain and macrocyclic ligands PdL(1).3H(2)O, PdL(2).6H(2)O and PdL(3).5H(2)O have been determined (H(2)L(1) = 1,4,8,11-tetraazaundecane-5,7-dione, H(2)L(2) = 1,4,8,11-tetraazacyclotetradecane-5,7-dione, H(2)L(3) = 1,4,8,11-tetraazacyclotridecane-5,7-dione). The coordination polyhedra of the palladium(II) ions in all complexes are formed by two deprotonated amide and two amine donors with Pd-N distances being similar in PdL(1) and PdL(2) and substantially shorter in PdL(3). A detailed analysis of the (1)H NMR spectra of the macrocyclic complexes supports the formation in aqueous solution of only N-meso isomers of both compounds in agreement with the X-ray data. The spectra of the palladium(II) macrocyclic complexes are shifted downfield as a whole as compared to those of the nickel(II) analogues with the shifts being essentially non-uniform. The latter feature can be related to the differences in magnetic anisotropy of the M-N bonds. The maxima of d-d absorption bands of the palladium(II) complexes demonstrate weaker dependence on the macrocycle size as compared to those of the nickel(II) analogues. Both macrocyclic compounds PdL(2).6H(2)O and PdL(3).5H(2)O are characterized by lamellar crystal structures consisting of interleaved layers formed by macrocyclic units and by water molecules with similar metal complex layers and different 2D water sheets. A columnar crystal structure is inherent for PdL(1).3H(2)O with the water molecules present as discrete (H(2)O)(3) clusters.

Structural and mechanistic insights into human splicing factor SF3b complex derived using an integrated approach guided by the cryo-EM density maps

PubMed Central

Rakesh, Ramachandran; Joseph, Agnel Praveen; Bhaskara, Ramachandra M.; Srinivasan, Narayanaswamy

2016-01-01

ABSTRACT Pre-mRNA splicing in eukaryotes is performed by the spliceosome, a highly complex macromolecular machine. SF3b is a multi-protein complex which recognizes the branch point adenosine of pre-mRNA as part of a larger U2 snRNP or U11/U12 di-snRNP in the dynamic spliceosome machinery. Although a cryo-EM map is available for human SF3b complex, the structure and relative spatial arrangement of all components in the complex are not yet known. We have recognized folds of domains in various proteins in the assembly and generated comparative models. Using an integrative approach involving structural and other experimental data, guided by the available cryo-EM density map, we deciphered a pseudo-atomic model of the closed form of SF3b which is found to be a “fuzzy complex” with highly flexible components and multiplicity of folds. Further, the model provides structural information for 5 proteins (SF3b10, SF3b155, SF3b145, SF3b130 and SF3b14b) and localization information for 4 proteins (SF3b10, SF3b145, SF3b130 and SF3b14b) in the assembly for the first time. Integration of this model with the available U11/U12 di-snRNP cryo-EM map enabled elucidation of an open form. This now provides new insights on the mechanistic features involved in the transition between closed and open forms pivoted by a hinge region in the SF3b155 protein that also harbors cancer causing mutations. Moreover, the open form guided model of the 5′ end of U12 snRNA, which includes the branch point duplex, shows that the architecture of SF3b acts as a scaffold for U12 snRNA: pre-mRNA branch point duplex formation with potential implications for branch point adenosine recognition fidelity. PMID:27618338

Ultrafast dynamics of vibrational symmetry breaking in a charge-ordered nickelate

PubMed Central

Coslovich, Giacomo; Kemper, Alexander F.; Behl, Sascha; Huber, Bernhard; Bechtel, Hans A.; Sasagawa, Takao; Martin, Michael C.; Lanzara, Alessandra; Kaindl, Robert A.

2017-01-01

The ability to probe symmetry-breaking transitions on their natural time scales is one of the key challenges in nonequilibrium physics. Stripe ordering represents an intriguing type of broken symmetry, where complex interactions result in atomic-scale lines of charge and spin density. Although phonon anomalies and periodic distortions attest the importance of electron-phonon coupling in the formation of stripe phases, a direct time-domain view of vibrational symmetry breaking is lacking. We report experiments that track the transient multi-terahertz response of the model stripe compound La1.75Sr0.25NiO4, yielding novel insight into its electronic and structural dynamics following an ultrafast optical quench. We find that although electronic carriers are immediately delocalized, the crystal symmetry remains initially frozen—as witnessed by time-delayed suppression of zone-folded Ni–O bending modes acting as a fingerprint of lattice symmetry. Longitudinal and transverse vibrations react with different speeds, indicating a strong directionality and an important role of polar interactions. The hidden complexity of electronic and structural coupling during stripe melting and formation, captured here within a single terahertz spectrum, opens new paths to understanding symmetry-breaking dynamics in solids. PMID:29202025

Ultrafast dynamics of vibrational symmetry breaking in a charge-ordered nickelate

DOE PAGES

Coslovich, Giacomo; Kemper, Alexander F.; Behl, Sascha; ...

2017-11-24

The ability to probe symmetry-breaking transitions on their natural time scales is one of the key challenges in nonequilibrium physics. Stripe ordering represents an intriguing type of broken symmetry, where complex interactions result in atomic-scale lines of charge and spin density. Although phonon anomalies and periodic distortions attest the importance of electron-phonon coupling in the formation of stripe phases, a direct time-domain view of vibrational symmetry breaking is lacking. We report experiments that track the transient multi-terahertz response of the model stripe compound La 1.75Sr 0.25NiO 4, yielding novel insight into its electronic and structural dynamics following an ultrafast opticalmore » quench. We find that although electronic carriers are immediately delocalized, the crystal symmetry remains initially frozen—as witnessed by time-delayed suppression of zone-folded Ni–O bending modes acting as a fingerprint of lattice symmetry. Longitudinal and transverse vibrations react with different speeds, indicating a strong directionality and an important role of polar interactions. As a result, the hidden complexity of electronic and structural coupling during stripe melting and formation, captured here within a single terahertz spectrum, opens new paths to understanding symmetry-breaking dynamics in solids.« less

Ultrafast dynamics of vibrational symmetry breaking in a charge-ordered nickelate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Coslovich, Giacomo; Kemper, Alexander F.; Behl, Sascha

The ability to probe symmetry-breaking transitions on their natural time scales is one of the key challenges in nonequilibrium physics. Stripe ordering represents an intriguing type of broken symmetry, where complex interactions result in atomic-scale lines of charge and spin density. Although phonon anomalies and periodic distortions attest the importance of electron-phonon coupling in the formation of stripe phases, a direct time-domain view of vibrational symmetry breaking is lacking. We report experiments that track the transient multi-terahertz response of the model stripe compound La 1.75Sr 0.25NiO 4, yielding novel insight into its electronic and structural dynamics following an ultrafast opticalmore » quench. We find that although electronic carriers are immediately delocalized, the crystal symmetry remains initially frozen—as witnessed by time-delayed suppression of zone-folded Ni–O bending modes acting as a fingerprint of lattice symmetry. Longitudinal and transverse vibrations react with different speeds, indicating a strong directionality and an important role of polar interactions. As a result, the hidden complexity of electronic and structural coupling during stripe melting and formation, captured here within a single terahertz spectrum, opens new paths to understanding symmetry-breaking dynamics in solids.« less

Structural and magnetic characterization of three tetranuclear Cu(II) complexes with face-sharing-dicubane/double-open-cubane like core framework

NASA Astrophysics Data System (ADS)

Paul, Aparup; Bertolasi, Valerio; Figuerola, Albert; Manna, Subal Chandra

2017-05-01

Three novel tetranuclear copper(II) complexes namely [Cu4(L1)4]•2(dmf) (1), [Cu4(L1)4] (2) and [Cu4(L2)2(HL2)2(H2O)2]•2(ClO4)·6(H2O) (3) (H2L1, (E)-2-((1-hydroxybutan-2-ylimino)methyl)phenol; H2L2, (E)-2-((1-hydroxybutan-2-ylimino)methyl)-6-methoxyphenol)) were synthesized from the self-assembly of copper(II) perchlorate and the tridentate Schiff base ligands. The structural determination reveals that complex 1 crystallizes in the monoclinic system with space group C2/c, whereas both the complexes 2 and 3 crystallize in the triclinic system with space group P-1. Complexes 1 and 2 possess face-sharing dicubane core, on the other hand complex 3 has double open cubane core structure. The copper(II) ions in the cubane core are in distorted square planar geometries, and weak π…π and C-H…π interactions lead to formation of a 2D supramolecular architecture for complexes 1 and 2. At room temperature complexes 1, 2 and 3, exhibit fluorescence with a quantum yield (Φs) of 0.47, 0.49 and 0.38, respectively. Variable temperature magnetic susceptibility measurements in the range 2-300 K indicate an overall weak antiferromagnetic exchange coupling in all complexes. The PHI program was used to study their magnetic behaviour. In agreement with their face-sharing dicubane structure, a Hamiltonian of the type H =- J1(S1S2+S1S2'+S1'S2+S1'S2') - J2S1S1', where S1 = S1' = S2 = S2' = SCu =1/2, was used for studying complexes 1 and 2. Simulations performed suggest magnetic exchange constants with values close to J1 =-20 cm-1 and J2 =0 cm-1 for these complexes. On the other hand, the spin Hamiltonian H =- J1(S1S4+S2S3) - J2(S1S3+S2S4) - J3S1S2, where S1 = S2 = S3 = S4 = SCu =1/2, was used to study the magnetic behaviour of the double open cubane core of complex 3 and a good agreement between the experimental and simulated results was found by using the parameters g1 = g2 =2.20, g3 = g4 =2.18, J1 =-36 cm-1, J2 =-44 cm-1 and J3 =0 cm-1.

South-verging early folds: An important element in the structure of the northern Green Mountains

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, P.J.

1993-03-01

Reconnaissance mapping in the Camels Hump Group, Mt. Mansfield 7.5[prime] quadrangle, north-central Vermont, indicates more complex structures than those portrayed on previously published maps. Preliminary interpretation for the structure around Smugglers Notch, for example, is that an early recumbent syncline with Hazens Notch Formation in its center (including the Sterling Pond talc deposits), opens to the south. The early syncline is deformed by the north-northeast trending Green Mountain anticlinorium, which at Smugglers Notch plunges gently south. Thus the mass of Underhill Formation along the summit ridge of Mt. Mansfield is on the upper, overturned limb of the early fold, andmore » on the west limb of the open, upright anticlinorium. The lowest cliffs in Smugglers Notch are Underhill Formation on the upright limb of the early fold. Rocks of the intervening, intensely weathered and graphitic Hazens Notch Formation are especially prone to the rock slides for which Smugglers Notch is infamous. Early minor isoclinal folds and strongly developed quartz rods and lineations trend roughly east-west. Correlation of this fabric with east-west lineations and poorly preserved fold hinges in the Camels Hump area farther south will help correlate deformational sequences between the two areas. Early minor folds that are roughly coaxial with younger Green Mountain folds are much less common in the Mt. Mansfield area than to the south, and faulting seems to have been much less intense. Thus following marker horizons such as quartzite beds and greenstones around fold hinges may be more successful. Do south-directed structures indicate lateral movement of material toward the Vermont reentrant during the Taconian orogeny« less

Rapid Deployment of a RESTful Service for Oceanographic Research Cruises

NASA Astrophysics Data System (ADS)

Fu, Linyun; Arko, Robert; Leadbetter, Adam

2014-05-01

The Ocean Data Interoperability Platform (ODIP) seeks to increase data sharing across scientific domains and international boundaries, by providing a forum to harmonize diverse regional data systems. ODIP participants from the US include the Rolling Deck to Repository (R2R) program, whose mission is to capture, catalog, and describe the underway/environmental sensor data from US oceanographic research vessels and submit the data to public long-term archives. R2R publishes information online as Linked Open Data, making it widely available using Semantic Web standards. Each vessel, sensor, cruise, dataset, person, organization, funding award, log, report, etc, has a Uniform Resource Identifier (URI). Complex queries that federate results from other data providers are supported, using the SPARQL query language. To facilitate interoperability, R2R uses controlled vocabularies developed collaboratively by the science community (eg. SeaDataNet device categories) and published online by the NERC Vocabulary Server (NVS). In response to user feedback, we are developing a standard programming interface (API) and Web portal for R2R's Linked Open Data. The API provides a set of simple REST-type URLs that are translated on-the-fly into SPARQL queries, and supports common output formats (eg. JSON). We will demonstrate an implementation based on the Epimorphics Linked Data API (ELDA) open-source Java package. Our experience shows that constructing a simple portal with limited schema elements in this way can significantly reduce development time and maintenance complexity.

Effective concentration as a tool for quantitatively addressing preorganization in multicomponent assemblies: application to the selective complexation of lanthanide cations.

PubMed

Canard, Gabriel; Koeller, Sylvain; Bernardinelli, Gérald; Piguet, Claude

2008-01-23

The beneficial entropic effect, which may be expected from the connection of three tridentate binding units to a strain-free covalent tripod for complexing nine-coordinate cations (Mz+ = Ca2+, La3+, Eu3+, Lu3+), is quantitatively analyzed by using a simple thermodynamic additive model. The switch from pure intermolecular binding processes, characterizing the formation of the triple-helical complexes [M(L2)3]z+, to a combination of inter- and intramolecular complexation events in [M(L8)]z+ shows that the ideal structural fit observed in [M(L8)]z+ indeed masks large energetic constraints. This limitation is evidenced by the faint effective concentrations, ceff, which control the intramolecular ring-closing reactions operating in [M(L8)]z+. This predominence of the thermodynamic approach over the usual structural analysis agrees with the hierarchical relationships linking energetics and structures. Its simple estimation by using a single microscopic parameter, ceff, opens novel perspectives for the molecular tuning of specific receptors for the recognition of large cations, a crucial point for the programming of heterometallic f-f complexes under thermodynamic control.

Dynamics between actin and the VE-cadherin/catenin complex

PubMed Central

Abu Taha, Abdallah; Schnittler, Hans-J

2014-01-01

Endothelial adherens junctions are critical for physiological and pathological processes such as differentiation, maintenance of entire monolayer integrity, and the remodeling. The endothelial-specific VE-cadherin/catenin complex provides the backbone of adherens junctions and acts in close interaction with actin filaments and actin/myosin-mediated contractility to fulfill the junction demands. The functional connection between the cadherin/catenin complex and actin filaments might be either directly through α-catenins, or indirectly e.g., via linker proteins such as vinculin, p120ctn, α-actinin, or EPLIN. However, both junction integrity and dynamic remodeling have to be contemporarily coordinated. The actin-related protein complex ARP2/3 and its activating molecules, such as N-WASP and WAVE, have been shown to regulate the lammellipodia-mediated formation of cell junctions in both epithelium and endothelium. Recent reports now demonstrate a novel aspect of the ARP2/3 complex and the nucleating-promoting factors in the maintenance of endothelial barrier function and junction remodeling of established endothelial cell junctions. Those mechanisms open novel possibilities; not only in fulfilling physiological demands but obtained information may be of critical importance in pathologies such as wound healing, angiogenesis, inflammation, and cell diapedesis. PMID:24621569

A carbohydrate-anion recognition system in aprotic solvents.

PubMed

Ren, Bo; Dong, Hai; Ramström, Olof

2014-05-01

A carbohydrate-anion recognition system in nonpolar solvents is reported, in which complexes form at the B-faces of β-D-pyranosides with H1-, H3-, and H5-cis patterns similar to carbohydrate-π interactions. The complexation effect was evaluated for a range of carbohydrate structures; it resulted in either 1:1 carbohydrate-anion complexes, or 1:2 complex formation depending on the protection pattern of the carbohydrate. The interaction was also evaluated with different anions and solvents. In both cases it resulted in significant binding differences. The results indicate that complexation originates from van der Waals interactions or weak CH⋅⋅⋅A(-) hydrogen bonds between the binding partners and is related to electron-withdrawing groups of the carbohydrates as well as increased hydrogen-bond-accepting capability of the anions. © 2014 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non-commercial and no modifications or adaptations are made.

Geostatistical Interplay Between Geophysical and Geochemical Data: Mapping Litho-Structural Assemblages of Mesozoic Igneous Activities in the Parnaíba Basin (NE Brazil)

NASA Astrophysics Data System (ADS)

de Castro, David L.; Oliveira, Diógenes C.; Hollanda, Maria Helena B. M.

2018-07-01

Two widespread magmatic events are recorded in the Parnaíba basin (NE Brazil) during the Jurassic/Cretaceous opening of the Central and South Atlantic Oceans. The Early Jurassic ( 200 Ma) lava flows of the Mosquito Formation occur essentially in the western and southern basin segments, representing one of the largest expressions of the Central Atlantic Magmatic Province in the South American Plate. In contrast, sill complexes and dike swarms of the Early Cretaceous (129-124 Ma) Sardinha Formation occur in the eastern part of the basin and are chrono-correlated to the large Paraná-Etendeka igneous province and to the Rio Ceará-Mirim Dike Swarm. We gathered geophysical, well logging, outcrop analogs and geochemical data to recognize geometrical shapes and areal distribution patterns of igneous-related constructions. Seismic and well data reveal hundreds of km wide multilayered sill complexes and dikes, which are widespread across vast regions of the basin without evident structural control from either the Precambrian basement grain or the basin internal architecture. Anomaly enhancement techniques and self-organizing maps (SOM) procedure were applied on airborne magnetic data, unraveling near-surface magmatic features in four distinct magnetic domains. Using SOM analysis, the basaltic rocks were divided into six groups based on magnetic susceptibility and major elements composition. These results suggest common origin for both magmatic episodes, probably a combination of effects of edge-driven convection and large-scale mantle warming under the westward moving West Gondwana during the Central and South Atlantic opening, which caused a shifted emplacement to the east of the igneous rocks in the Parnaíba basin.

Geostatistical Interplay Between Geophysical and Geochemical Data: Mapping Litho-Structural Assemblages of Mesozoic Igneous Activities in the Parnaíba Basin (NE Brazil)

NASA Astrophysics Data System (ADS)

de Castro, David L.; Oliveira, Diógenes C.; Hollanda, Maria Helena B. M.

2018-02-01

Two widespread magmatic events are recorded in the Parnaíba basin (NE Brazil) during the Jurassic/Cretaceous opening of the Central and South Atlantic Oceans. The Early Jurassic ( 200 Ma) lava flows of the Mosquito Formation occur essentially in the western and southern basin segments, representing one of the largest expressions of the Central Atlantic Magmatic Province in the South American Plate. In contrast, sill complexes and dike swarms of the Early Cretaceous (129-124 Ma) Sardinha Formation occur in the eastern part of the basin and are chrono-correlated to the large Paraná-Etendeka igneous province and to the Rio Ceará-Mirim Dike Swarm. We gathered geophysical, well logging, outcrop analogs and geochemical data to recognize geometrical shapes and areal distribution patterns of igneous-related constructions. Seismic and well data reveal hundreds of km wide multilayered sill complexes and dikes, which are widespread across vast regions of the basin without evident structural control from either the Precambrian basement grain or the basin internal architecture. Anomaly enhancement techniques and self-organizing maps (SOM) procedure were applied on airborne magnetic data, unraveling near-surface magmatic features in four distinct magnetic domains. Using SOM analysis, the basaltic rocks were divided into six groups based on magnetic susceptibility and major elements composition. These results suggest common origin for both magmatic episodes, probably a combination of effects of edge-driven convection and large-scale mantle warming under the westward moving West Gondwana during the Central and South Atlantic opening, which caused a shifted emplacement to the east of the igneous rocks in the Parnaíba basin.

The role of historical barriers in the diversification processes in open vegetation formations during the Miocene/Pliocene using an ancient rodent lineage as a model.

PubMed

Nascimento, Fabrícia F; Lazar, Ana; Menezes, Albert N; Durans, Andressa da Matta; Moreira, Jânio C; Salazar-Bravo, Jorge; D'Andrea, Paulo S; Bonvicino, Cibele R

2013-01-01

The Neotropics harbors a high diversity of species and several hypotheses have been proposed to account for this pattern. However, while species of forested domains are frequently studied, less is known of species from open vegetation formations occupying, altogether, a larger area than the Amazon Forest. Here we evaluate the role of historical barriers and the riverine hypothesis in the speciation patterns of small mammals by analyzing an ancient rodent lineage (Thrichomys, Hystricomorpha). Phylogenetic and biogeographic analyses were carried out with mitochondrial and nuclear DNA markers to analyze the evolutionary relationships between Thrichomys lineages occurring in dry domains along both banks of the Rio São Francisco. This river is one of the longest of South America whose course and water flow have been modified by inland tectonic activities and climate changes. Molecular data showed a higher number of lineages than previously described. The T. inermis species complex with 2n = 26, FN = 48 was observed in both banks of the river showing a paraphyletic arrangement, suggesting that river crossing had occurred, from east to west. A similar pattern was also observed for the T. apereoides complex. Thrichomys speciation occurred in Late Miocene when the river followed a different course. The current geographic distribution of Thrichomys species and their phylogenetic relationships suggested the existence of frequent past connections between both banks in the middle section of the Rio São Francisco. The extensive palaeodune region found in this area has been identified as a centre of endemism of several vertebrate species and is likely to be a center of Thrichomys diversification.

The Role of Historical Barriers in the Diversification Processes in Open Vegetation Formations during the Miocene/Pliocene Using an Ancient Rodent Lineage as a Model

PubMed Central

Nascimento, Fabrícia F.; Lazar, Ana; Menezes, Albert N.; Durans, Andressa da Matta; Moreira, Jânio C.; Salazar-Bravo, Jorge; D′Andrea, Paulo S.; Bonvicino, Cibele R.

2013-01-01

The Neotropics harbors a high diversity of species and several hypotheses have been proposed to account for this pattern. However, while species of forested domains are frequently studied, less is known of species from open vegetation formations occupying, altogether, a larger area than the Amazon Forest. Here we evaluate the role of historical barriers and the riverine hypothesis in the speciation patterns of small mammals by analyzing an ancient rodent lineage (Thrichomys, Hystricomorpha). Phylogenetic and biogeographic analyses were carried out with mitochondrial and nuclear DNA markers to analyze the evolutionary relationships between Thrichomys lineages occurring in dry domains along both banks of the Rio São Francisco. This river is one of the longest of South America whose course and water flow have been modified by inland tectonic activities and climate changes. Molecular data showed a higher number of lineages than previously described. The T. inermis species complex with 2n = 26, FN = 48 was observed in both banks of the river showing a paraphyletic arrangement, suggesting that river crossing had occurred, from east to west. A similar pattern was also observed for the T. apereoides complex. Thrichomys speciation occurred in Late Miocene when the river followed a different course. The current geographic distribution of Thrichomys species and their phylogenetic relationships suggested the existence of frequent past connections between both banks in the middle section of the Rio São Francisco. The extensive palaeodune region found in this area has been identified as a centre of endemism of several vertebrate species and is likely to be a center of Thrichomys diversification. PMID:24349576

The formation of catalytically competent enzyme-substrate complex is not a bottleneck in lesion excision by human alkyladenine DNA glycosylase.

PubMed

Kuznetsov, N A; Kiryutin, A S; Kuznetsova, A A; Panov, M S; Barsukova, M O; Yurkovskaya, A V; Fedorova, O S

2017-04-01

Human alkyladenine DNA glycosylase (AAG) protects DNA from alkylated and deaminated purine lesions. AAG flips out the damaged nucleotide from the double helix of DNA and catalyzes the hydrolysis of the N-glycosidic bond to release the damaged base. To understand better, how the step of nucleotide eversion influences the overall catalytic process, we performed a pre-steady-state kinetic analysis of AAG interaction with specific DNA-substrates, 13-base pair duplexes containing in the 7th position 1-N6-ethenoadenine (εA), hypoxanthine (Hx), and the stable product analogue tetrahydrofuran (F). The combination of the fluorescence of tryptophan, 2-aminopurine, and 1-N6-ethenoadenine was used to record conformational changes of the enzyme and DNA during the processes of DNA lesion recognition, damaged base eversion, excision of the N-glycosidic bond, and product release. The thermal stability of the duplexes characterized by the temperature of melting, T m , and the rates of spontaneous opening of individual nucleotide base pairs were determined by NMR spectroscopy. The data show that the relative thermal stability of duplexes containing a particular base pair in position 7, (T m (F/T) < T m (εA/T) < T m (Hx/T) < T m (A/T)) correlates with the rate of reversible spontaneous opening of the base pair. However, in contrast to that, the catalytic lesion excision rate is two orders of magnitude higher for Hx-containing substrates than for substrates containing εA, proving that catalytic activity is not correlated with the stability of the damaged base pair. Our study reveals that the formation of the catalytically competent enzyme-substrate complex is not the bottleneck controlling the catalytic activity of AAG.

Cyclohexene oxide/CO2 copolymerization catalyzed by chromium(III) salen complexes and N-methylimidazole: effects of varying salen ligand substituents and relative cocatalyst loading.

PubMed

Darensbourg, Donald J; Mackiewicz, Ryan M; Rodgers, Jody L; Fang, Cindy C; Billodeaux, Damon R; Reibenspies, Joseph H

2004-09-20

A detailed mechanistic study into the copolymerization of CO2 and cyclohexene oxide utilizing CrIII(salen)X complexes and N-methylimidazole, where H2salen = N,N'-bis(3,5-di-tert-butylsalicylidene)-1,2-ethylenediimine and other salen derivatives and X = Cl or N3, has been conducted. By studying salen ligands with various groups on the diimine backbone, we have observed that bulky groups oriented perpendicular to the salen plane reduce the activity of the catalyst significantly, while such groups oriented parallel to the salen plane do not retard copolymer formation. This is not surprising in that the mechanism for asymmetric ring opening of epoxides was found to occur in a bimetallic fashion, whereas these perpendicularly oriented groups along with the tert-butyl groups on the phenolate rings produce considerable steric requirements for the two metal centers to communicate and thus initiate the copolymerization process. It was also observed that altering the substituents on the phenolate rings of the salen ligand had a 2-fold effect, controlling both catalyst solubility as well as electron density around the metal center, producing significant effects on the rate of copolymer formation. This and other data discussed herein have led us to propose a more detailed mechanistic delineation, wherein the rate of copolymerization is dictated by two separate equilibria. The first equilibrium involves the initial second-order epoxide ring opening and is inhibited by excess amounts of cocatalyst. The second equilibrium involves the propagation step and is enhanced by excess cocatalyst. This gives the [cocatalyst] both a positive and negative effect on the overall rate of copolymerization. Copyright 2004 American Chemical Society

Fe(2+) substrate transport through ferritin protein cage ion channels influences enzyme activity and biomineralization.

PubMed

Behera, Rabindra K; Torres, Rodrigo; Tosha, Takehiko; Bradley, Justin M; Goulding, Celia W; Theil, Elizabeth C

2015-09-01

Ferritins, complex protein nanocages, form internal iron-oxy minerals (Fe2O3·H2O), by moving cytoplasmic Fe(2+) through intracage ion channels to cage-embedded enzyme (2Fe(2+)/O2 oxidoreductase) sites where ferritin biomineralization is initiated. The products of ferritin enzyme activity are diferric oxy complexes that are mineral precursors. Conserved, carboxylate amino acid side chains of D127 from each of three cage subunits project into ferritin ion channels near the interior ion channel exits and, thus, could direct Fe(2+) movement to the internal enzyme sites. Ferritin D127E was designed and analyzed to probe properties of ion channel size and carboxylate crowding near the internal ion channel opening. Glu side chains are chemically equivalent to, but longer by one -CH2 than Asp, side chains. Ferritin D127E assembled into normal protein cages, but diferric peroxo formation (enzyme activity) was not observed, when measured at 650 nm (DFP λ max). The caged biomineral formation, measured at 350 nm in the middle of the broad, nonspecific Fe(3+)-O absorption band, was slower. Structural differences (protein X-ray crystallography), between ion channels in wild type and ferritin D127E, which correlate with the inhibition of ferritin D127E enzyme activity include: (1) narrower interior ion channel openings/pores; (2) increased numbers of ion channel protein-metal binding sites, and (3) a change in ion channel electrostatics due to carboxylate crowding. The contributions of ion channel size and structure to ferritin activity reflect metal ion transport in ion channels are precisely regulated both in ferritin protein nanocages and membranes of living cells.

Fe2+ Substrate Transport through Ferritin Protein Cage Ion Channels Influences Enzyme Activity and Biomineralization

PubMed Central

Behera, Rabindra K.; Torres, Rodrigo; Tosha, Takehiko; Bradley, Justin M.; Goulding, Celia W.; Theil, Elizabeth C.

2015-01-01

Ferritins, complex protein nanocages, form internal iron-oxy minerals (Fe2O3.H2O), by moving cytoplasmic Fe2+ through intracage ion channels to cage-embedded enzyme (2Fe2+/O2 oxidoreductase) sites where ferritin biomineralization is initiated. The products of ferritin enzyme activity are diferric oxy complexes that are mineral precursors. Conserved, carboxylate amino acid side chains of D127 from each of three cage subunits project into ferritin ion channels near the interior ion channel exits and, thus, could direct Fe2+ movement to the internal enzyme sites. Ferritin D127E was designed and analyzed to probe properties of ion channel size and carboxylate crowding near the internal ion channel opening. Glu side chains are chemically equivalent to, but longer by one – CH2 than Asp, side chains. Ferritin D127E assembled into normal protein cages, but diferric peroxo formation (enzyme activity) was not observed, when measured at 650nm (DFP λmax). The caged biomineral formation, measured at 350 nm in the middle of the broad, nonspecific Fe3+-O absorption band, was slower. Structural differences (protein X-ray crystallography), between ion channels in wild type and ferritin D127E, which correlate with the inhibition of ferritin D127E enzyme activity include: 1. narrower interior ion channel openings/pores, 2. increased numbers of ion channel protein-metal binding sites, and 3. a change in ion channel electrostatics due to carboxylate crowding. The contributions of ion channel size and structure to ferritin activity reflect metal ion transport in ion channels are precisely regulated both in ferritin protein nanocages and membranes of living cells. PMID:26202907

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Hang; Ha, Emmeline; Donaldson, Robert P.

Native electrospray ionization (ESI) mass spectrometry (MS) is often used to monitor noncovalent complex formation between peptides and ligands. The relatively low throughput of this technique, however, is not compatible with extensive screening. Laser ablation electrospray ionization (LAESI) MS combined with ion mobility separation (IMS) can analyze complex formation and provide conformation information within a matter of seconds. Islet amyloid polypeptide (IAPP) or amylin, a 37-amino acid residue peptide, is produced in pancreatic beta-cells through proteolytic cleavage of its prohormone. Both amylin and its precursor can aggregate and produce toxic oligomers and fibrils leading to cell death in the pancreasmore » that can eventually contribute to the development of type 2 diabetes mellitus. The inhibitory effect of the copper(II) ion on amylin aggregation has been recently discovered, but details of the interaction remain unknown. Finding other more physiologically tolerated approaches requires large scale screening of potential inhibitors. In this paper, we demonstrate that LAESI-IMS-MS can reveal the binding stoichiometry, copper oxidation state, and the dissociation constant of human amylin–copper(II) complex. The conformations of hIAPP in the presence of copper(II) ions were also analyzed by IMS, and preferential association between the β-hairpin amylin monomer and the metal ion was found. The copper(II) ion exhibited strong association with the —HSSNN– residues of the amylin. In the absence of copper(II), amylin dimers were detected with collision cross sections consistent with monomers of β-hairpin conformation. When copper(II) was present in the solution, no dimers were detected. Thus, the copper(II) ions disrupt the association pathway to the formation of β-sheet rich amylin fibrils. Using LAESI-IMS-MS for the assessment of amylin–copper(II) interactions demonstrates the utility of this technique for the high-throughput screening of potential inhibitors of amylin oligomerization and fibril formation. Finally and more generally, this rapid technique opens the door for high-throughput screening of potential inhibitors of amyloid protein aggregation.« less

Thermally promoted evolution of open-volume defects and Cu precipitates in the deformed FeCu alloys

NASA Astrophysics Data System (ADS)

Jin, Shuoxue; Cao, Xingzhong; Cheng, Guodong; Lian, Xiangyu; Zhu, Te; Zhang, Peng; Yu, Runsheng; Wang, Baoyi

2018-04-01

We have studied the effect of isothermal annealing on the evolution of the open-volume defect and the Cu precipitate in deformed Fe0.15Cu, Fe0.3Cu and Fe0.6Cu alloys. Using the coincidence Doppler broadening, positron annihilation lifetime and the S-W couples, the evolution of local electronic circumstance around the annihilation sites, open-volume defects and interaction between open-volume defects and Cu precipitates were measured as a function of the isothermal annealing temperatures. Cold rolling deformation induced an obvious increment in S parameters due to the formation of open-volume defects. Annealing not only resulted in gradual recovery of open-volume defects and Cu thermal precipitation, but also promoted the combination and interaction between defects and Cu precipitates. The interaction between open-volume defects and Cu precipitates was revealed clearly by the view point of S-W relationship. The S-W interaction for the different CumVn complexes was also calculated theoretically by MIKA-Doppler, which supports our experimental observations qualitatively. The results indicate that open-volume defects were formed first after cold rolling, followed by the Cu precipitation and recovery of open-volume defects, Cu precipitates recovered at the end. It is interesting that the trajectory of (S, W) points with increasing annealing temperature formed a similar closed "Parallelogram" shape. It is benefit for revealing the behavior of Cu thermal precipitation and their evolution in various Cu-bearing steels under thermal treatment. In addition, we also investigated the Cu content effect on the Cu precipitation in FeCu alloys, and the Cu precipitate phenomenon was enhanced in higher Cu content alloys.

Effectively incorporating selected multimedia content into medical publications

PubMed Central

2011-01-01

Until fairly recently, medical publications have been handicapped by being restricted to non-electronic formats, effectively preventing the dissemination of complex audiovisual and three-dimensional data. However, authors and readers could significantly profit from advances in electronic publishing that permit the inclusion of multimedia content directly into an article. For the first time, the de facto gold standard for scientific publishing, the portable document format (PDF), is used here as a platform to embed a video and an audio sequence of patient data into a publication. Fully interactive three-dimensional models of a face and a schematic representation of a human brain are also part of this publication. We discuss the potential of this approach and its impact on the communication of scientific medical data, particularly with regard to electronic and open access publications. Finally, we emphasise how medical teaching can benefit from this new tool and comment on the future of medical publishing. PMID:21329532

Effectively incorporating selected multimedia content into medical publications.

PubMed

Ziegler, Alexander; Mietchen, Daniel; Faber, Cornelius; von Hausen, Wolfram; Schöbel, Christoph; Sellerer, Markus; Ziegler, Andreas

2011-02-17

Until fairly recently, medical publications have been handicapped by being restricted to non-electronic formats, effectively preventing the dissemination of complex audiovisual and three-dimensional data. However, authors and readers could significantly profit from advances in electronic publishing that permit the inclusion of multimedia content directly into an article. For the first time, the de facto gold standard for scientific publishing, the portable document format (PDF), is used here as a platform to embed a video and an audio sequence of patient data into a publication. Fully interactive three-dimensional models of a face and a schematic representation of a human brain are also part of this publication. We discuss the potential of this approach and its impact on the communication of scientific medical data, particularly with regard to electronic and open access publications. Finally, we emphasise how medical teaching can benefit from this new tool and comment on the future of medical publishing.

Lactate Dehydrogenase Undergoes a Substantial Structural Change to Bind its Substrate

PubMed Central

Qiu, Linlin; Gulotta, Miriam; Callender, Robert

2007-01-01

Employing temperature-jump relaxation spectroscopy, we investigate the kinetics and thermodynamics of the formation of a very early ternary binding intermediate formed when lactate dehydrogenase (LDH) binds a substrate mimic on its way to forming the productive LDH/NADH·substrate Michaelis complex. Temperature-jump scans show two distinct submillisecond processes are involved in the formation of this ternary binding intermediate, called the encounter complex here. The on-rate of the formation of the encounter complex from LDH/NADH with oxamate (a substrate mimic) is determined as a function of temperature and in the presence of small concentrations of a protein destabilizer (urea) and protein stabilizer (TMAO). It shows a strong temperature dependence with inverse Arrhenius behavior and a temperature-dependent enthalpy (heat capacity of 610 ± 84 cal/Mol K), is slowed in the presence of TMAO and speeded up in the presence of urea. These results suggest that LDH/NADH occupies a range of conformations, some competent to bind substrate (open structure; a minority population) and others noncompetent (closed), in fast equilibrium with each other in accord with a select fit model of binding. From the thermodynamic results, the two species differ in the rearrangement of low energy hydrogen bonds as would arise from changes in internal hydrogen bonding and/or increases in the solvation of the protein structure. The binding-competent species can bind ligand at or very near diffusion-limited speeds, suggesting that the binding pocket is substantially exposed to solvent in these species. This would be in contrast to the putative closed structure where the binding pocket resides deep within the protein interior. PMID:17483169

Lifting DELLA Repression of Arabidopsis Seed Germination by Nonproteolytic Gibberellin Signaling1[C][W][OPEN

PubMed Central

Ariizumi, Tohru; Hauvermale, Amber L.; Nelson, Sven K.; Hanada, Atsushi; Yamaguchi, Shinjiro; Steber, Camille M.

2013-01-01

DELLA repression of Arabidopsis (Arabidopsis thaliana) seed germination can be lifted either through DELLA proteolysis by the ubiquitin-proteasome pathway or through proteolysis-independent gibberellin (GA) hormone signaling. GA binding to the GIBBERELLIN-INSENSITIVE DWARF1 (GID1) GA receptors stimulates GID1-GA-DELLA complex formation, which in turn triggers DELLA protein ubiquitination and proteolysis via the SCFSLY1 E3 ubiquitin ligase and 26S proteasome. Although DELLA cannot be destroyed in the sleepy1-2 (sly1-2) F-box mutant, long dry after-ripening and GID1 overexpression can relieve the strong sly1-2 seed dormancy phenotype. It appears that sly1-2 seed dormancy results from abscisic acid (ABA) signaling downstream of DELLA, since dormant sly1-2 seeds accumulate high levels of ABA hormone and loss of ABA sensitivity rescues sly1-2 seed germination. DELLA positively regulates the expression of XERICO, an inducer of ABA biosynthesis. GID1b overexpression rescues sly1-2 germination through proteolysis-independent DELLA down-regulation associated with increased expression of GA-inducible genes and decreased ABA accumulation, apparently as a result of decreased XERICO messenger RNA levels. Higher levels of GID1 overexpression are associated with more efficient sly1 germination and increased GID1-GA-DELLA complex formation, suggesting that GID1 down-regulates DELLA through protein binding. After-ripening results in increased GA accumulation and GID1a-dependent GA signaling, suggesting that after-ripening triggers GA-stimulated GID1-GA-DELLA protein complex formation, which in turn blocks DELLA transcriptional activation of the XERICO inhibitor of seed germination. PMID:23818171

Mapping HL7 CDA R2 Formatted Mass Screening Data to OpenEHR Archetypes.

PubMed

Kobayashi, Shinji; Kume, Naoto; Yoshihara, Hiroyuki

2017-01-01

Mass screening of adults was performed to manage employee healthcare. The screening service defined the data collection format as HL7 Clinical Document Architecture (CDA) R2. To capture mass screening data for nationwide electronic health records (her), we programmed a model within the CDA format and mapped the data items to the ISO13606/openEHR archetype for semantic interoperabiilty.

MMTF-An efficient file format for the transmission, visualization, and analysis of macromolecular structures.

PubMed

Bradley, Anthony R; Rose, Alexander S; Pavelka, Antonín; Valasatava, Yana; Duarte, Jose M; Prlić, Andreas; Rose, Peter W

2017-06-01

Recent advances in experimental techniques have led to a rapid growth in complexity, size, and number of macromolecular structures that are made available through the Protein Data Bank. This creates a challenge for macromolecular visualization and analysis. Macromolecular structure files, such as PDB or PDBx/mmCIF files can be slow to transfer, parse, and hard to incorporate into third-party software tools. Here, we present a new binary and compressed data representation, the MacroMolecular Transmission Format, MMTF, as well as software implementations in several languages that have been developed around it, which address these issues. We describe the new format and its APIs and demonstrate that it is several times faster to parse, and about a quarter of the file size of the current standard format, PDBx/mmCIF. As a consequence of the new data representation, it is now possible to visualize structures with millions of atoms in a web browser, keep the whole PDB archive in memory or parse it within few minutes on average computers, which opens up a new way of thinking how to design and implement efficient algorithms in structural bioinformatics. The PDB archive is available in MMTF file format through web services and data that are updated on a weekly basis.

Ordovician of the Sauk megasequence in the Ozark region of northern Arkansas and parts of Missouri and adjacent states: Chapter 11

USGS Publications Warehouse

Ethington, Raymond L.; Repetski, John E.; Derby, James R.

2012-01-01

The oldest formation that crops out in the region is the Jefferson City Dolomite, which may be present in outcrops along incised river valleys near the Missouri-Arkansas border. Rare fossil gastropods, bivalves, brachiopods, conodonts, and trilobites permit correlation of the Cotter through Powell Dolomites with Ibexian strata elsewhere in Laurentia. Conodonts in the Black Rock Limestone Member of the Smithville Formation and the upper part of the Powell Dolomite confirm regional relationships that have been suggested for these units; those of the Black Rock Limestone Member are consistent with deposition under more open marine conditions than existed when older and younger units were forming. Brachiopods and conodonts from the overlying Everton Formation assist in interpreting complex facies within that formation and its correlation to equivalent rocks elsewhere. The youngest conodonts in the Everton Formation provide an age limit for the Sauk-Tippecanoe unconformity near the southern extremity of the great American carbonate bank. The correlation to coeval strata in the Ouachita Mountains of central Arkansas and in the Arbuckle Mountains of Oklahoma and to rocks penetrated in wells drilled in the Reelfoot rift basin has been improved greatly in recent years by integration of biostratigraphic data with lithologic information.

MMTF—An efficient file format for the transmission, visualization, and analysis of macromolecular structures

PubMed Central

Pavelka, Antonín; Valasatava, Yana; Prlić, Andreas

2017-01-01

Recent advances in experimental techniques have led to a rapid growth in complexity, size, and number of macromolecular structures that are made available through the Protein Data Bank. This creates a challenge for macromolecular visualization and analysis. Macromolecular structure files, such as PDB or PDBx/mmCIF files can be slow to transfer, parse, and hard to incorporate into third-party software tools. Here, we present a new binary and compressed data representation, the MacroMolecular Transmission Format, MMTF, as well as software implementations in several languages that have been developed around it, which address these issues. We describe the new format and its APIs and demonstrate that it is several times faster to parse, and about a quarter of the file size of the current standard format, PDBx/mmCIF. As a consequence of the new data representation, it is now possible to visualize structures with millions of atoms in a web browser, keep the whole PDB archive in memory or parse it within few minutes on average computers, which opens up a new way of thinking how to design and implement efficient algorithms in structural bioinformatics. The PDB archive is available in MMTF file format through web services and data that are updated on a weekly basis. PMID:28574982

Southern Ocean Open Ocean Polynyas in Observations and from a Low- and a High-Resolution Fully-Coupled Earth System Model Simulation

NASA Astrophysics Data System (ADS)

Veneziani, C.; Kurtakoti, P. K.; Weijer, W.; Stoessel, A.

2016-12-01

In contrast to their better known coastal counterpart, open ocean polynyas (OOPs) form through complex driving mechanisms, involving pre-conditioning of the water column, external forcing and internal ocean dynamics, and are therefore much more elusive and less predictable than coastal polynyas. Yet, their impact on bottom water formation and the Meridional Overturning Circulation could prove substantial. Here, we characterize the formation of Southern Ocean OOPs by analyzing the full satellite NASA microwave imager and radiometer (SSMI/SMMR) data record from 1972 to present day. We repeat the same analysis within the low-resolution (LR) and high-resolution (HR) fully-coupled Earth System Model simulations that are part of the Accelerated Climate Model for Energy (ACME) v0 baseline experiments. The focus is on two OOPs that are more consistently seen in observations: the Maud Rise and the Weddell Sea polynyas. Results show that the LR simulation is unable to reproduce any OOP over the 195 years of its duration, while both Maud Rise and Weddell Sea polynyas are seen in the HR simulation, with extents similar to observations'. We explore possible mechanisms that would explain the asymmetric behavior, including topographic processes, eddy shedding events, and different water column stratification between the two simulations.

Integration of DICOM and openEHR standards

NASA Astrophysics Data System (ADS)

Wang, Ying; Yao, Zhihong; Liu, Lei

2011-03-01

The standard format for medical imaging storage and transmission is DICOM. openEHR is an open standard specification in health informatics that describes the management and storage, retrieval and exchange of health data in electronic health records. Considering that the integration of DICOM and openEHR is beneficial to information sharing, on the basis of XML-based DICOM format, we developed a method of creating a DICOM Imaging Archetype in openEHR to enable the integration of DICOM and openEHR. Each DICOM file contains abundant imaging information. However, because reading a DICOM involves looking up the DICOM Data Dictionary, the readability of a DICOM file has been limited. openEHR has innovatively adopted two level modeling method, making clinical information divided into lower level, the information model, and upper level, archetypes and templates. But one critical challenge posed to the development of openEHR is the information sharing problem, especially in imaging information sharing. For example, some important imaging information cannot be displayed in an openEHR file. In this paper, to enhance the readability of a DICOM file and semantic interoperability of an openEHR file, we developed a method of mapping a DICOM file to an openEHR file by adopting the form of archetype defined in openEHR. Because an archetype has a tree structure, after mapping a DICOM file to an openEHR file, the converted information is structuralized in conformance with openEHR format. This method enables the integration of DICOM and openEHR and data exchange without losing imaging information between two standards.

Insertion of Ag atoms into layered MoO{sub 3} via a template route

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shao, Ke, E-mail: shaoke@szu.edu.cn; Wang, Hao

2012-11-15

Graphical abstract: PVP–Ag{sup +} complex self-assembled with inorganic (Mo{sub x}O{sub y}){sub ∞}{sup n−} chains into a layered hybrid, in which the PVP–Ag complex was intercalated between the (Mo{sub x}O{sub y}){sub ∞}{sup n−} layers. Calcinations of this hybrid at 500 °C lead to formation of Ag/MoO{sub 3} nanohybrid. By this method we have successfully inserted Ag atoms into the semiconductor MoO{sub 3} lattice. Display Omitted Highlights: ► We fabricated a PVP–Ag/polyoxomolybdate layered hybrid via in situ self-assembly. ► The PVP–Ag complex has been inserted between the molybdenum oxide layers. ► This layered hybrid transformed into Ag/MoO{sub 3} nanocomposite after calcinations. ►more » HR-TEM images show that Ag atoms of about 1 nm have been inserted in the MoO{sub 3} layers. -- Abstract: We report insertion of Ag atoms into layered MoO{sub 3} via an in situ template route. PVP–Ag{sup +} complex self-assembled with inorganic (Mo{sub x}O{sub y}){sub ∞}{sup n−} chains into a layered hybrid, in which the PVP–Ag complex was intercalated between the (Mo{sub x}O{sub y}){sub ∞}{sup n−} layers. Calcinations of this hybrid at 500 °C lead to formation of Ag/MoO{sub 3} hybrid, in which Ag nanoparticles of about 1 nm have been inserted between the MoO{sub 3} layers. By this method pillared MoO{sub 3} has been obtained very easily. We believe that this research opens new routes to fabricate novel intercalation compounds and metal/semiconductor nanohybrids via an efficient and green route.« less

Structural Insight into Nucleoprotein Conformation Change Chaperoned by VP35 Peptide in Marburg Virus.

PubMed

Liu, Baocheng; Dong, Shishang; Li, Guobang; Wang, Wenming; Liu, Xiang; Wang, Yantong; Yang, Cheng; Rao, Zihe; Guo, Yu

2017-08-15

Marburg virus (MARV) encodes a nucleoprotein (NP) to encapsidate its genome by oligomerization and form a ribonucleoprotein complex (RNP). According to previous investigation on nonsegmented negative-sense RNA viruses (nsNSV), the newly synthesized NPs must be prevented from indiscriminately binding to noncognate RNAs. During the viral RNA synthesis process, the RNPs undergo a transition from an RNA-bound form to a template-free form, to open access for the interaction between the viral polymerase and the RNA template. In filoviruses, this transition is regulated by VP35 peptide and other viral components. To further understand the dynamic process of filovirus RNP formation, we report here the structure of MARV NP core , both in the apo form and in the VP35 peptide-chaperoned form. These structures reveal a typical bilobed structure, with a positive-charged RNA binding groove between two lobes. In the apo form, the MARV NP exists in an interesting hexameric state formed by the hydrophobic interaction within the long helix of the NP core C-terminal region, which shows high structural flexibility among filoviruses and may imply critical function during RNP formation. Moreover, the VP35 peptide-chaperoned NP core remains in a monomeric state and completely loses its affinity for single-stranded RNA (ssRNA). The structural comparison reveals that the RNA binding groove undergoes a transition from closed state to open state, chaperoned by VP35 peptide, thus preventing the interaction for viral RNA. Our investigation provides considerable structural insight into the filovirus RNP working mechanism and may support the development of antiviral therapies targeting the RNP formation of filovirus. IMPORTANCE Marburg virus is one of the most dangerous viruses, with high morbidity and mortality. A recent outbreak in Angola in 2005 caused the deaths of 272 persons. NP is one of the most essential proteins, as it encapsidates and protects the whole virus genome simultaneously with self-assembly oligomerization. Here we report the structures of MARV NP core in two different forms. In the MARV NP apo form, we identify an interesting hexamer formed by hydrophobic interaction within a long helix, which is highly conserved and flexible among filoviruses and may indicate its critical function during the virus RNP formation. Moreover, the structural comparison with the NP-VP35 peptide complex reveals a structural transition chaperoned by VP35, in which the RNA binding groove undergoes a transition from closed state to open state. Finally, we discussed the high conservation and critical role of the VP35 binding pocket and its potential use for therapeutic development. Copyright © 2017 American Society for Microbiology.

Development of Web GIS for complex processing and visualization of climate geospatial datasets as an integral part of dedicated Virtual Research Environment

NASA Astrophysics Data System (ADS)

Gordov, Evgeny; Okladnikov, Igor; Titov, Alexander

2017-04-01

For comprehensive usage of large geospatial meteorological and climate datasets it is necessary to create a distributed software infrastructure based on the spatial data infrastructure (SDI) approach. Currently, it is generally accepted that the development of client applications as integrated elements of such infrastructure should be based on the usage of modern web and GIS technologies. The paper describes the Web GIS for complex processing and visualization of geospatial (mainly in NetCDF and PostGIS formats) datasets as an integral part of the dedicated Virtual Research Environment for comprehensive study of ongoing and possible future climate change, and analysis of their implications, providing full information and computing support for the study of economic, political and social consequences of global climate change at the global and regional levels. The Web GIS consists of two basic software parts: 1. Server-side part representing PHP applications of the SDI geoportal and realizing the functionality of interaction with computational core backend, WMS/WFS/WPS cartographical services, as well as implementing an open API for browser-based client software. Being the secondary one, this part provides a limited set of procedures accessible via standard HTTP interface. 2. Front-end part representing Web GIS client developed according to a "single page application" technology based on JavaScript libraries OpenLayers (http://openlayers.org/), ExtJS (https://www.sencha.com/products/extjs), GeoExt (http://geoext.org/). It implements application business logic and provides intuitive user interface similar to the interface of such popular desktop GIS applications, as uDIG, QuantumGIS etc. Boundless/OpenGeo architecture was used as a basis for Web-GIS client development. According to general INSPIRE requirements to data visualization Web GIS provides such standard functionality as data overview, image navigation, scrolling, scaling and graphical overlay, displaying map legends and corresponding metadata information. The specialized Web GIS client contains three basic tires: • Tier of NetCDF metadata in JSON format • Middleware tier of JavaScript objects implementing methods to work with: o NetCDF metadata o XML file of selected calculations configuration (XML task) o WMS/WFS/WPS cartographical services • Graphical user interface tier representing JavaScript objects realizing general application business logic Web-GIS developed provides computational processing services launching to support solving tasks in the area of environmental monitoring, as well as presenting calculation results in the form of WMS/WFS cartographical layers in raster (PNG, JPG, GeoTIFF), vector (KML, GML, Shape), and binary (NetCDF) formats. It has shown its effectiveness in the process of solving real climate change research problems and disseminating investigation results in cartographical formats. The work is supported by the Russian Science Foundation grant No 16-19-10257.

ASDF: A New Adaptable Data Format for Seismology Suitable for Large-Scale Workflows

NASA Astrophysics Data System (ADS)

Krischer, L.; Smith, J. A.; Spinuso, A.; Tromp, J.

2014-12-01

Increases in the amounts of available data as well as computational power opens the possibility to tackle ever larger and more complex problems. This comes with a slew of new problems, two of which are the need for a more efficient use of available resources and a sensible organization and storage of the data. Both need to be satisfied in order to properly scale a problem and both are frequent bottlenecks in large seismic inversions using ambient noise or more traditional techniques.We present recent developments and ideas regarding a new data format, named ASDF (Adaptable Seismic Data Format), for all branches of seismology aiding with the aforementioned problems. The key idea is to store all information necessary to fully understand a set of data in a single file. This enables the construction of self-explaining and exchangeable data sets facilitating collaboration on large-scale problems. We incorporate the existing metadata standards FDSN StationXML and QuakeML together with waveform and auxiliary data into a common container based on the HDF5 standard. A further critical component of the format is the storage of provenance information as an extension of W3C PROV, meaning information about the history of the data, assisting with the general problem of reproducibility.Applications of the proposed new format are numerous. In the context of seismic tomography it enables the full description and storage of synthetic waveforms including information about the used model, the solver, the parameters, and other variables that influenced the final waveforms. Furthermore, intermediate products like adjoint sources, cross correlations, and receiver functions can be described and most importantly exchanged with others.Usability and tool support is crucial for any new format to gain acceptance and we additionally present a fully functional implementation of this format based on Python and ObsPy. It offers a convenient way to discover and analyze data sets as well as making it trivial to execute processing functionality on modern high performance machines utilizing parallel I/O even for users not familiar with the details. An open-source development and design model as well as a wiki aim to involve the community.

Life History Traits Reflect Changes in Mediterranean Butterfly Communities Due to Forest Encroachment

PubMed Central

Slancarova, Jana; Bartonova, Alena; Zapletal, Michal; Kotilinek, Milan; Faltynek Fric, Zdenek; Micevski, Nikola; Kati, Vasiliki; Konvicka, Martin

2016-01-01

The biodiversity of the Southern Balkans, part of the Mediterranean global biodiversity hot-spot, is threatened by land use intensification and abandonment, the latter causing forest encroachment of formerly open habitats. We investigated the impact of forest encroachment on butterfly species richness, community species composition and the representation of life history traits by repeated seasonal visits of 150 one-hectare sites in five separate regions in three countries—Greece, Bulgaria, and the Republic of Macedonia (FYROM—the Former Yugoslav Republic of Macedonia)— 10 replicates for each habitat type of grasslands, open formations and scrub forest within each region. Grasslands and open formations sites hosted in average more species and more red-listed species than scrub forest, while no pattern was found for numbers of Mediterranean species. As shown by ordination analyses, each of the three habitat types hosted distinct butterfly communities, with Mediterranean species inclining either towards grasslands or open formations. Analysing the representation of life history traits revealed that successional development from grasslands and open formations towards scrub forest shifts the community composition towards species overwintering in earlier stages, having fewer generations per year, and inhabiting large European or Eurosiberian (e.g. northern) ranges; it decreases the representation of Mediterranean endemics. The loss of grasslands and semi-open formations due to forest encroachment thus threatens exactly the species that should be the focus of conservation attention in the Mediterranean region, and innovative conservation actions to prevent ongoing forest encroachment are badly needed. PMID:26999008

Forced folding and complex overburden deformation associated with magmatic intrusion in the Vøring Basin, offshore Norway

NASA Astrophysics Data System (ADS)

Omosanya, Kamaldeen Olakunle; Johansen, Ståle E.; Eruteya, Ovie Emmanuel; Waldmann, Nicolas

2017-06-01

In this study, three-dimensional seismic reflection and borehole data from the Vøring Basin, offshore Norway have been used to characterize a supra-sill related forced fold to understand its evolution and relevance in the context of regional tectonics. Magmatic sills were recognised to be positive high-amplitude anomalies with similar polarity to the seabed reflection. The seismic dataset reveals two groups of sills in the study area comprising interconnected sills beneath the regional forced fold, and those intruded into the overburden. Magmatic sills forming the interconnected sill complex are emplaced at a depth of about 5.5 s TWTT below the modern seafloor. Aspect ratio (length/width), A for the sills ranges from 1.63-6.90. The regional forced fold is interpreted based on its bathymetric and seismic-stratigraphic expression on horizon H7, which is part of the Palaeocene to Eocene Tang Formation. Amplitude of the accommodation fold is about 780 km2. Hydrothermal vent complexes and fluid-flow conduits in the study area develop above the sill edges and on the flanks of the interconnected sill complex extending from the lower part of the Tang Formation to the uppermost section of the Brygge Formation evidencing vertically focussed fluid flow in the study area. The overlying overburden is in turn deformed and structurally compartmentalized through forced folding and Late Cenozoic tectonics. We demonstrate that accommodation folding is formed in response to the emplacement of several interconnected sills during the opening of the Norwegian-Greenland Seas. Sill emplacement in the study area causes uplift of the Cretaceous to Palaeocene depocentre prior to further restructuration during Cenozoic tectonic inversion. Magmatic intrusions documented in this study have wider implications for understanding supra-sill deformations along volcanic margins with well-developed emplaced sills at depth and likewise hydrocarbon prospectivity in the study area.

Topics in Core-Collapse Supernova Theory: The Formation of Black Holes and the Transport of Neutrinos

NASA Astrophysics Data System (ADS)

O'Connor, Evan Patrick

Core-Collapse Supernovae are one of the most complex astrophysical systems in the universe. They deeply entwine aspects of physics and astrophysics that are rarely side by side in nature. To accurately model core-collapse supernovae one must self-consistently combine general relativity, nuclear physics, neutrino physics, and magneto-hydrodynamics in a symmetry-free computational environment. This is a challenging task, as each one of these aspects on its own is an area of great study. We take an open approach in an effort to encourage collaboration in the core-collapse supernovae community. In this thesis, we develop a new open-source general-relativistic spherically-symmetric Eulerian hydrodynamics code for studying stellar collapse, protoneutron star formation, and evolution until black hole formation. GR1D includes support for finite temperature equations of state and an efficient and qualitatively accurate treatment of neutrino leakage. GR1D implements spherically-symmetric rotation, allowing for the study of slowly rotating stellar collapse. GR1D is available at http://www.stellarcollapse.org. We use GR1D to perform an extensive study of black hole formation in failing core-collapse supernovae. Over 100 presupernova models from various sources are used in over 700 total simulations. We systematically explore the dependence of black hole formation on the input physics: initial zero-age main sequence (ZAMS) mass and metallicity, nuclear equation of state, rotation, and stellar mass loss rates. Assuming the core-collapse supernova mechanism fails and a black hole forms, we find that the outcome, for a given equation of state, can be estimated, to first order, by a single parameter, the compactness of the stellar core at bounce. By comparing the protoneutron star structure at the onset of gravitational instability with solutions of the Tolman-Oppenheimer-Volkof equations, we find that thermal pressure support in the outer protoneutron star core is responsible for raising the maximum protoneutron star mass by up to 25% above the cold neutron star value. By artificially increasing neutrino heating, we find the critical neutrino heating efficiency required for exploding a given progenitor structure and connect these findings with ZAMS conditions. This establishes, albeit approximately, for the first time based on actual collapse simulations, the mapping between ZAMS parameters and the outcome of core collapse. We also use GR1D to study proposed progenitors of long-duration gamma-ray bursts. We find that many of the proposed progenitors have core structures similar to garden-variety core-collapse supernovae. These are not expected to form black holes, a key ingredient of the collapsar model of long-duration gamma-ray bursts. The small fraction of proposed progenitors that are compact enough to form black holes have fast rotating iron cores, making them prone to a magneto-rotational explosion and the formation of a protomagnetar rather than a black hole. Finally, we present preliminary work on a fully general-relativistic neutrino transport code and neutrino-interaction library. Following along with the trends explored in our black hole formation study, we look at the dependence of the neutrino observables on the bounce compactness. We find clear relationships that will allow us to extract details of the core structure from the next galactic supernova. Following the open approach of GR1D, the neutrino transport code will be made open-source upon completion. The open-source neutrino-interaction library, NuLib, is already available at http://www.nulib.org.

An Innovative Open Data-driven Approach for Improved Interpretation of Coverage Data at NASA JPL's PO.DAA

NASA Astrophysics Data System (ADS)

McGibbney, L. J.; Armstrong, E. M.

2016-12-01

Figuratively speaking, Scientific Datasets (SD) are shared by data producers in a multitude of shapes, sizes and flavors. Primarily however they exist as machine-independent manifestations supporting the creation, access, and sharing of array-oriented SD that can on occasion be spread across multiple files. Within the Earth Sciences, the most notable general examples include the HDF family, NetCDF, etc. with other formats such as GRIB being used pervasively within specific domains such as the Oceanographic, Atmospheric and Meteorological sciences. Such file formats contain Coverage Data e.g. a digital representation of some spatio-temporal phenomenon. A challenge for large data producers such as NASA and NOAA as well as consumers of coverage datasets (particularly surrounding visualization and interactive use within web clients) is that this is still not a straight-forward issue due to size, serialization and inherent complexity. Additionally existing data formats are either unsuitable for the Web (like netCDF files) or hard to interpret independently due to missing standard structures and metadata (e.g. the OPeNDAP protocol). Therefore alternative, Web friendly manifestations of such datasets are required.CoverageJSON is an emerging data format for publishing coverage data to the web in a web-friendly, way which fits in with the linked data publication paradigm hence lowering the barrier for interpretation by consumers via mobile devices and client applications, etc. as well as data producers who can build next generation Web friendly Web services around datasets. This work will detail how CoverageJSON is being evaluated at NASA JPL's PO.DAAC as an enabling data representation format for publishing SD as Linked Open Data embedded within SD landing pages as well as via semantic data repositories. We are currently evaluating how utilization of CoverageJSON within SD landing pages addresses the long-standing acknowledgement that SD producers are not currently addressing content-based optimization within their SD landing pages for better crawlability by commercial search engines.

Functional Architecture of T7 RNA Polymerase Transcription Complexes

PubMed Central

Nayak, Dhananjaya; Guo, Qing; Sousa, Rui

2007-01-01

Summary T7 RNA polymerase is the best-characterized member of a widespread family of single-subunit RNA polymerases. Crystal structures of T7 RNA polymerase initiation and elongation complexes have provided a wealth of detailed information on RNA polymerase interactions with the promoter and transcription bubble, but the absence of DNA downstream of the melted region of the template in the initiation complex structure, and the absence of DNA upstream of the transcription bubble in the elongation complex structure means that our picture of the functional architecture of T7 RNA polymerase transcription complexes remains incomplete. Here we use the site-specifically tethered chemical nucleases and functional characterization of directed T7 RNAP mutants to both reveal the architecture of the duplex DNA that flanks the transcription bubble in the T7 RNAP initiation and elongation complexes, and to define the function of the interactions made by these duplex elements. We find that downstream duplex interactions made with a cluster of lysines (K711/K713/K714) are present during both elongation and initiation where they contribute to stabilizing a bend in the downstream DNA that is important for promoter opening. The upstream DNA in the elongation complex is also found to be sharply bent at the upstream edge of the transcription bubble, thereby allowing formation of upstream duplex:polymerase interactions that contribute to elongation complex stability. PMID:17580086

Three-component entanglements consisting of three crescent-shaped bidentate ligands coordinated to an octahedral metal centre.

PubMed

Durola, Fabien; Russo, Luca; Sauvage, Jean-Pierre; Rissanen, Kari; Wenger, Oliver S

2007-01-01

3,3'-biisoquinoline ligands (biiq) L, bearing aromatic substituents on their 8 and 8' positions, have been used to generate interwoven systems consisting of three crescent-shaped ligands disposed around an octahedral metal centre. Mono-ligand complexes of the type [ReL(CO)3py]+ (py: pyridine) have also been prepared, leading to sterically non-hindering complexes in spite of the endotopic nature of the chelate used. The three-component entanglements have been prepared by using either FeII or RuII as gathering metal centre. The synthetic procedure is simple and efficient, affording fully characterised complexes as their PF6 or SbCl6 salts. X-ray crystallography clearly shows that the crescent-shaped ligands do not repel each other in the tris-chelate complexes. In an analogous way, the ReI complexes show open structures with no steric repulsion between the L ligand and the ancillary CO or py groups. The FeL3 or RuL3 compounds are very unusual in the sense that, contrary to all the other tris-bidentate chelate complexes made till now, the three organic components are tangled up, in a situation which will be very favourable to the formation of new non trivial topologies of the catenane type.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lehe, Remi

Many simulation software produce data in the form of a set of field values or of a set of particle positions. (one such example is that of particle-in-cell codes, which produce data on the electromagnetic fields that they simulate.) However, each particular software uses its own particular format and layout, for the output data. This makes it difficult to compare the results of different simulation software, or to have a common visualization tool for these results. However, a standardized layout for fields and particles has recently been developed: the openPMD format ( HYPERLINK "http://www.openpmd.org/"www.openpmd.org) This format is open- source, andmore » specifies a standard way in which field data and particle data should be written. The openPMD format is already implemented in the particle-in-cell code Warp (developed at LBL) and in PIConGPU (developed at HZDR, Germany). In this context, the proposed software (openPMD-viewer) is a Python package, which allows to access and visualize any data which has been formatted according to the openPMD standard. This package contains two main components: - a Python API, which allows to read and extract the data from a openPMD file, so as to be able to work with it within the Python environment. (e.g. plot the data and reprocess it with particular Python functions) - a graphical interface, which works with the ipython notebook, and allows to quickly visualize the data and browse through a set of openPMD files. The proposed software will be typically used when analyzing the results of numerical simulations. It will be useful to quickly extract scientific meaning from a set of numerical data.« less

Podocyte cytoskeleton is connected to the integral membrane protein podocalyxin through Na+/H+-exchanger regulatory factor 2 and ezrin.

PubMed

Takeda, Tetsuro

2003-12-01

During development, glomerular visceral epithelial cells, or podocytes, undergo extensive morphologic changes necessary for the creation of the glomerular filter. These changes include formation of interdigitating foot processes, replacement of tight junctions with slit diaphragms, and the concomitant opening of filtration slits. It was postulated previously and confirmed recently that podocalyxin, a sialomucin, plays a major role in keeping the urinary space open by virtue of the physicochemical properties of its highly negatively charged ectodomain. By a cell aggregation assay, the expression level of podocalyxin correlated closely with the anti-adhesion effect. Treatment of the cells with sialidase reversed the inhibitory effect of podocalyxin, indicating that sialic acid residue is required for inhibition of cell adhesion. In addition to its ectodomain, the highly conserved cytoplasmic tail of podocalyxin may contribute to the unique organization of podocytes. By immunocytochemistry, it was shown that two cytosolic adaptor proteins, Na(+)/H(+)-exchanger regulatory factor 2 (NHERF2) and ezrin, colocalize with podocalyxin along the apical plasma membrane of podocytes, where they form a co-immunoprecipitable complex. Moreover, the podocalyxin/NHERF2 /ezrin complex interacts with the actin cytoskeleton, and this interaction is disrupted in pathologic conditions associated with changes in the foot processes, indicating its importance in maintaining the unique organization of this epithelium. Further studies will be needed to identify the signaling molecules responsible for the regulation of this complex in podocyte damage.

Hierarchical Testing with Automated Document Generation for Amanzi, ASCEM's Subsurface Flow and Reactive Transport Simulator

NASA Astrophysics Data System (ADS)

Moulton, J. D.; Steefel, C. I.; Yabusaki, S.; Castleton, K.; Scheibe, T. D.; Keating, E. H.; Freedman, V. L.

2013-12-01

The Advanced Simulation Capabililty for Environmental Management (ASCEM) program is developing an approach and open-source tool suite for standardized risk and performance assessments at legacy nuclear waste sites. These assessments use a graded and iterative approach, beginning with simplified highly abstracted models, and adding geometric and geologic complexity as understanding is gained. To build confidence in this assessment capability, extensive testing of the underlying tools is needed. Since the tools themselves, such as the subsurface flow and reactive-transport simulator, Amanzi, are under active development, testing must be both hierarchical and highly automated. In this presentation we show how we have met these requirements, by leveraging the python-based open-source documentation system called Sphinx with several other open-source tools. Sphinx builds on the reStructured text tool docutils, with important extensions that include high-quality formatting of equations, and integrated plotting through matplotlib. This allows the documentation, as well as the input files for tests, benchmark and tutorial problems, to be maintained with the source code under a version control system. In addition, it enables developers to build documentation in several different formats (e.g., html and pdf) from a single source. We will highlight these features, and discuss important benefits of this approach for Amanzi. In addition, we'll show that some of ASCEM's other tools, such as the sampling provided by the Uncertainty Quantification toolset, are naturally leveraged to enable more comprehensive testing. Finally, we will highlight the integration of this hiearchical testing and documentation framework with our build system and tools (CMake, CTest, and CDash).

The Future of ECHO: Evaluating Open Source Possibilities

NASA Astrophysics Data System (ADS)

Pilone, D.; Gilman, J.; Baynes, K.; Mitchell, A. E.

2012-12-01

NASA's Earth Observing System ClearingHOuse (ECHO) is a format agnostic metadata repository supporting over 3000 collections and 100M science granules. ECHO exposes FTP and RESTful Data Ingest APIs in addition to both SOAP and RESTful search and order capabilities. Built on top of ECHO is a human facing search and order web application named Reverb. ECHO processes hundreds of orders, tens of thousands of searches, and 1-2M ingest actions each week. As ECHO's holdings, metadata format support, and visibility have increased, the ECHO team has received requests by non-NASA entities for copies of ECHO that can be run locally against their data holdings. ESDIS and the ECHO Team have begun investigations into various deployment and Open Sourcing models that can balance the real constraints faced by the ECHO project with the benefits of providing ECHO capabilities to a broader set of users and providers. This talk will discuss several release and Open Source models being investigated by the ECHO team along with the impacts those models are expected to have on the project. We discuss: - Addressing complex deployment or setup issues for potential users - Models of vetting code contributions - Balancing external (public) user requests versus our primary partners - Preparing project code for public release, including navigating licensing issues related to leveraged libraries - Dealing with non-free project dependencies such as commercial databases - Dealing with sensitive aspects of project code such as database passwords, authentication approaches, security through obscurity, etc. - Ongoing support for the released code including increased testing demands, bug fixes, security fixes, and new features.

Understanding the Reaction Chemistry of 2,2':5',2''-Terthiophene Films with Vapor-Deposited Ag, Al, and Ca

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sang, Lingzi; Matz, Dallas L.; Pemberton, Jeanne E.

The reaction chemistry of vapor-deposited 2,2':5',2''-terthiophene (α-3T) solid-state thin films with postdeposited Ag, Al, and Ca is investigated in ultrahigh vacuum using Raman spectroscopy. Vapor-deposited Ag forms nanoparticles on these films and induces considerable surface enhanced Raman scattering (SERS) along with a change in molecular symmetry of adjacent α-3T and formation of Ag–S bonds; no other reaction chemistry is observed. Vapor-deposited Al and Ca undergo chemical reaction with α-3T initiated by metal-to-α-3T electron transfer. For Al, the resulting product is predominantly amorphous carbon through initial radical formation and subsequent decomposition reactions. For Ca, the spectral evidence suggests two pathways: onemore » leading to α-3T polymerization and the other resulting in thiophene ring opening, both initiated by radical formation through Ca-to-α-3T electron transfer. These interfacial reactions reflect the complex chemistry that can occur between low work function metals and thiophene-based oligomers. This reactivity is strongly correlated with metal work function.« less

Understanding the Reaction Chemistry of 2,2':5',2"-Terthiophene Films with Vapor-Deposited Ag, Al, and Ca

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sang, Lingzi; Matz, Dallas L.; Pemberton, Jeanne E.

The reaction chemistry of vapor-deposited 2,2':5',2''-terthiophene (α-3T) solid-state thin films with postdeposited Ag, Al, and Ca is investigated in ultrahigh vacuum using Raman spectroscopy. Vapor-deposited Ag forms nanoparticles on these films and induces considerable surface enhanced Raman scattering (SERS) along with a change in molecular symmetry of adjacent α-3T and formation of Ag–S bonds; no other reaction chemistry is observed. Vapor-deposited Al and Ca undergo chemical reaction with α-3T initiated by metal-to-α-3T electron transfer. For Al, the resulting product is predominantly amorphous carbon through initial radical formation and subsequent decomposition reactions. For Ca, the spectral evidence suggests two pathways: onemore » leading to α-3T polymerization and the other resulting in thiophene ring opening, both initiated by radical formation through Ca-to-α-3T electron transfer. These interfacial reactions reflect the complex chemistry that can occur between low work function metals and thiophene-based oligomers. This reactivity is strongly correlated with metal work function.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krasnokutski, Serge A., E-mail: skrasnokutskiy@yahoo.com; Huisken, Friedrich, E-mail: friedrich.huisken@uni-jena.de

The reaction of carbon atoms with benzene has been investigated in liquid helium droplets at T = 0.37 K. We found an addition of the carbon atom to form an initial intermediate complex followed by a ring opening and the formation of a seven-membered ring. In contrast to a previous gas phase study, the reaction is frozen after these steps and the loss of hydrogen does not occur. A calorimetric technique was applied to monitor the energy balance of the reaction. It was found that more than 267 kJ mol{sup −1} were released in this reaction. This estimation is inmore » line with quantum chemical calculations of the formation energy of a seven-membered carbon ring. It is suggested that reactions of this kind could be responsible for the low abundance of small polycyclic aromatic hydrocarbon molecules in the interstellar medium. We also found the formation of weakly bonded water-carbon adducts, in which the carbon atom is linked to the oxygen atom of the water molecule with a binding energy of about 33.4 kJ mol{sup −1}.« less

KSC-07pd1046

NASA Image and Video Library

2007-05-07

KENNEDY SPACE CENTER, FLA. -- U.S. Air Force Thunderbird F-16 jets fly in formation above the Industrial Area of Kennedy Space Center. The purpose of the flyover was to photograph the area for promotional purposes. Kennedy Space Center Visitor Complex will host the inaugural World Space Expo from Nov. 3 to 11, featuring an aerial salute by the Thunderbirds on its opening weekend. The Expo will create one of the largest displays of space artifacts, hardware and personalities ever assembled in one location with the objective to inspire, educate and engage the public by highlighting the achievements and benefits of space exploration. Photo credit: NASA/Kim Shiflett

KSC-07pd1045

NASA Image and Video Library

2007-05-07

KENNEDY SPACE CENTER, FLA. -- U.S. Air Force Thunderbird F-16 jets fly in formation above the Industrial Area of Kennedy Space Center. The purpose of the flyover was to photograph the area for promotional purposes. Kennedy Space Center Visitor Complex will host the inaugural World Space Expo from Nov. 3 to 11, featuring an aerial salute by the Thunderbirds on its opening weekend. The Expo will create one of the largest displays of space artifacts, hardware and personalities ever assembled in one location with the objective to inspire, educate and engage the public by highlighting the achievements and benefits of space exploration. Photo credit: NASA/Jack Pfaller

xMAP Technology: Applications in Detection of Pathogens

PubMed Central

Reslova, Nikol; Michna, Veronika; Kasny, Martin; Mikel, Pavel; Kralik, Petr

2017-01-01

xMAP technology is applicable for high-throughput, multiplex and simultaneous detection of different analytes within a single complex sample. xMAP multiplex assays are currently available in various nucleic acid and immunoassay formats, enabling simultaneous detection and typing of pathogenic viruses, bacteria, parasites and fungi and also antigen or antibody interception. As an open architecture platform, the xMAP technology is beneficial to end users and therefore it is used in various pharmaceutical, clinical and research laboratories. The main aim of this review is to summarize the latest findings and applications in the field of pathogen detection using microsphere-based multiplex assays. PMID:28179899

Undecidability and Irreducibility Conditions for Open-Ended Evolution and Emergence.

PubMed

Hernández-Orozco, Santiago; Hernández-Quiroz, Francisco; Zenil, Hector

2018-01-01

Is undecidability a requirement for open-ended evolution (OEE)? Using methods derived from algorithmic complexity theory, we propose robust computational definitions of open-ended evolution and the adaptability of computable dynamical systems. Within this framework, we show that decidability imposes absolute limits on the stable growth of complexity in computable dynamical systems. Conversely, systems that exhibit (strong) open-ended evolution must be undecidable, establishing undecidability as a requirement for such systems. Complexity is assessed in terms of three measures: sophistication, coarse sophistication, and busy beaver logical depth. These three complexity measures assign low complexity values to random (incompressible) objects. As time grows, the stated complexity measures allow for the existence of complex states during the evolution of a computable dynamical system. We show, however, that finding these states involves undecidable computations. We conjecture that for similar complexity measures that assign low complexity values, decidability imposes comparable limits on the stable growth of complexity, and that such behavior is necessary for nontrivial evolutionary systems. We show that the undecidability of adapted states imposes novel and unpredictable behavior on the individuals or populations being modeled. Such behavior is irreducible. Finally, we offer an example of a system, first proposed by Chaitin, that exhibits strong OEE.

Proton Flares in Solar Activity Complexes: Possible Origins and Consequences

NASA Astrophysics Data System (ADS)

Isaeva, E. S.; Tomozov, V. M.; Yazev, S. A.

2018-03-01

Solar flares observed during the 24th solar-activity cycle and accompanied by fluxes of particles detected at the Earth's orbit with intensities exceeding 10 particles cm-2 s-1 and energies of more than 10 MeV per particle mainly occurred in activity complexes (82% of cases), with 80% of these occurring no more than 20 heliographic degrees from the nearest coronal holes. The correlation between the X-ray classes of flares and the proton fluxes detected at the Earth's orbit is weak. The work presented here supports the hypothesis that the leakage of particles into the heliosphere is due to the existence of long-lived magnetic channels, which facilitate the transport of flare-accelerated particles into the boundary regions of open magnetic structures of coronal holes. The possible contribution of exchange reconnection in the formation of such channels and the role of exchange reconnection in the generation of flares are discussed.

Parathyroid development and the role of tubulin chaperone E.

PubMed

Parvari, Ruti; Diaz, George A; Hershkovitz, Eli

2007-01-01

The development of the parathyroid glands involves complex embryonic processes of cell-specific differentiation and migration of the glands from their sites of origin in the pharynx and pharyngeal pouches to their final positions along the ventral midline of the pharyngeal and upper thoracic region. The recognition of several distinct genetic forms of isolated and syndromic hypoparathyroidism led us to review the recent findings on the molecular mechanisms of the development of the parathyroid glands. Although far from being understood, a special emphasis was given to the possible role of tubulin chaperone E (TBCE), which was implicated in the pathogenesis of the hypopathyroidism, retardation and dysmorphism (HRD) syndrome. The novel finding that TBCE plays a critical role in the formation of the parathyroid opens a novel domain of research, not anticipated previously, into the complex process of parathyroid development. Copyright (c) 2007 S. Karger AG, Basel.

Model-based analysis of coupled equilibrium-kinetic processes: indirect kinetic studies of thermodynamic parameters using the dynamic data.

PubMed

Emami, Fereshteh; Maeder, Marcel; Abdollahi, Hamid

2015-05-07

Thermodynamic studies of equilibrium chemical reactions linked with kinetic procedures are mostly impossible by traditional approaches. In this work, the new concept of generalized kinetic study of thermodynamic parameters is introduced for dynamic data. The examples of equilibria intertwined with kinetic chemical mechanisms include molecular charge transfer complex formation reactions, pH-dependent degradation of chemical compounds and tautomerization kinetics in micellar solutions. Model-based global analysis with the possibility of calculating and embedding the equilibrium and kinetic parameters into the fitting algorithm has allowed the complete analysis of the complex reaction mechanisms. After the fitting process, the optimal equilibrium and kinetic parameters together with an estimate of their standard deviations have been obtained. This work opens up a promising new avenue for obtaining equilibrium constants through the kinetic data analysis for the kinetic reactions that involve equilibrium processes.

The interaction of amino acids with macrocyclic pH probes of pseudopeptidic nature.

PubMed

Izquierdo, M Angeles; Wadhavane, Prashant D; Vigara, Laura; Burguete, M Isabel; Galindo, Francisco; Luis, Santiago V

2017-08-09

The fluorescence quenching, by a series of amino acids, of pseudopeptidic compounds acting as probes for cellular acidity has been investigated. It has been found that amino acids containing electron-rich aromatic side chains like Trp or Tyr, as well as Met quench the emission of the probes mainly via a collisional mechanism, with Stern-Volmer constants in the 7-43 M -1 range, while other amino acids such as His, Val or Phe did not cause deactivation of the fluorescence. Only a minor contribution of a static quenching due to the formation of ground-state complexes has been found for Trp and Tyr, with association constants in the 9-24 M -1 range. For these ground-state complexes, a comparison between the macrocyclic probes and an open chain analogue reveals the existence of a moderate macrocyclic effect due to the preorganization of the probes in the more rigid structure.

Communication: Enhanced chemical reactivity of graphene on a Ni(111) substrate

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ambrosetti, Alberto; Silvestrelli, Pier Luigi

2016-03-21

Due to the unique combination of structural, mechanical, and transport properties, graphene has emerged as an exceptional candidate for catalysis applications. The low chemical reactivity caused by sp{sup 2} hybridization and strongly delocalized π electrons, however, represents a main challenge for straightforward use of graphene in its pristine, free-standing form. Following recent experimental indications, we show that due to charge hybridization, a Ni(111) substrate can enhance the chemical reactivity of graphene, as exemplified by the interaction with the CO molecule. While CO only physisorbs on free-standing graphene, chemisorption of CO involving formation of ethylene dione complexes is predicted in Ni(111)-graphene.more » Higher chemical reactivity is also suggested in the case of oxidized graphene, opening the way to a simple and efficient control of graphene chemical properties, devoid of complex defect patterning or active metallic structures deposition.« less

Bioinorganic Chemistry of Parkinson's Disease: Affinity and Structural Features of Cu(I) Binding to the Full-Length β-Synuclein Protein.

PubMed

Miotto, Marco C; Pavese, Mayra D; Quintanar, Liliana; Zweckstetter, Markus; Griesinger, Christian; Fernández, Claudio O

2017-09-05

Alterations in the levels of copper in brain tissue and formation of α-synuclein (αS)-copper complexes might play a key role in the amyloid aggregation of αS and the onset of Parkinson's disease (PD). Recently, we demonstrated that formation of the high-affinity Cu(I) complex with the N-terminally acetylated form of the protein αS substantially increases and stabilizes local conformations with α-helical secondary structure and restricted motility. In this work, we performed a detailed NMR-based structural characterization of the Cu(I) complexes with the full-length acetylated form of its homologue β-synuclein (βS), which is colocalized with αS in vivo and can bind copper ions. Our results show that, similarly to αS, the N-terminal region of βS constitutes the preferential binding interface for Cu(I) ions, encompassing two independent and noninteractive Cu(I) binding sites. According to these results, βS binds the metal ion with higher affinity than αS, in a coordination environment that involves the participation of Met-1, Met-5, and Met-10 residues (site 1). Compared to αS, the shift of His from position 50 to 65 in the N-terminal region of βS does not change the Cu(I) affinity features at that site (site 2). Interestingly, the formation of the high-affinity βS-Cu(I) complex at site 1 in the N-terminus promotes a short α-helix conformation that is restricted to the 1-5 segment of the AcβS sequence, which differs with the substantial increase in α-helix conformations seen for N-terminally acetylated αS upon Cu(I) complexation. Our NMR data demonstrate conclusively that the differences observed in the conformational transitions triggered by Cu(I) binding to AcαS and AcβS find a correlation at the level of their backbone dynamic properties; added to the potential biological implications of these findings, this fact opens new avenues of investigations into the bioinorganic chemistry of PD.

Interactive, process-oriented climate modeling with CLIMLAB

NASA Astrophysics Data System (ADS)

Rose, B. E. J.

2016-12-01

Global climate is a complex emergent property of the rich interactions between simpler components of the climate system. We build scientific understanding of this system by breaking it down into component process models (e.g. radiation, large-scale dynamics, boundary layer turbulence), understanding each components, and putting them back together. Hands-on experience and freedom to tinker with climate models (whether simple or complex) is invaluable for building physical understanding. CLIMLAB is an open-ended software engine for interactive, process-oriented climate modeling. With CLIMLAB you can interactively mix and match model components, or combine simpler process models together into a more comprehensive model. It was created primarily to support classroom activities, using hands-on modeling to teach fundamentals of climate science at both undergraduate and graduate levels. CLIMLAB is written in Python and ties in with the rich ecosystem of open-source scientific Python tools for numerics and graphics. The Jupyter Notebook format provides an elegant medium for distributing interactive example code. I will give an overview of the current capabilities of CLIMLAB, the curriculum we have developed thus far, and plans for the future. Using CLIMLAB requires some basic Python coding skills. We consider this an educational asset, as we are targeting upper-level undergraduates and Python is an increasingly important language in STEM fields.

Automated Transformation of CDISC ODM to OpenClinica.

PubMed

Gessner, Sophia; Storck, Michael; Hegselmann, Stefan; Dugas, Martin; Soto-Rey, Iñaki

2017-01-01

Due to the increasing use of electronic data capture systems for clinical research, the interest in saving resources by automatically generating and reusing case report forms in clinical studies is growing. OpenClinica, an open-source electronic data capture system enables the reuse of metadata in its own Excel import template, hampering the reuse of metadata defined in other standard formats. One of these standard formats is the Operational Data Model for metadata, administrative and clinical data in clinical studies. This work suggests a mapping from Operational Data Model to OpenClinica and describes the implementation of a converter to automatically generate OpenClinica conform case report forms based upon metadata in the Operational Data Model.

Geohydrology of the Stockton Formation and cross-contamination through open boreholes, Hatboro Borough and Warminster Township, Pennsylvania

USGS Publications Warehouse

Sloto, R.A.; Macchiaroli, Paola; Towle, M.T.

1996-01-01

The study area consists of a 9-square-mile area underlain by sedimentary rocks of the middle arkose member of the Stockton Formation of Upper Triassic age. In the Hatboro area, the Stockton Formation strikes approximately N. 65 degrees E. and dps approximately 9 degrees NW. The rocks are chiefly arkosic sandstone and siltstone. Rocks of the Stocton Formation form a complex, heterogeneous, multiaquifer system consisting of a series of gently dipping lithologic units with different hydraulic properties. Most ground water in the unweathered zone moves through a network of interconnecting secondary openigns-fractures, bedding plans, and joints. Ground water is unconfined in the shallower part of the aquifer and semiconfined or confined in the deeper part of the aquifer. Nearly all deep wells in the Stockton Formation are open to several water-bearing zones and are multiaquifer wells. Each water-bearing zone usually has a different hydraulic head. Where differences in hydraulic head exist between water-bearing zones, water in the well bore flows under nonpumping conditions in the direction of decreasing head. Determination of the potential for borehole flow was based on caliper, natural-gamma, single- point-resistance, fluid-resistivity, and (or) fluid-temperature logs that were run in 162 boreholes 31 to 655 feet deep. The direction and rate of borehole-fluid movement were determined in 83 boreholes by the bring-tracing method and in 10 boreholes by use of a heat-pulse flowmeter. Borehole flow was measurable in 65 of the 93 boreholes (70 percent). Fluid movement at rates up to 17 gallons per minute was measured. Downward flow was measured in 36 boreholes, and upward flow was measured in 23 boreholes, not including those boreholes in which two directions of flow were measured. Both upward and downward vertical flow was measured in six boreholes; these boreholes are 396 to 470 feet deep and were among the deepest boreholes logged. Fluid movement was upward in the upper part of the borehole and downward in the lower part of the borehole in two boreholes. Fluid movement wad downward in the upper part of the borehole and upward in the lower part of the borehole in three boreholes. Groung-water contamination by volatile organic compounds (VOC's) is widespread in the study area. Detectable concentrations of VOC's were present in water samples from 24 wells sampled in Hatboro Brough and in water samples for 10 of 14 wells (71 percent) samples in Warminster Township. Samples of borehole flow from nine boreholes in the industrial area of Hatboro were collected for laboratory analysis to estimate the quantity of VOC's in borehole flow. Downward flow was measured in all of these boreholes. Concentrations of TCE, TCA, and 1,1-DCE as great at 5,800, 1,400 and 260 micrograms per liter, respectively, show that some water moving downward in the aquifer through these open boreholes is highly contaminated and that open boreholes may contribute substantially to ground-water contamination. An estimated 14.7 gallons per year of VOC's were moving downward through the nine open boreholes sampled from the contaminated, upper part of the aquifer to the lower part, which is tapped by public supply wells. Borehole geophysical logs were used as a guide to design and construct monitor-well networks at three National Priorities List sites in the area. An open borehole was dirlled, and a suite of geophysical logs was run. Interpretation of geophysical logs enabled the identification of water-bearing zones that produce and receive water; these are zones that should not be connected. From the logs, discrete intervals to be monitored were selected. In the Stockton Formation, the same water-bearing zone may not be intersected in adjacent boreholes, especially if it is a vertical fracture with a diffident magnetic orientation than that of the adjacent boreholes. In most areas of the stockton Formation, depth of water-bearing zones in an are

A model complex of a possible intermediate in the mechanism of action of peptide deformylase: first example of an (N2S)zinc(II)-formate complex.

PubMed

Chang, S C; Sommer, R D; Rheingold, A L; Goldberg, D P

2001-11-21

The synthesis and crystallographic characterization of a new (N2S)zinc-alkyl complex and (N2S)zinc-formate complex is described; the bonding mode of the formate complex has implications for the mechanism of action of the enzyme peptide deformylase.

Who is Mr. HAMLET? Interaction of human alpha-lactalbumin with monomeric oleic acid.

PubMed

Knyazeva, Ekaterina L; Grishchenko, Valery M; Fadeev, Roman S; Akatov, Vladimir S; Permyakov, Sergei E; Permyakov, Eugene A

2008-12-09

A specific state of the human milk Ca(2+) binding protein alpha-lactalbumin (hLA) complexed with oleic acid (OA) prepared using an OA-pretreated ion-exchange column (HAMLET) triggers several cell death pathways in various tumor cells. The possibility of preparing a hLA-OA complex with structural and cytotoxic properties similar to those of the HAMLET but under solution conditions has been explored. The complex was formed by titration of hLA by OA at pH 8.3 up to OA critical micelle concentration. We have shown that complex formation strongly depends on calcium, ionic strength, and temperature; the optimal conditions were established. The spectrofluorimetrically estimated number of OA molecules irreversibly bound per hLA molecule (after dialysis of the OA-loaded preparation against water followed by lyophilization) depends upon temperature: 2.9 at 17 degrees C (native apo-hLA; resulting complex referred to as LA-OA-17 state) and 9 at 45 degrees C (thermally unfolded apo-hLA; LA-OA-45). Intrinsic tryptophan fluorescence measurements revealed substantially decreased thermal stability of Ca(2+)-free forms of HAMLET, LA-OA-45, and OA-saturated protein. The irreversibly bound OA does not affect the Ca(2+) association constant of the protein. Phase plot analysis of fluorimetric and CD data indicates that the OA binding process involves several hLA intermediates. The effective pseudoequilibrium OA association constants for Ca(2+)-free hLA were estimated. The far-UV CD spectra of Ca(2+)-free hLA show that all OA-bound forms of the protein are characterized by elevated content of alpha-helical structure. The various hLA-OA complexes possess similar cytotoxic activities against human epidermoid larynx carcinoma cells. Overall, the LA-OA-45 complex possesses physicochemical, structural, and cytotoxic properties closely resembling those of HAMLET. The fact that the HAMLET-like complex can be formed in aqueous solution makes the process of its preparation more transparent and controllable, opening up opportunities for formation of active complexes with specific properties.

Structural and magnetic characterization of three tetranuclear Cu(II) complexes with face-sharing-dicubane/double-open-cubane like core framework

DOE Office of Scientific and Technical Information (OSTI.GOV)

Paul, Aparup; Bertolasi, Valerio; Figuerola, Albert

Three novel tetranuclear copper(II) complexes namely [Cu{sub 4}(L{sup 1}){sub 4}]∙2(dmf) (1), [Cu{sub 4}(L{sup 1}){sub 4}] (2) and [Cu{sub 4}(L{sup 2}){sub 2}(HL{sup 2}){sub 2}(H{sub 2}O){sub 2}]∙2(ClO{sub 4})·6(H{sub 2}O) (3) (H{sub 2}L{sup 1}, (E)−2-((1-hydroxybutan-2-ylimino)methyl)phenol; H{sub 2}L{sup 2}, (E)−2-((1-hydroxybutan-2-ylimino)methyl)−6-methoxyphenol)) were synthesized from the self-assembly of copper(II) perchlorate and the tridentate Schiff base ligands. The structural determination reveals that crystallizes in the monoclinic system with space group C2/c, whereas both the and crystallize in the triclinic system with space group P-1. and possess face-sharing dicubane core, on the other hand complex 3 has double open cubane core structure. The copper(II) ions in the cubanemore » core are in distorted square planar geometries, and weak π…π and C–H…π interactions lead to formation of a 2D supramolecular architecture for and . At room temperature and , exhibit fluorescence with a quantum yield (Φ{sub s}) of 0.47, 0.49 and 0.38, respectively. Variable temperature magnetic susceptibility measurements in the range 2–300 K indicate an overall weak antiferromagnetic exchange coupling in all complexes. The PHI program was used to study their magnetic behaviour. In agreement with their face-sharing dicubane structure, a Hamiltonian of the type H =– J{sub 1}(S{sub 1}S{sub 2}+S{sub 1}S{sub 2’}+S{sub 1'}S{sub 2}+S{sub 1'}S{sub 2’}) – J{sub 2}S{sub 1}S{sub 1’}, where S{sub 1} = S{sub 1’} = S{sub 2} = S{sub 2’} = S{sub Cu} =1/2, was used for studying and . Simulations performed suggest magnetic exchange constants with values close to J{sub 1} =−20 cm{sup −1} and J{sub 2} =0 cm{sup -1} for these complexes. On the other hand, the spin Hamiltonian H =– J{sub 1}(S{sub 1}S{sub 4}+S{sub 2}S{sub 3}) – J{sub 2}(S{sub 1}S{sub 3}+S{sub 2}S{sub 4}) – J{sub 3}S{sub 1}S{sub 2}, where S{sub 1} = S{sub 2} = S{sub 3} = S{sub 4} = S{sub Cu} =1/2, was used to study the magnetic behaviour of the double open cubane core of and a good agreement between the experimental and simulated results was found by using the parameters g{sub 1} = g{sub 2} =2.20, g{sub 3} = g{sub 4} =2.18, J{sub 1} =−36 cm{sup -1}, J{sub 2} =−44 cm{sup -1} and J{sub 3} =0 cm{sup -1}. - Graphical abstract: Tetranuclear Cu(II) complexes with face-sharing-dicubane / double-open-cubane like core frameworks were synthesized and characterized by crystal structure and magnetic analysis. Variable temperature magnetic properties corroborate with their structural arrangement. - Highlights: • Novel tetranuclear copper(II) complexes have been structurally characterized. • Complexes possess face-sharing dicubane/double open cubane core structures. • Variable temperature magnetic measurements reveal antiferromagnetic coupling. • PHI program was used to explain the observed magnetic properties.« less

Synthesis, spectral, DFT modeling, cytotoxicity and microbial studies of novel Zr(IV), Ce(IV) and U(VI) piroxicam complexes

NASA Astrophysics Data System (ADS)

El-Shwiniy, Walaa H.; Zordok, Wael A.

2018-06-01

The Zr(IV), Ce(IV) and U(VI) piroxicam anti-inflammatory drug complexes were prepared and characterized using elemental analyses, conductance, IR, UV-Vis, magnetic moment, IHNMR and thermal analysis. The ratio of metal: Pir is found to be 1:2 in all complexes estimated by using molar ratio method. The conductance data reveal that Zr(IV) and U(VI) chelates are non-electrolytes except Ce(IV) complex is electrolyte. Infrared spectroscopic confirm that the Pir behaves as a bidentate ligand co-ordinated to the metal ions via the oxygen and nitrogen atoms of ν(Cdbnd O)carbonyl and ν(Cdbnd N)pyridyl, respectively. The kinetic parameters of thermogravimetric and its differential, such as activation energy, entropy of activation, enthalpy of activation, and Gibbs free energy evaluated using Coats-Redfern and Horowitz-Metzger equations for Pir and complexes. The geometry of the piroxicam drug in the Free State differs significantly from that in the metal complex. In the time of metal ion-drug bond formation the drug switches-on from the closed structure (equilibrium geometry) to the open one. The antimicrobial tests were assessed towards some types of bacteria and fungi. The in vitro cell cytotoxicity of the complexes in comparison with Pir against colon carcinoma (HCT-116) cell line was measured. Optimized geometrical structure of piroxicam ligand by using DFT calculations.

Double-Wall Carbon Nanotube Hybrid Mode-Locker in Tm-doped Fibre Laser: A Novel Mechanism for Robust Bound-State Solitons Generation

NASA Astrophysics Data System (ADS)

Chernysheva, Maria; Bednyakova, Anastasia; Al Araimi, Mohammed; Howe, Richard C. T.; Hu, Guohua; Hasan, Tawfique; Gambetta, Alessio; Galzerano, Gianluca; Rümmeli, Mark; Rozhin, Aleksey

2017-03-01

The complex nonlinear dynamics of mode-locked fibre lasers, including a broad variety of dissipative structures and self-organization effects, have drawn significant research interest. Around the 2 μm band, conventional saturable absorbers (SAs) possess small modulation depth and slow relaxation time and, therefore, are incapable of ensuring complex inter-pulse dynamics and bound-state soliton generation. We present observation of multi-soliton complex generation in mode-locked thulium (Tm)-doped fibre laser, using double-wall carbon nanotubes (DWNT-SA) and nonlinear polarisation evolution (NPE). The rigid structure of DWNTs ensures high modulation depth (64%), fast relaxation (1.25 ps) and high thermal damage threshold. This enables formation of 560-fs soliton pulses; two-soliton bound-state with 560 fs pulse duration and 1.37 ps separation; and singlet+doublet soliton structures with 1.8 ps duration and 6 ps separation. Numerical simulations based on the vectorial nonlinear Schr¨odinger equation demonstrate a transition from single-pulse to two-soliton bound-states generation. The results imply that DWNTs are an excellent SA for the formation of steady single- and multi-soliton structures around 2 μm region, which could not be supported by single-wall carbon nanotubes (SWNTs). The combination of the potential bandwidth resource around 2 μm with the soliton molecule concept for encoding two bits of data per clock period opens exciting opportunities for data-carrying capacity enhancement.

Functions and ATP-binding responses of the twelve histidine residues in the TF1-ATPase beta subunit.

PubMed

Tozawa, K; Yagi, H; Hisamatsu, K; Ozawa, K; Yoshida, M; Akutsu, H

2001-10-01

The C2 proton signals of all (twelve) histidine residues of the TF1 beta subunit in the 1H-NMR spectrum have been identified and assigned by means of pH change experiments and site-directed substitution of histidines by glutamines. pH and ligand titration experiments were carried out for these signals. Furthermore, the ATPase activity of the reconstituted alpha3beta3gamma complex was examined for the twelve mutant beta subunits. Two of three conserved histidines, namely, His-119 and 324, were found to be important for expression of the ATPase activity. The former fixes the N-terminal domain to the central domain. His-324 is involved in the formation of the interface essential for the alpha3beta3gamma complex assembly. The other conserved residue, His-363, showed a very low pK(a), suggesting that it is involved in the tertiary structure formation. On the binding of a nucleotide, only the signals of His-173, 179, 200, and 324 shifted. These histidines are located in the hinge region, and its proximity, of the beta subunit. This observation provided further support for the conformational change of the beta monomer from the open to the closed form on the binding of a nucleotide proposed by us [Yagi et al. (1999) Biophys. J. 77, 2175-2183]. This conformational change should be one of the essential driving forces in the rotation of the alpha3beta3gamma complex.

Differential effects of two types of formative assessment in predicting performance of first-year medical students.

PubMed

Krasne, Sally; Wimmers, Paul F; Relan, Anju; Drake, Thomas A

2006-05-01

Formative assessments are systematically designed instructional interventions to assess and provide feedback on students' strengths and weaknesses in the course of teaching and learning. Despite their known benefits to student attitudes and learning, medical school curricula have been slow to integrate such assessments into the curriculum. This study investigates how performance on two different modes of formative assessment relate to each other and to performance on summative assessments in an integrated, medical-school environment. Two types of formative assessment were administered to 146 first-year medical students each week over 8 weeks: a timed, closed-book component to assess factual recall and image recognition, and an un-timed, open-book component to assess higher order reasoning including the ability to identify and access appropriate resources and to integrate and apply knowledge. Analogous summative assessments were administered in the ninth week. Models relating formative and summative assessment performance were tested using Structural Equation Modeling. Two latent variables underlying achievement on formative and summative assessments could be identified; a "formative-assessment factor" and a "summative-assessment factor," with the former predicting the latter. A latent variable underlying achievement on open-book formative assessments was highly predictive of achievement on both open- and closed-book summative assessments, whereas a latent variable underlying closed-book assessments only predicted performance on the closed-book summative assessment. Formative assessments can be used as effective predictive tools of summative performance in medical school. Open-book, un-timed assessments of higher order processes appeared to be better predictors of overall summative performance than closed-book, timed assessments of factual recall and image recognition.

Formation of the acrosome complex in the bush cricket Gampsocleis gratiosa (Orthoptera: Tettigoniidae).

PubMed

Su, Cai Xia; Chen, Jie; Shi, Fu Ming; Guo, Ming Shen; Chang, Yan Lin

2017-07-01

The acrosome complex plays an indispensable role in the normal function of mature spermatozoa. However, the dynamic process of acrosome complex formation in insect remains poorly understood. Gampsocleis gratiosa Brunner von Wattenwyl possesses the typical characteristic of insect sperms, which is tractable in terms of size, and therefore was selected for the acrosome formation study in this report. The results show that acrosome formation can be divided into six phases: round, rotating, rhombic, cylindrical, transforming and mature phase, based on the morphological dynamics of acrosome complex and nucleus. In addition, the cytoskeleton plays a critical role in the process of acrosome formation. The results from this study indicate that: (1) glycoprotein is the major component of the acrosome proper; (2) the microfilament is one element of the acrosome complex, and may mediate the morphologic change of the acrosome complex; (3) the microtubules might also shape the nucleus and acrosome complex during the acrosome formation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Probing Conformational Changes and Interfacial Recognition Site of Lipases With Surfactants and Inhibitors.

PubMed

Mateos-Diaz, E; Amara, S; Roussel, A; Longhi, S; Cambillau, C; Carrière, F

2017-01-01

Structural studies on lipases by X-ray crystallography have revealed conformational changes occurring in the presence of surfactants/inhibitors and the pivotal role played by a molecular "lid" of variable size and structure depending on the enzyme. Besides controlling the access to the enzyme active site, the lid is involved in lipase activation, formation of the interfacial recognition site (IRS), and substrate docking within the active site. The combined use of surfactants and inhibitors has been critical for a better understanding of lipase structure-function relationships. An overview of crystal structures of lipases in complex with surfactants and inhibitors reveals common structural features and shows how surfactants monomers interact with the lid in its open conformation. The location of surfactants, inhibitors, and hydrophobic residues exposed upon lid opening provides insights into the IRS of lipases. The mechanism by which surfactants promote the lid opening can be further investigated in solution by site-directed spin labeling of lipase coupled to electron paramagnetic resonance spectroscopy. These experimental approaches are illustrated here by results obtained with mammalian digestive lipases, fungal lipases, and cutinases. © 2017 Elsevier Inc. All rights reserved.

[Effect of acute hypoxia on the intensity of free radical processes in the basal nuclei of the brain, and the rat behaviour in the open field test under conditions of altered photoperiod].

PubMed

Sopova, I Iu; Zamorskiĭ, I I

2011-03-01

The effect of acute hypoxia on the intensity of free radical processes in the basal nuclei (the nucleus caudatus, globus pallidus. nucleus accumbens. amygdaloid complex) of the brain, and the rat behaviour in the open field test has been studied under conditions of altered photoperiod. It has been shown that constant darkness levels the effect of acute hypoxia on the intensity of lipid peroxidation, preserves the activity of superoxide dismutase and catalase at a higher level, lowers the activity of glutathione peroxidase. Under light, the sensitivity of basal nuclei neurons to acute hypoxia is enhanced, the latter being reflected in intensification of lipid peroxidation at the expense of increased formation of dien conjugates. The activity of catalase at that considerably exceeds the level of even intact rats in all the structures. It has been established that an altered photoperiod modulates the effect of acute hypoxia on the parameters of rat's activity in the open field, the character of their change depending on the nature of a photophase change.

Structure and functional properties of Norrin mimic Wnt for signalling with Frizzled4, Lrp5/6, and proteoglycan

PubMed Central

Chang, Tao-Hsin; Hsieh, Fu-Lien; Zebisch, Matthias; Harlos, Karl; Elegheert, Jonathan; Jones, E Yvonne

2015-01-01

Wnt signalling regulates multiple processes including angiogenesis, inflammation, and tumorigenesis. Norrin (Norrie Disease Protein) is a cystine-knot like growth factor. Although unrelated to Wnt, Norrin activates the Wnt/β-catenin pathway. Signal complex formation involves Frizzled4 (Fz4), low-density lipoprotein receptor related protein 5/6 (Lrp5/6), Tetraspanin-12 and glycosaminoglycans (GAGs). Here, we report crystallographic and small-angle X-ray scattering analyses of Norrin in complex with Fz4 cysteine-rich domain (Fz4CRD), of this complex bound with GAG analogues, and of unliganded Norrin and Fz4CRD. Our structural, biophysical and cellular data, map Fz4 and putative Lrp5/6 binding sites to distinct patches on Norrin, and reveal a GAG binding site spanning Norrin and Fz4CRD. These results explain numerous disease-associated mutations. Comparison with the Xenopus Wnt8–mouse Fz8CRD complex reveals Norrin mimics Wnt for Frizzled recognition. The production and characterization of wild-type and mutant Norrins reported here open new avenues for the development of therapeutics to combat abnormal Norrin/Wnt signalling. DOI: http://dx.doi.org/10.7554/eLife.06554.001 PMID:26158506

An Adaptable Seismic Data Format

NASA Astrophysics Data System (ADS)

Krischer, Lion; Smith, James; Lei, Wenjie; Lefebvre, Matthieu; Ruan, Youyi; de Andrade, Elliott Sales; Podhorszki, Norbert; Bozdağ, Ebru; Tromp, Jeroen

2016-11-01

We present ASDF, the Adaptable Seismic Data Format, a modern and practical data format for all branches of seismology and beyond. The growing volume of freely available data coupled with ever expanding computational power opens avenues to tackle larger and more complex problems. Current bottlenecks include inefficient resource usage and insufficient data organization. Properly scaling a problem requires the resolution of both these challenges, and existing data formats are no longer up to the task. ASDF stores any number of synthetic, processed or unaltered waveforms in a single file. A key improvement compared to existing formats is the inclusion of comprehensive meta information, such as event or station information, in the same file. Additionally, it is also usable for any non-waveform data, for example, cross-correlations, adjoint sources or receiver functions. Last but not least, full provenance information can be stored alongside each item of data, thereby enhancing reproducibility and accountability. Any data set in our proposed format is self-describing and can be readily exchanged with others, facilitating collaboration. The utilization of the HDF5 container format grants efficient and parallel I/O operations, integrated compression algorithms and check sums to guard against data corruption. To not reinvent the wheel and to build upon past developments, we use existing standards like QuakeML, StationXML, W3C PROV and HDF5 wherever feasible. Usability and tool support are crucial for any new format to gain acceptance. We developed mature C/Fortran and Python based APIs coupling ASDF to the widely used SPECFEM3D_GLOBE and ObsPy toolkits.

Moving from Recitation to Open-Format Literature Discussion in Chinese Classrooms

ERIC Educational Resources Information Center

Cheng, Yahua; Zhang, Jie; Li, Hong; Anderson, Richard; Ding, Fengjiao; Nguyen-Jahiel, Kim; Shu, Hua; Wu, Xinchun

2015-01-01

A study involving 106 fourth graders and two teachers from a school in Beijing investigated the impact of a peer-led, open-format discussion approach, called collaborative reasoning (CR), on students' reading comprehension and teacher's professional learning. Mixed results of effects of CR on children's reading comprehension were found. After…

Peer Assessment for Massive Open Online Courses (MOOCs)

ERIC Educational Resources Information Center

Suen, Hoi K.

2014-01-01

The teach-learn-assess cycle in education is broken in a typical massive open online course (MOOC). Without formative assessment and feedback, MOOCs amount to information dump or broadcasting shows, not educational experiences. A number of remedies have been attempted to bring formative assessment back into MOOCs, each with its own limits and…

Complex and open fractures: a straightforward approach to management in the cat.

PubMed

Corr, Sandra

2012-01-01

Cats often present with traumatic injuries of the limbs, including complex and open fractures, frequently as a result of road traffic accidents. On initial assessment, complex and open fractures may appear to require expertise beyond the experience of the general practitioner and, in some cases, referral to a specialist may be indicated or amputation should be considered. Many cases, however, can be managed using straightforward principles. This review describes a logical and practical approach to treating such injuries. It discusses general principles of fracture management, highlights the treatment of open fractures, and describes the use of external skeletal fixation for stabilisation of both open and complex fractures. Most fractures can be stabilised using equipment and expertise available in general practice if the basic principles of fracture fixation are understood and rigorously applied. Many textbooks and journal articles have been published on the management of fractures in companion animals, presenting case studies, case series and original biomechanical research. The simple strategy for managing complex injuries that is provided in this review is based on the published literature and the author's clinical experience.

Aptamer-based detection of plasma proteins by an electrochemical assay coupled to magnetic beads.

PubMed

Centi, Sonia; Tombelli, Sara; Minunni, Maria; Mascini, Marco

2007-02-15

The DNA thrombin aptamer has been extensively investigated, and the coupling of this aptamer to different transduction principles has demonstrated the wide applicability of aptamers as bioreceptors in bioanalytical assays. The goal of this work was to design an aptamer-based sandwich assay with electrochemical detection for thrombin analysis in complex matrixes, using a simple target capturing step by aptamer-functionalized magnetic beads. The conditions for the aptamer immobilization and for the protein binding have been first optimized by surface plasmon resonance, and then transferred to the electrochemical-based assay performed onto screen-printed electrodes. The assay was then applied to the analysis of thrombin in buffer, spiked serum, and plasma and high sensitivity and specificity were found. Moreover, thrombin was generated in situ in plasma by the conversion of its precursor prothrombin, and the formation of thrombin was followed at different times. The concentrations detected by the electrochemical assay were in agreement with a simulation software that mimics the formation of thrombin over time (thrombogram). The proposed work demonstrates that the high specificity of aptamers together with the use of magnetic beads are the key features for aptamer-based analysis in complex matrixes, opening the possibility of a real application to diagnostics or medical investigation.

Origin of sulfur for elemental sulfur concentration in salt dome cap rocks, Gulf Coast Basin, USA

NASA Astrophysics Data System (ADS)

Hill, J. M.; Kyle, R.; Loyd, S. J.

2017-12-01

Calcite cap rocks of the Boling and Main Pass salt domes contain large elemental sulfur accumulations. Isotopic and petrographic data indicate complex histories of cap rock paragenesis for both domes. Whereas paragenetic complexity is in part due to the open nature of these hydrodynamic systems, a comprehensive understanding of elemental sulfur sources and concentration mechanisms is lacking. Large ranges in traditional sulfur isotope compositions (δ34S) among oxidized and reduced sulfur-bearing phases has led some to infer that microbial sulfate reduction and/or influx of sulfide-rich formation waters occurred during calcite cap rock formation. Ultimately, traditional sulfur isotope analyses alone cannot distinguish among local microbial or exogenous sulfur sources. Recently, multiple sulfur isotope (32S, 33S, 34S, 36S) studies reveal small, but measurable differences in mass-dependent behavior of microbial and abiogenic processes. To distinguish between the proposed sulfur sources, multiple-sulfur-isotope analyses have been performed on native sulfur from the Boling and Main Pass cap rocks. Similarities or deviations from equilibrium relationships indicate which pathways were responsible for native sulfur precipitation. Pathway determination provides insight into Gulf Coast cap rock development and potentially highlights the conditions that led to anomalous sulfur enrichment in Boling and Main Pass Domes.

Chemical shift changes provide evidence for overlapping single-stranded DNA- and XPA-binding sites on the 70 kDa subunit of human replication protein A.

PubMed

Daughdrill, Gary W; Buchko, Garry W; Botuyan, Maria V; Arrowsmith, Cheryl; Wold, Marc S; Kennedy, Michael A; Lowry, David F

2003-07-15

Replication protein A (RPA) is a heterotrimeric single-stranded DNA- (ssDNA) binding protein that can form a complex with the xeroderma pigmentosum group A protein (XPA). This complex can preferentially recognize UV-damaged DNA over undamaged DNA and has been implicated in the stabilization of open complex formation during nucleotide excision repair. In this report, nuclear magnetic resonance (NMR) spectroscopy was used to investigate the interaction between a fragment of the 70 kDa subunit of human RPA, residues 1-326 (hRPA70(1-326)), and a fragment of the human XPA protein, residues 98-219 (XPA-MBD). Intensity changes were observed for amide resonances in the (1)H-(15)N correlation spectrum of uniformly (15)N-labeled hRPA70(1-326) after the addition of unlabeled XPA-MBD. The intensity changes observed were restricted to an ssDNA-binding domain that is between residues 183 and 296 of the hRPA70(1-326) fragment. The hRPA70(1-326) residues with the largest resonance intensity reductions were mapped onto the structure of the ssDNA-binding domain to identify the binding surface with XPA-MBD. The XPA-MBD-binding surface showed significant overlap with an ssDNA-binding surface that was previously identified using NMR spectroscopy and X-ray crystallography. Overlapping XPA-MBD- and ssDNA-binding sites on hRPA70(1-326) suggests that a competitive binding mechanism mediates the formation of the RPA-XPA complex. To determine whether a ternary complex could form between hRPA70(1-326), XPA-MBD and ssDNA, a (1)H-(15)N correlation spectrum was acquired for uniformly (15)N-labeled hRPA70(1-326) after the simultaneous addition of unlabeled XPA-MBD and ssDNA. In this experiment, the same chemical shift perturbations were observed for hRPA70(1-326) in the presence of XPA-MBD and ssDNA as was previously observed in the presence of ssDNA alone. The ability of ssDNA to compete with XPA-MBD for an overlapping binding site on hRPA70(1-326) suggests that any complex formation between RPA and XPA that involves the interaction between XPA-MBD and hRPA70(1-326) may be modulated by ssDNA.

Chemical shift changes provide evidence for overlapping single-stranded DNA- and XPA-binding sites on the 70 kDa subunit of human replication protein A

PubMed Central

Daughdrill, Gary W.; Buchko, Garry W.; Botuyan, Maria V.; Arrowsmith, Cheryl; Wold, Marc S.; Kennedy, Michael A.; Lowry, David F.

2003-01-01

Replication protein A (RPA) is a heterotrimeric single-stranded DNA- (ssDNA) binding protein that can form a complex with the xeroderma pigmentosum group A protein (XPA). This complex can preferentially recognize UV-damaged DNA over undamaged DNA and has been implicated in the stabilization of open complex formation during nucleotide excision repair. In this report, nuclear magnetic resonance (NMR) spectroscopy was used to investigate the interaction between a fragment of the 70 kDa subunit of human RPA, residues 1–326 (hRPA701–326), and a fragment of the human XPA protein, residues 98–219 (XPA-MBD). Intensity changes were observed for amide resonances in the 1H–15N correlation spectrum of uniformly 15N-labeled hRPA701–326 after the addition of unlabeled XPA-MBD. The intensity changes observed were restricted to an ssDNA-binding domain that is between residues 183 and 296 of the hRPA701–326 fragment. The hRPA701–326 residues with the largest resonance intensity reductions were mapped onto the structure of the ssDNA-binding domain to identify the binding surface with XPA-MBD. The XPA-MBD-binding surface showed significant overlap with an ssDNA-binding surface that was previously identified using NMR spectroscopy and X-ray crystallography. Overlapping XPA-MBD- and ssDNA-binding sites on hRPA701–326 suggests that a competitive binding mechanism mediates the formation of the RPA–XPA complex. To determine whether a ternary complex could form between hRPA701–326, XPA-MBD and ssDNA, a 1H–15N correlation spectrum was acquired for uniformly 15N-labeled hRPA701–326 after the simultaneous addition of unlabeled XPA-MBD and ssDNA. In this experiment, the same chemical shift perturbations were observed for hRPA701–326 in the presence of XPA-MBD and ssDNA as was previously observed in the presence of ssDNA alone. The ability of ssDNA to compete with XPA-MBD for an overlapping binding site on hRPA701–326 suggests that any complex formation between RPA and XPA that involves the interaction between XPA-MBD and hRPA701–326 may be modulated by ssDNA. PMID:12853635

Open-cell cloud formation over the Bahamas

NASA Technical Reports Server (NTRS)

2002-01-01

What atmospheric scientists refer to as open cell cloud formation is a regular occurrence on the back side of a low-pressure system or cyclone in the mid-latitudes. In the Northern Hemisphere, a low-pressure system will draw in surrounding air and spin it counterclockwise. That means that on the back side of the low-pressure center, cold air will be drawn in from the north, and on the front side, warm air will be drawn up from latitudes closer to the equator. This movement of an air mass is called advection, and when cold air advection occurs over warmer waters, open cell cloud formations often result. This MODIS image shows open cell cloud formation over the Atlantic Ocean off the southeast coast of the United States on February 19, 2002. This particular formation is the result of a low-pressure system sitting out in the North Atlantic Ocean a few hundred miles east of Massachusetts. (The low can be seen as the comma-shaped figure in the GOES-8 Infrared image from February 19, 2002.) Cold air is being drawn down from the north on the western side of the low and the open cell cumulus clouds begin to form as the cold air passes over the warmer Caribbean waters. For another look at the scene, check out the MODIS Direct Broadcast Image from the University of Wisconsin. Image courtesy Jacques Descloitres, MODIS Land Rapid Response Team at NASA GSFC

The significance of ACTH for the process of formation of complex heparin compounds in the blood during immobilization stress

NASA Technical Reports Server (NTRS)

Kudryashov, B. A.; Shapiro, F. B.; Lomovskaya, F. B.; Lyapina, L. A.

1979-01-01

Adrenocorticotropin (ACTH) was administered to rats at different times following adrenalectomy. Adrenocorticotropin caused a significant increase in the formation of heparin complexes even in the absence of stress factor. When ACTH secretion is blocked, immobilization stress is not accompanied by an increase in the process of complex formation. The effect of ACTH on the formation of heparin complexes was mediated through its stimulation of the adrenal cortex.

Functional implications of an intermeshing cogwheel-like interaction between TolC and MacA in the action of macrolide-specific efflux pump MacAB-TolC.

PubMed

Xu, Yongbin; Song, Saemee; Moeller, Arne; Kim, Nahee; Piao, Shunfu; Sim, Se-Hoon; Kang, Mooseok; Yu, Wookyung; Cho, Hyun-Soo; Chang, Iksoo; Lee, Kangseok; Ha, Nam-Chul

2011-04-15

Macrolide-specific efflux pump MacAB-TolC has been identified in diverse gram-negative bacteria including Escherichia coli. The inner membrane transporter MacB requires the outer membrane factor TolC and the periplasmic adaptor protein MacA to form a functional tripartite complex. In this study, we used a chimeric protein containing the tip region of the TolC α-barrel to investigate the role of the TolC α-barrel tip region with regard to its interaction with MacA. The chimeric protein formed a stable complex with MacA, and the complex formation was abolished by substitution at the functionally essential residues located at the MacA α-helical tip region. Electron microscopic study delineated that this complex was made by tip-to-tip interaction between the tip regions of the α-barrels of TolC and MacA, which correlated well with the TolC and MacA complex calculated by molecular dynamics. Taken together, our results demonstrate that the MacA hexamer interacts with TolC in a tip-to-tip manner, and implies the manner by which MacA induces opening of the TolC channel.

Functional Implications of an Intermeshing Cogwheel-like Interaction between TolC and MacA in the Action of Macrolide-specific Efflux Pump MacAB-TolC*

PubMed Central

Xu, Yongbin; Song, Saemee; Moeller, Arne; Kim, Nahee; Piao, Shunfu; Sim, Se-Hoon; Kang, Mooseok; Yu, Wookyung; Cho, Hyun-Soo; Chang, Iksoo; Lee, Kangseok; Ha, Nam-Chul

2011-01-01

Macrolide-specific efflux pump MacAB-TolC has been identified in diverse Gram-negative bacteria including Escherichia coli. The inner membrane transporter MacB requires the outer membrane factor TolC and the periplasmic adaptor protein MacA to form a functional tripartite complex. In this study, we used a chimeric protein containing the tip region of the TolC α-barrel to investigate the role of the TolC α-barrel tip region with regard to its interaction with MacA. The chimeric protein formed a stable complex with MacA, and the complex formation was abolished by substitution at the functionally essential residues located at the MacA α-helical tip region. Electron microscopic study delineated that this complex was made by tip-to-tip interaction between the tip regions of the α-barrels of TolC and MacA, which correlated well with the TolC and MacA complex calculated by molecular dynamics. Taken together, our results demonstrate that the MacA hexamer interacts with TolC in a tip-to-tip manner, and implies the manner by which MacA induces opening of the TolC channel. PMID:21325274

Ab initio design of drug carriers for zoledronate guest molecule using phosphonated and sulfonated calix[4]arene and calix[4]resorcinarene host molecules

NASA Astrophysics Data System (ADS)

Jang, Yong-Man; Yu, Chol-Jun; Kim, Jin-Song; Kim, Song-Un

2018-04-01

Monomolecular drug carriers based on calix[n]-arenes and -resorcinarenes containing the interior cavity can enhance the affinity and specificity of the osteoporosis inhibitor drug zoledronate (ZOD). In this work we investigate the suitability of nine different calix[4]-arenes and -resorcinarenes based macrocycles as hosts for the ZOD guest molecule by conducting {\\it ab initio} density functional theory calculations for structures and energetics of eighteen different host-guest complexes. For the optimized molecular structures of the free, phosphonated, sulfonated calix[4]-arenes and -resorcinarenes, the geometric sizes of their interior cavities are measured and compared with those of the host-guest complexes in order to check the appropriateness for host-guest complex formation. Our calculations of binding energies indicate that in gaseous states some of the complexes might be unstable but in aqueous states almost all of the complexes can be formed spontaneously. Of the two different docking ways, the insertion of ZOD with the \\ce{P-C-P} branch into the cavity of host is easier than that with the nitrogen containing heterocycle of ZOD. The work will open a way for developing effective drug delivering systems for the ZOD drug and promote experimentalists to synthesize them.

Two conformational states of the membrane-associated Bacillus thuringiensis Cry4Ba {delta}-endotoxin complex revealed by electron crystallography: Implications for toxin-pore formation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ounjai, Puey; Laboratory of Molecular Biophysics and Structural Biochemistry, Institute of Molecular Biology and Genetics, Mahidol University, Salaya Campus, Nakornpathom 73170; Unger, Vinzenz M.

The insecticidal nature of Cry {delta}-endotoxins produced by Bacillus thuringiensis is generally believed to be caused by their ability to form lytic pores in the midgut cell membrane of susceptible insect larvae. Here we have analyzed membrane-associated structures of the 65-kDa dipteran-active Cry4Ba toxin by electron crystallography. The membrane-associated toxin complex was crystallized in the presence of DMPC via detergent dialysis. Depending upon the charge of the adsorbed surface, 2D crystals of the oligomeric toxin complex have been captured in two distinct conformations. The projection maps of those crystals have been generated at 17 A resolution. Both complexes appeared tomore » be trimeric; as in one crystal form, its projection structure revealed a symmetrical pinwheel-like shape with virtually no depression in the middle of the complex. The other form revealed a propeller-like conformation displaying an obvious hole in the center region, presumably representing the toxin-induced pore. These crystallographic data thus demonstrate for the first time that the 65-kDa activated Cry4Ba toxin in association with lipid membranes could exist in at least two different trimeric conformations, conceivably implying the closed and open states of the pore.« less

Substrate-bound outward-open state of the betaine transporter BetP provides insights into Na+ coupling

NASA Astrophysics Data System (ADS)

Perez, Camilo; Faust, Belinda; Mehdipour, Ahmad Reza; Francesconi, Kevin A.; Forrest, Lucy R.; Ziegler, Christine

2014-07-01

The Na+-coupled betaine symporter BetP shares a highly conserved fold with other sequence unrelated secondary transporters, for example, with neurotransmitter symporters. Recently, we obtained atomic structures of BetP in distinct conformational states, which elucidated parts of its alternating-access mechanism. Here, we report a structure of BetP in a new outward-open state in complex with an anomalous scattering substrate, adding a fundamental piece to an unprecedented set of structural snapshots for a secondary transporter. In combination with molecular dynamics simulations these structural data highlight important features of the sequential formation of the substrate and sodium-binding sites, in which coordinating water molecules play a crucial role. We observe a strictly interdependent binding of betaine and sodium ions during the coupling process. All three sites undergo progressive reshaping and dehydration during the alternating-access cycle, with the most optimal coordination of all substrates found in the closed state.

VISIBIOweb: visualization and layout services for BioPAX pathway models

PubMed Central

Dilek, Alptug; Belviranli, Mehmet E.; Dogrusoz, Ugur

2010-01-01

With recent advancements in techniques for cellular data acquisition, information on cellular processes has been increasing at a dramatic rate. Visualization is critical to analyzing and interpreting complex information; representing cellular processes or pathways is no exception. VISIBIOweb is a free, open-source, web-based pathway visualization and layout service for pathway models in BioPAX format. With VISIBIOweb, one can obtain well-laid-out views of pathway models using the standard notation of the Systems Biology Graphical Notation (SBGN), and can embed such views within one's web pages as desired. Pathway views may be navigated using zoom and scroll tools; pathway object properties, including any external database references available in the data, may be inspected interactively. The automatic layout component of VISIBIOweb may also be accessed programmatically from other tools using Hypertext Transfer Protocol (HTTP). The web site is free and open to all users and there is no login requirement. It is available at: http://visibioweb.patika.org. PMID:20460470

Coordination Polymers Containing 1,3-Phenylenebis-((1H-1,2,4-triazol-1-yl)methanone) Ligand: Synthesis and ε-Caprolactone Polymerization Behavior.

PubMed

Bello-Vieda, Nestor J; Murcia, Ricardo A; Muñoz-Castro, Alvaro; Macías, Mario A; Hurtado, John J

2017-11-10

The reaction of isophthaloyl dichloride with 1 H -1,2,4-triazole afforded the new ligand 1,3-phenylenebis(1,2,4-triazole-1-yl)methanone ( 1 ). A series of Co(II), Cu(II), Zn(II) and Ni(II) complexes were synthesized using 1 and then characterized by melting point analysis, elemental analysis, theoretical calculations, thermogravimetric analysis, X-ray powder diffraction, nuclear magnetic resonance, infrared and Raman spectroscopy. Experimental and computational studies predict the formation of coordination polymers (CPs). The cobalt and copper CPs and zinc(II) complex were found to be good initiators for the ring-opening polymerization of ε-caprolactone (CL) under solvent-free conditions. ¹H-NMR analysis showed that the obtained polymers of CL were mainly linear and had terminal hydroxymethylene groups. Differential scanning calorimetry showed that the obtained polycaprolactones had high crystallinity, and TGA showed that they had decomposition temperatures above 400 °C. These results provide insight and guidance for the design of metal complexes with potential applications in the polymerization of CL.

The membrane fusion enigma: SNAREs, Sec1/Munc18 proteins, and their accomplices--guilty as charged?

PubMed

Rizo, Josep; Südhof, Thomas C

2012-01-01

Neurotransmitter release is governed by proteins that have homo-logs in most types of intracellular membrane fusion, including the Sec1/Munc18 protein Munc18-1 and the SNARE proteins syntaxin-1, synaptobrevin/VAMP, and SNAP-25. The SNAREs initiate fusion by forming tight SNARE complexes that bring the vesicle and plasma membranes together. SNARE maintenance in a functional state depends on two chaperone systems (Hsc70/αCSP/SGT and synuclein); defects in these systems lead to neurodegeneration. Munc18-1 binds to an autoinhibitory closed conformation of syntaxin-1, gating formation of SNARE complexes, and also binds to SNARE complexes, which likely underlies the crucial function of Munc18-1 in membrane fusion by an as-yet unclear mechanism. Syntaxin-1 opening is mediated by Munc13s through their MUN domain, which is homologous to diverse tethering factors and may also have a general role in fusion. MUN domain activity is likely modulated in diverse presynaptic plasticity processes that depend on Ca(2+) and RIM proteins, among others.

Structure of the initiation-competent RNA polymerase I and its implication for transcription

NASA Astrophysics Data System (ADS)

Pilsl, Michael; Crucifix, Corinne; Papai, Gabor; Krupp, Ferdinand; Steinbauer, Robert; Griesenbeck, Joachim; Milkereit, Philipp; Tschochner, Herbert; Schultz, Patrick

2016-07-01

Eukaryotic RNA polymerase I (Pol I) is specialized in rRNA gene transcription synthesizing up to 60% of cellular RNA. High level rRNA production relies on efficient binding of initiation factors to the rRNA gene promoter and recruitment of Pol I complexes containing initiation factor Rrn3. Here, we determine the cryo-EM structure of the Pol I-Rrn3 complex at 7.5 Å resolution, and compare it with Rrn3-free monomeric and dimeric Pol I. We observe that Rrn3 contacts the Pol I A43/A14 stalk and subunits A190 and AC40, that association re-organizes the Rrn3 interaction interface, thereby preventing Pol I dimerization; and Rrn3-bound and monomeric Pol I differ from the dimeric enzyme in cleft opening, and localization of the A12.2 C-terminus in the active centre. Our findings thus support a dual role for Rrn3 in transcription initiation to stabilize a monomeric initiation competent Pol I and to drive pre-initiation complex formation.

Modeling the Interaction Between Hydraulic and Natural Fractures Using Dual-Lattice Discrete Element Method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Jing; Huang, Hai; Deo, Milind

The interaction between hydraulic fractures (HF) and natural fractures (NF) will lead to complex fracture networks due to the branching and merging of natural and hydraulic fractures in unconventional reservoirs. In this paper, a newly developed hydraulic fracturing simulator based on discrete element method is used to predict the generation of complex fracture network in the presence of pre-existing natural fractures. By coupling geomechanics and reservoir flow within a dual lattice system, this simulator can effectively capture the poro-elastic effects and fluid leakoff into the formation. When HFs are intercepting single or multiple NFs, complex mechanisms such as direct crossing,more » arresting, dilating and branching can be simulated. Based on the model, the effects of injected fluid rate and viscosity, the orientation and permeability of NFs and stress anisotropy on the HF-NF interaction process are investigated. Combined impacts from multiple parameters are also examined in the paper. The numerical results show that large values of stress anisotropy, intercepting angle, injection rate and viscosity will impede the opening of NFs.« less

Introduction: The Proterozoic

NASA Astrophysics Data System (ADS)

Jenkins, Gregory S.; McKay, Christopher P.; McMenamin, Mark A. S.

The Proterozoic (2.5 Ga-545 Ma) is perhaps the most intriguing period in Earth's history. In a typical high school physical science textbook it may be presented as a rather boring period that today's student is happy to pass over in lieu of the Mesozoic and the extinction of Tyrannosaurus rex by a large asteroid. In reality this was a period full of excitement as it opens (in the PalaeoProterozoic) with low-latitude glaciation in concert with a rise in atmospheric oxygen. The Proterozoic ends with a glacial period and a possible rise in atmospheric oxygen levels. Other highlights of the Proterozoic include: three or more severe glacial events, a long period (1 billion years) of apparent warmth without evidence of glacial deposits, significant fluctuations in δC13, two or more periods where supercontinents were assembled, cap carbonates, banded iron formations, the rise of eukaryotes and the first complex life. The juxtaposition of extreme climate conditions and major evolutionary change among complex organisms during the Proterozoic is particularly puzzling, and begs the following question: What are the factors controlling the appearance of complex life?

Design of batch audio/video conversion platform based on JavaEE

NASA Astrophysics Data System (ADS)

Cui, Yansong; Jiang, Lianpin

2018-03-01

With the rapid development of digital publishing industry, the direction of audio / video publishing shows the diversity of coding standards for audio and video files, massive data and other significant features. Faced with massive and diverse data, how to quickly and efficiently convert to a unified code format has brought great difficulties to the digital publishing organization. In view of this demand and present situation in this paper, basing on the development architecture of Sptring+SpringMVC+Mybatis, and combined with the open source FFMPEG format conversion tool, a distributed online audio and video format conversion platform with a B/S structure is proposed. Based on the Java language, the key technologies and strategies designed in the design of platform architecture are analyzed emphatically in this paper, designing and developing a efficient audio and video format conversion system, which is composed of “Front display system”, "core scheduling server " and " conversion server ". The test results show that, compared with the ordinary audio and video conversion scheme, the use of batch audio and video format conversion platform can effectively improve the conversion efficiency of audio and video files, and reduce the complexity of the work. Practice has proved that the key technology discussed in this paper can be applied in the field of large batch file processing, and has certain practical application value.

Open-ended half-mode substrate integrated waveguide sensor with ground flange for complex permittivity measurement

USDA-ARS?s Scientific Manuscript database

A novel open-ended half-mode substrate integrated waveguide (HMSIW) sensor with ground flange for measuring complex permittivity of liquids, semisolids, and granular and particulate materials is presented. The open-ended HMSIW is designed and fabricated on FR4 substrate. The ground flange was custo...

A PDMS-Based Microfluidic Hanging Drop Chip for Embryoid Body Formation.

PubMed

Wu, Huei-Wen; Hsiao, Yi-Hsing; Chen, Chih-Chen; Yet, Shaw-Fang; Hsu, Chia-Hsien

2016-07-06

The conventional hanging drop technique is the most widely used method for embryoid body (EB) formation. However, this method is labor intensive and limited by the difficulty in exchanging the medium. Here, we report a microfluidic chip-based approach for high-throughput formation of EBs. The device consists of microfluidic channels with 6 × 12 opening wells in PDMS supported by a glass substrate. The PDMS channels were fabricated by replicating polydimethyl-siloxane (PDMS) from SU-8 mold. The droplet formation in the chip was tested with different hydrostatic pressures to obtain optimal operation pressures for the wells with 1000 μm diameter openings. The droplets formed at the opening wells were used to culture mouse embryonic stem cells which could subsequently developed into EBs in the hanging droplets. This device also allows for medium exchange of the hanging droplets making it possible to perform immunochemistry staining and characterize EBs on chip.

RNA polymerase pausing and nascent RNA structure formation are linked through clamp domain movement

PubMed Central

Hein, Pyae P.; Kolb, Kellie E.; Windgassen, Tricia; Bellecourt, Michael J.; Darst, Seth A.; Mooney, Rachel A.; Landick, Robert

2014-01-01

The rates of RNA synthesis and nascent RNA folding into biologically active structures are linked via pausing by RNA polymerase (RNAP). Structures that form within the RNA exit channel can increase pausing by interacting with bacterial RNAP or decrease pausing by preventing backtracking. Conversely, pausing is required for proper folding of some RNAs. Opening of the RNAP clamp domain is proposed to mediate some effects of nascent RNA structures. However, the connections among RNA structure formation, clamp movement, and catalytic activity remain uncertain. We assayed exit-channel structure formation in Escherichia coli RNAP together with disulfide crosslinks that favor closed or open clamp conformations and found that clamp position directly influences RNA structure formation and catalytic activity. We report that exit-channel RNA structures slow pause escape by favoring clamp opening and through interactions with the flap that slow translocation. PMID:25108353

Directional reversals enable Myxococcus xanthus cells to produce collective one-dimensional streams during fruiting-body formation

PubMed Central

Thutupalli, Shashi; Sun, Mingzhai; Bunyak, Filiz; Palaniappan, Kannappan; Shaevitz, Joshua W.

2015-01-01

The formation of a collectively moving group benefits individuals within a population in a variety of ways. The surface-dwelling bacterium Myxococcus xanthus forms dynamic collective groups both to feed on prey and to aggregate during times of starvation. The latter behaviour, termed fruiting-body formation, involves a complex, coordinated series of density changes that ultimately lead to three-dimensional aggregates comprising hundreds of thousands of cells and spores. How a loose, two-dimensional sheet of motile cells produces a fixed aggregate has remained a mystery as current models of aggregation are either inconsistent with experimental data or ultimately predict unstable structures that do not remain fixed in space. Here, we use high-resolution microscopy and computer vision software to spatio-temporally track the motion of thousands of individuals during the initial stages of fruiting-body formation. We find that cells undergo a phase transition from exploratory flocking, in which unstable cell groups move rapidly and coherently over long distances, to a reversal-mediated localization into one-dimensional growing streams that are inherently stable in space. These observations identify a new phase of active collective behaviour and answer a long-standing open question in Myxococcus development by describing how motile cell groups can remain statistically fixed in a spatial location. PMID:26246416

Low-Temperature Wet Conformal Nickel Silicide Deposition for Transistor Technology through an Organometallic Approach.

PubMed

Lin, Tsung-Han; Margossian, Tigran; De Marchi, Michele; Thammasack, Maxime; Zemlyanov, Dmitry; Kumar, Sudhir; Jagielski, Jakub; Zheng, Li-Qing; Shih, Chih-Jen; Zenobi, Renato; De Micheli, Giovanni; Baudouin, David; Gaillardon, Pierre-Emmanuel; Copéret, Christophe

2017-02-08

The race for performance of integrated circuits is nowadays facing a downscale limitation. To overpass this nanoscale limit, modern transistors with complex geometries have flourished, allowing higher performance and energy efficiency. Accompanying this breakthrough, challenges toward high-performance devices have emerged on each significant step, such as the inhomogeneous coverage issue and thermal-induced short circuit issue of metal silicide formation. In this respect, we developed a two-step organometallic approach for nickel silicide formation under near-ambient temperature. Transmission electron and atomic force microscopy show the formation of a homogeneous and conformal layer of NiSi x on pristine silicon surface. Post-treatment decreases the carbon content to a level similar to what is found for the original wafer (∼6%). X-ray photoelectron spectroscopy also reveals an increasing ratio of Si content in the layer after annealing, which is shown to be NiSi 2 according to X-ray absorption spectroscopy investigation on a Si nanoparticle model. I-V characteristic fitting reveals that this NiSi 2 layer exhibits a competitive Schottky barrier height of 0.41 eV and series resistance of 8.5 Ω, thus opening an alternative low-temperature route for metal silicide formation on advanced devices.

Enantioselective Ring Opening of Epoxides with 4-Methoxyphenol Catalyzed by Gallium Heterobimetallic Complexes: An Efficient Method for the Synthesis of Optically Active 1,2-Diol Monoethers.

PubMed

Iida, Takehiko; Yamamoto, Noriyoshi; Matsunaga, Shigeki; Woo, Hee-Gweon; Shibasaki, Masakatsu

1998-09-04

Useful chiral building blocks such as 1,2-diols can be obtained by the enantioselective ring opening of achiral epoxides with oxygen nucleophiles. The ring opening is carried out effectively (up to 94 % ee) with 4-methoxyphenol and catalytic amounts of gallium complexes. The novel complex GaSO 1 displays a particularly high catalytic activity. © 1998 WILEY-VCH Verlag GmbH, Weinheim, Fed. Rep. of Germany.

Kissing loop interaction in adenine riboswitch: insights from umbrella sampling simulations.

PubMed

Di Palma, Francesco; Bottaro, Sandro; Bussi, Giovanni

2015-01-01

Riboswitches are cis-acting regulatory RNA elements prevalently located in the leader sequences of bacterial mRNA. An adenine sensing riboswitch cis-regulates adeninosine deaminase gene (add) in Vibrio vulnificus. The structural mechanism regulating its conformational changes upon ligand binding mostly remains to be elucidated. In this open framework it has been suggested that the ligand stabilizes the interaction of the distal "kissing loop" complex. Using accurate full-atom molecular dynamics with explicit solvent in combination with enhanced sampling techniques and advanced analysis methods it could be possible to provide a more detailed perspective on the formation of these tertiary contacts. In this work, we used umbrella sampling simulations to study the thermodynamics of the kissing loop complex in the presence and in the absence of the cognate ligand. We enforced the breaking/formation of the loop-loop interaction restraining the distance between the two loops. We also assessed the convergence of the results by using two alternative initialization protocols. A structural analysis was performed using a novel approach to analyze base contacts. Contacts between the two loops were progressively lost when larger inter-loop distances were enforced. Inter-loop Watson-Crick contacts survived at larger separation when compared with non-canonical pairing and stacking interactions. Intra-loop stacking contacts remained formed upon loop undocking. Our simulations qualitatively indicated that the ligand could stabilize the kissing loop complex. We also compared with previously published simulation studies. Kissing complex stabilization given by the ligand was compatible with available experimental data. However, the dependence of its value on the initialization protocol of the umbrella sampling simulations posed some questions on the quantitative interpretation of the results and called for better converged enhanced sampling simulations.

The HIP2~Ubiquitin Conjugate Forms a Non-Compact Monomeric Thioester during Di-Ubiquitin Synthesis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cook, Benjamin W.; Barber, Kathryn R.; Shilton, Brian H.

2015-03-23

Polyubiquitination is a post-translational event used to control the degradation of damaged or unwanted proteins by modifying the target protein with a chain of ubiquitin molecules. One potential mechanism for the assembly of polyubiquitin chains involves the dimerization of an E2 conjugating enzyme allowing conjugated ubiquitin molecules to be put into close proximity to assist reactivity. HIP2 (UBE2K) and Ubc1 (yeast homolog of UBE2K) are unique E2 conjugating enzymes that each contain a C-terminal UBA domain attached to their catalytic domains, and they have basal E3-independent polyubiquitination activity. Although the isolated enzymes are monomeric, polyubiquitin formation activity assays show thatmore » both can act as ubiquitin donors or ubiquitin acceptors when in the activated thioester conjugate suggesting dimerization of the E2-ubiquitin conjugates. Stable disulfide complexes, analytical ultracentrifugation and small angle x-ray scattering were used to show that the HIP2-Ub and Ubc1-Ub thioester complexes remain predominantly monomeric in solution. Models of the HIP2-Ub complex derived from SAXS data show the complex is not compact but instead forms an open or backbent conformation similar to UbcH5b~Ub or Ubc13~Ub where the UBA domain and covalently attached ubiquitin reside on opposite ends of the catalytic domain. Activity assays showed that full length HIP2 exhibited a five-fold increase in the formation rate of di-ubiquitin compared to a HIP2 lacking the UBA domain. This difference was not observed for Ubc1 and may be attributed to the closer proximity of the UBA domain in HIP2 to the catalytic core than for Ubc1.« less

Research on Visualization of Ground Laser Radar Data Based on Osg

NASA Astrophysics Data System (ADS)

Huang, H.; Hu, C.; Zhang, F.; Xue, H.

2018-04-01

Three-dimensional (3D) laser scanning is a new advanced technology integrating light, machine, electricity, and computer technologies. It can conduct 3D scanning to the whole shape and form of space objects with high precision. With this technology, you can directly collect the point cloud data of a ground object and create the structure of it for rendering. People use excellent 3D rendering engine to optimize and display the 3D model in order to meet the higher requirements of real time realism rendering and the complexity of the scene. OpenSceneGraph (OSG) is an open source 3D graphics engine. Compared with the current mainstream 3D rendering engine, OSG is practical, economical, and easy to expand. Therefore, OSG is widely used in the fields of virtual simulation, virtual reality, science and engineering visualization. In this paper, a dynamic and interactive ground LiDAR data visualization platform is constructed based on the OSG and the cross-platform C++ application development framework Qt. In view of the point cloud data of .txt format and the triangulation network data file of .obj format, the functions of 3D laser point cloud and triangulation network data display are realized. It is proved by experiments that the platform is of strong practical value as it is easy to operate and provides good interaction.

Application of the unified mask data format based on OASIS for VSB EB writers

NASA Astrophysics Data System (ADS)

Suzuki, Toshio; Hirumi, Junji; Suga, Osamu

2005-11-01

Mask data preparation (MDP) for modern mask manufacturing becomes a complex process because many kinds of EB data formats are used in mask makers and EB data files continue to become bigger by the application of RET. Therefore we developed a unified mask pattern data format named "OASIS.VSB1" and a job deck format named "MALY2" for Variable-Shaped-Beam (VSB) EB writers. OASIS.VSB is the mask pattern data format based on OASISTM 3 (Open Artwork System Interchange Standard) released as a successive format to GDSII by SEMI. We defined restrictions on OASIS for VSB EB writers to input OASIS.VSB data directly to VSB EB writers just like the native EB data. OASIS.VSB specification and MALY specification have been disclosed to the public and will become a SEMI standard in the near future. We started to promote the spread activities of OASIS.VSB and MALY. For practical use of OASIS.VSB and MALY, we are discussing the infrastructure system of MDP processing using OASIS.VSB and MALY with mask makers, VSB EB makers, and device makers. We are also discussing the tools for the infrastructure system with EDA vendors. The infrastructure system will enable TAT, the man-hour, and the cost in MDP to be reduced. In this paper, we propose the plan of the infrastructure system of MDP processing using OASIS.VSB and MALY as an application of OASIS.VSB and MALY.

Formation, Migration, and Reactivity of Au CO Complexes on Gold Surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Jun; McEntee, Monica; Tang, Wenjie

2016-01-12

Here, we report experimental as well as theoretical evidence that suggests Au CO complex formation upon the exposure of CO to active sites (step edges and threading dislocations) on a Au(111) surface. Room-temperature scanning tunneling microscopy (STM), X-ray photoelectron spectroscopy, transmission infrared spectroscopy, and density functional theory calculations point to Au CO complex formation and migration. Room-temperature STM of the Au(111) surface at CO pressures in the range from 10^ 8 to 10^ 4 Torr (dosage up to 10^6 langmuir) indicates Au atom extraction from dislocation sites of the herringbone reconstruction, mobile Au CO complex formation and diffusion, and Aumore » adatom cluster formation on both elbows and step edges on the Au surface. The formation and mobility of the Au CO complex result from the reduced Au Au bonding at elbows and step edges leading to stronger Au CO bonding and to the formation of a more positively charged CO (CO +) on Au. These studies indicate that the mobile Au CO complex is involved in the Au nanoparticle formation and reactivity, and that the positive charge on CO increases due to the stronger adsorption of CO at Au sites with lower coordination numbers.« less

Comparing Two Cooperative Small Group Formats Used with Physical Therapy and Medical Students

ERIC Educational Resources Information Center

D'Eon, Marcel; Proctor, Peggy; Reeder, Bruce

2007-01-01

This study compared "Structured Controversy" (a semi-formal debate like small group activity) with a traditional open discussion format for medical and physical therapy students. We found that those students who had participated in Structured Controversy changed their personal opinion on the topic more than those who were in the Open Discussion…

KSC-07pd1068

NASA Image and Video Library

2007-05-07

KENNEDY SPACE CENTER, FLA. -- U.S. Air Force Thunderbird F-16 jets fly in formation past the Vehicle Assembly Building in the Industrial Area of Kennedy Space Center. The purpose of the flyover was to photograph the planes at KSC for promotional purposes. The Kennedy Space Center Visitor Complex will host the inaugural World Space Expo from Nov. 3 to 11, featuring an aerial salute by the Thunderbirds on its opening weekend. The Expo will create one of the largest displays of space artifacts, hardware and personalities ever assembled in one location with the objective to inspire, educate and engage the public by highlighting the achievements and benefits of space exploration. Photo credit: U.S. Air Force photograph by TSgt Justin D. Pyle

KSC-07pd1069

NASA Image and Video Library

2007-05-07

KENNEDY SPACE CENTER, FLA. -- U.S. Air Force Thunderbird F-16 jets fly in formation past the Vehicle Assembly Building in the Industrial Area of Kennedy Space Center. The purpose of the flyover was to photograph the planes at KSC for promotional purposes. The Kennedy Space Center Visitor Complex will host the inaugural World Space Expo from Nov. 3 to 11, featuring an aerial salute by the Thunderbirds on its opening weekend. The Expo will create one of the largest displays of space artifacts, hardware and personalities ever assembled in one location with the objective to inspire, educate and engage the public by highlighting the achievements and benefits of space exploration. Photo credit: U.S. Air Force photograph by TSgt Justin D. Pyle

Consistent multiphysics simulation of a central tower CSP plant as applied to ISTORE

NASA Astrophysics Data System (ADS)

Votyakov, Evgeny V.; Papanicolas, Costas N.

2017-06-01

We present a unified consistent multiphysics approach to model a central tower CSP plant. The framework for the model includes Monte Carlo ray tracing (RT) and computational fluid dynamics (CFD) components utilizing the OpenFOAM C++ software library. The RT part works effectively with complex surfaces of engineering design given in CAD formats. The CFD simulation, which is based on 3D Navier-Stokes equations, takes into account all possible heat transfer mechanisms: radiation, conduction, and convection. Utilizing this package, the solar field of the experimental Platform for Research, Observation, and TEchnological Applications in Solar Energy (PROTEAS) and the Integrated STOrage and Receiver (ISTORE), developed at the Cyprus Institute, are being examined.

Structural changes in the S 3 state of the oxygen evolving complex in photosystem II

DOE PAGES

Hatakeyama, Makoto; Ogata, Koji; Fujii, Katsushi; ...

2016-03-19

The S 3 state of the Mn 4CaO 5-cluster in photosystem II was investigated by DFT calculations and compared with EXAFS data. Considering previously proposed mechanism; a water molecule is inserted into an open coordination site of Mn upon S 2 to S 3 transition that becomes a substrate water, we examined if the water insertion is essential for the S 3 formation, or if one cannot eliminate other possible routes that do not require a water insertion at the S 3 stage. The novel S 3 state structure consisting of only short 2.7–2.8 Å MnMn distances was discussed.

Structural changes in the S 3 state of the oxygen evolving complex in photosystem II

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hatakeyama, Makoto; Ogata, Koji; Fujii, Katsushi

The S 3 state of the Mn 4CaO 5-cluster in photosystem II was investigated by DFT calculations and compared with EXAFS data. Considering previously proposed mechanism; a water molecule is inserted into an open coordination site of Mn upon S 2 to S 3 transition that becomes a substrate water, we examined if the water insertion is essential for the S 3 formation, or if one cannot eliminate other possible routes that do not require a water insertion at the S 3 stage. The novel S 3 state structure consisting of only short 2.7–2.8 Å MnMn distances was discussed.

EM structure of a helicase-loader complex depicting a 6:2 binding sub-stoichiometry from Geobacillus kaustophilus HTA426

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Yen-Chen; Naveen, Vankadari; Molecular Cell Biology, Taiwan International Graduate Program, Institute of Molecular Biology, Academia Sinica, and Graduate Institute of Life Sciences, National Defense Medical Center, Taipei, Taiwan

During DNA replication, bacterial helicase is recruited as a complex in association with loader proteins to unwind the parental duplex. Previous structural studies have reported saturated 6:6 helicase-loader complexes with different conformations. However, structural information on the sub-stoichiometric conformations of these previously-documented helicase-loader complexes remains elusive. Here, with the aid of single particle electron-microscopy (EM) image reconstruction, we present the Geobacillus kaustophilus HTA426 helicase-loader (DnaC-DnaI) complex with a 6:2 binding stoichiometry in the presence of ATPγS. In the 19 Å resolution EM map, the undistorted and unopened helicase ring holds a robust loader density above the C-terminal RecA-like domain. Meanwhile, themore » path of the central DNA binding channel appears to be obstructed by the reconstructed loader density, implying its potential role as a checkpoint conformation to prevent the loading of immature complex onto DNA. Our data also reveals that the bound nucleotides and the consequently induced conformational changes in the helicase hexamer are essential for active association with loader proteins. These observations provide fundamental insights into the formation of the helicase-loader complex in bacteria that regulates the DNA replication process. - Highlights: • Helicase-loader complex structure with 6:2 sub-stoichiometry is resolved by EM. • Helicase hexamer in 6:2 sub-stoichiometry is constricted and un-opened. • 6:2 binding ratio of helicase-loader complex could act as a DNA loading checkpoint. • Nucleotides stabilize helicase-loader complex at low protein concentrations.« less

Structural and functional features of formate hydrogen lyase, an enzyme of mixed-acid fermentation from Escherichia coli.

PubMed

Bagramyan, K; Trchounian, A

2003-11-01

Formate hydrogen lyase from Escherichia coli is a membrane-bound complex that oxidizes formic acid to carbon dioxide and molecular hydrogen. Under anaerobic growth conditions and fermentation of sugars (glucose), it exists in two forms. One form is constituted by formate dehydrogenase H and hydrogenase 3, and the other one is the same formate dehydrogenase and hydrogenase 4; the presence of small protein subunits, carriers of electrons, is also probable. Other proteins may also be involved in formation of the enzyme complex, which requires the presence of metal (nickel-cobalt). Its formation also depends on the external pH and the presence of formate. Activity of both forms requires F(0)F(1)-ATPase; this explains dependence of the complex functioning on proton-motive force. It is also possible that the formate hydrogen lyase complex will exhibit its own proton-translocating function.

Formation of metallic magnetic clusters in a Kondo-lattice metal: Evidence from an optical study

PubMed Central

Kovaleva, N. N.; Kugel, K. I.; Bazhenov, A. V.; Fursova, T. N.; Löser, W.; Xu, Y.; Behr, G.; Kusmartsev, F. V.

2012-01-01

Magnetic materials are usually divided into two classes: those with localised magnetic moments, and those with itinerant charge carriers. We present a comprehensive experimental (spectroscopic ellipsomerty) and theoretical study to demonstrate that these two types of magnetism do not only coexist but complement each other in the Kondo-lattice metal, Tb2PdSi3. In this material the itinerant charge carriers interact with large localised magnetic moments of Tb(4f) states, forming complex magnetic lattices at low temperatures, which we associate with self-organisation of magnetic clusters. The formation of magnetic clusters results in low-energy optical spectral weight shifts, which correspond to opening of the pseudogap in the conduction band of the itinerant charge carriers and development of the low- and high-spin intersite electronic transitions. This phenomenon, driven by self-trapping of electrons by magnetic fluctuations, could be common in correlated metals, including besides Kondo-lattice metals, Fe-based and cuprate superconductors. PMID:23189239

Atomistic to continuum modeling of solidification microstructures

DOE PAGES

Karma, Alain; Tourret, Damien

2015-09-26

We summarize recent advances in modeling of solidification microstructures using computational methods that bridge atomistic to continuum scales. We first discuss progress in atomistic modeling of equilibrium and non-equilibrium solid–liquid interface properties influencing microstructure formation, as well as interface coalescence phenomena influencing the late stages of solidification. The latter is relevant in the context of hot tearing reviewed in the article by M. Rappaz in this issue. We then discuss progress to model microstructures on a continuum scale using phase-field methods. We focus on selected examples in which modeling of 3D cellular and dendritic microstructures has been directly linked tomore » experimental observations. Finally, we discuss a recently introduced coarse-grained dendritic needle network approach to simulate the formation of well-developed dendritic microstructures. The approach reliably bridges the well-separated scales traditionally simulated by phase-field and grain structure models, hence opening new avenues for quantitative modeling of complex intra- and inter-grain dynamical interactions on a grain scale.« less

Evolutionary dynamics of 3D genome architecture following polyploidization in cotton.

PubMed

Wang, Maojun; Wang, Pengcheng; Lin, Min; Ye, Zhengxiu; Li, Guoliang; Tu, Lili; Shen, Chao; Li, Jianying; Yang, Qingyong; Zhang, Xianlong

2018-02-01

The formation of polyploids significantly increases the complexity of transcriptional regulation, which is expected to be reflected in sophisticated higher-order chromatin structures. However, knowledge of three-dimensional (3D) genome structure and its dynamics during polyploidization remains poor. Here, we characterize 3D genome architectures for diploid and tetraploid cotton, and find the existence of A/B compartments and topologically associated domains (TADs). By comparing each subgenome in tetraploids with its extant diploid progenitor, we find that genome allopolyploidization has contributed to the switching of A/B compartments and the reorganization of TADs in both subgenomes. We also show that the formation of TAD boundaries during polyploidization preferentially occurs in open chromatin, coinciding with the deposition of active chromatin modification. Furthermore, analysis of inter-subgenomic chromatin interactions has revealed the spatial proximity of homoeologous genes, possibly associated with their coordinated expression. This study advances our understanding of chromatin organization in plants and sheds new light on the relationship between 3D genome evolution and transcriptional regulation.

Re-wiring of energy metabolism promotes viability during hyperreplication stress in E. coli

PubMed Central

Campion, Christopher; Weimann, Allan

2017-01-01

Chromosome replication in Escherichia coli is initiated by DnaA. DnaA binds ATP which is essential for formation of a DnaA-oriC nucleoprotein complex that promotes strand opening, helicase loading and replisome assembly. Following initiation, DnaAATP is converted to DnaAADP primarily by the Regulatory Inactivation of DnaA process (RIDA). In RIDA deficient cells, DnaAATP accumulates leading to uncontrolled initiation of replication and cell death by accumulation of DNA strand breaks. Mutations that suppress RIDA deficiency either dampen overinitiation or permit growth despite overinitiation. We characterize mutations of the last group that have in common that distinct metabolic routes are rewired resulting in the redirection of electron flow towards the cytochrome bd-1. We propose a model where cytochrome bd-1 lowers the formation of reactive oxygen species and hence oxidative damage to the DNA in general. This increases the processivity of replication forks generated by overinitiation to a level that sustains viability. PMID:28129339

δ-COP contains a helix C-terminal to its longin domain key to COPI dynamics and function

PubMed Central

Arakel, Eric C.; Richter, Kora P.; Clancy, Anne; Schwappach, Blanche

2016-01-01

Membrane recruitment of coatomer and formation of coat protein I (COPI)-coated vesicles is crucial to homeostasis in the early secretory pathway. The conformational dynamics of COPI during cargo capture and vesicle formation is incompletely understood. By scanning the length of δ-COP via functional complementation in yeast, we dissect the domains of the δ-COP subunit. We show that the μ-homology domain is dispensable for COPI function in the early secretory pathway, whereas the N-terminal longin domain is essential. We map a previously uncharacterized helix, C-terminal to the longin domain, that is specifically required for the retrieval of HDEL-bearing endoplasmic reticulum-luminal residents. It is positionally analogous to an unstructured linker that becomes helical and membrane-facing in the open form of the AP2 clathrin adaptor complex. Based on the amphipathic nature of the critical helix it may probe the membrane for lipid packing defects or mediate interaction with cargo and thus contribute to stabilizing membrane-associated coatomer. PMID:27298352

Spontaneous formation of nanoparticle stripe patterns through dewetting

NASA Astrophysics Data System (ADS)

Huang, Jiaxing; Kim, Franklin; Tao, Andrea R.; Connor, Stephen; Yang, Peidong

2005-12-01

Significant advancement has been made in nanoparticle research, with synthetic techniques extending over a wide range of materials with good control over particle size and shape. A grand challenge is assembling and positioning the nanoparticles in desired locations to construct complex, higher-order functional structures. Controlled positioning of nanoparticles has been achieved in pre-defined templates fabricated by top-down approaches. A self-assembly method, however, is highly desirable because of its simplicity and compatibility with heterogeneous integration processes. Here we report on the spontaneous formation of ordered gold and silver nanoparticle stripe patterns on dewetting a dilute film of polymer-coated nanoparticles floating on a water surface. Well-aligned stripe patterns with tunable orientation, thickness and periodicity at the micrometre scale were obtained by transferring nanoparticles from a floating film onto a substrate in a dip-coating fashion. This facile technique opens up a new avenue for lithography-free patterning of nanoparticle arrays for various applications including, for example, multiplexed surface-enhanced Raman substrates and templated fabrication of higher-order nanostructures.

Formation of unprecedented actinidecarbon triple bonds in uranium methylidyne molecules

PubMed Central

Lyon, Jonathan T.; Hu, Han-Shi; Andrews, Lester; Li, Jun

2007-01-01

Chemistry of the actinide elements represents a challenging yet vital scientific frontier. Development of actinide chemistry requires fundamental understanding of the relative roles of actinide valence-region orbitals and the nature of their chemical bonding. We report here an experimental and theoretical investigation of the uranium methylidyne molecules X3UCH (X = F, Cl, Br), F2ClUCH, and F3UCF formed through reactions of laser-ablated uranium atoms and trihalomethanes or carbon tetrafluoride in excess argon. By using matrix infrared spectroscopy and relativistic quantum chemistry calculations, we have shown that these actinide complexes possess relatively strong UC triple bonds between the U 6d-5f hybrid orbitals and carbon 2s-2p orbitals. Electron-withdrawing ligands are critical in stabilizing the U(VI) oxidation state and sustaining the formation of uranium multiple bonds. These unique UC-bearing molecules are examples of the long-sought actinide-alkylidynes. This discovery opens the door to the rational synthesis of triple-bonded actinidecarbon compounds. PMID:18024591

NASA-IGES Translator and Viewer

NASA Technical Reports Server (NTRS)

Chou, Jin J.; Logan, Michael A.

1995-01-01

NASA-IGES Translator (NIGEStranslator) is a batch program that translates a general IGES (Initial Graphics Exchange Specification) file to a NASA-IGES-Nurbs-Only (NINO) file. IGES is the most popular geometry exchange standard among Computer Aided Geometric Design (CAD) systems. NINO format is a subset of IGES, implementing the simple and yet the most popular NURBS (Non-Uniform Rational B-Splines) representation. NIGEStranslator converts a complex IGES file to the simpler NINO file to simplify the tasks of CFD grid generation for models in CAD format. The NASA-IGES Viewer (NIGESview) is an Open-Inventor-based, highly interactive viewer/ editor for NINO files. Geometry in the IGES files can be viewed, copied, transformed, deleted, and inquired. Users can use NIGEStranslator to translate IGES files from CAD systems to NINO files. The geometry then can be examined with NIGESview. Extraneous geometries can be interactively removed, and the cleaned model can be written to an IGES file, ready to be used in grid generation.

Brainhack: a collaborative workshop for the open neuroscience community.

PubMed

Cameron Craddock, R; S Margulies, Daniel; Bellec, Pierre; Nolan Nichols, B; Alcauter, Sarael; A Barrios, Fernando; Burnod, Yves; J Cannistraci, Christopher; Cohen-Adad, Julien; De Leener, Benjamin; Dery, Sebastien; Downar, Jonathan; Dunlop, Katharine; R Franco, Alexandre; Seligman Froehlich, Caroline; J Gerber, Andrew; S Ghosh, Satrajit; J Grabowski, Thomas; Hill, Sean; Sólon Heinsfeld, Anibal; Matthew Hutchison, R; Kundu, Prantik; R Laird, Angela; Liew, Sook-Lei; J Lurie, Daniel; G McLaren, Donald; Meneguzzi, Felipe; Mennes, Maarten; Mesmoudi, Salma; O'Connor, David; H Pasaye, Erick; Peltier, Scott; Poline, Jean-Baptiste; Prasad, Gautam; Fraga Pereira, Ramon; Quirion, Pierre-Olivier; Rokem, Ariel; S Saad, Ziad; Shi, Yonggang; C Strother, Stephen; Toro, Roberto; Q Uddin, Lucina; D Van Horn, John; W Van Meter, John; C Welsh, Robert; Xu, Ting

2016-01-01

Brainhack events offer a novel workshop format with participant-generated content that caters to the rapidly growing open neuroscience community. Including components from hackathons and unconferences, as well as parallel educational sessions, Brainhack fosters novel collaborations around the interests of its attendees. Here we provide an overview of its structure, past events, and example projects. Additionally, we outline current innovations such as regional events and post-conference publications. Through introducing Brainhack to the wider neuroscience community, we hope to provide a unique conference format that promotes the features of collaborative, open science.

Rapid assessment of human amylin aggregation and its inhibition by copper(II) ions by laser ablation electrospray ionization mass spectrometry with ion mobility separation

DOE PAGES

Li, Hang; Ha, Emmeline; Donaldson, Robert P.; ...

2015-09-09

Native electrospray ionization (ESI) mass spectrometry (MS) is often used to monitor noncovalent complex formation between peptides and ligands. The relatively low throughput of this technique, however, is not compatible with extensive screening. Laser ablation electrospray ionization (LAESI) MS combined with ion mobility separation (IMS) can analyze complex formation and provide conformation information within a matter of seconds. Islet amyloid polypeptide (IAPP) or amylin, a 37-amino acid residue peptide, is produced in pancreatic beta-cells through proteolytic cleavage of its prohormone. Both amylin and its precursor can aggregate and produce toxic oligomers and fibrils leading to cell death in the pancreasmore » that can eventually contribute to the development of type 2 diabetes mellitus. The inhibitory effect of the copper(II) ion on amylin aggregation has been recently discovered, but details of the interaction remain unknown. Finding other more physiologically tolerated approaches requires large scale screening of potential inhibitors. In this paper, we demonstrate that LAESI-IMS-MS can reveal the binding stoichiometry, copper oxidation state, and the dissociation constant of human amylin–copper(II) complex. The conformations of hIAPP in the presence of copper(II) ions were also analyzed by IMS, and preferential association between the β-hairpin amylin monomer and the metal ion was found. The copper(II) ion exhibited strong association with the —HSSNN– residues of the amylin. In the absence of copper(II), amylin dimers were detected with collision cross sections consistent with monomers of β-hairpin conformation. When copper(II) was present in the solution, no dimers were detected. Thus, the copper(II) ions disrupt the association pathway to the formation of β-sheet rich amylin fibrils. Using LAESI-IMS-MS for the assessment of amylin–copper(II) interactions demonstrates the utility of this technique for the high-throughput screening of potential inhibitors of amylin oligomerization and fibril formation. Finally and more generally, this rapid technique opens the door for high-throughput screening of potential inhibitors of amyloid protein aggregation.« less

NeoAnalysis: a Python-based toolbox for quick electrophysiological data processing and analysis.

PubMed

Zhang, Bo; Dai, Ji; Zhang, Tao

2017-11-13

In a typical electrophysiological experiment, especially one that includes studying animal behavior, the data collected normally contain spikes, local field potentials, behavioral responses and other associated data. In order to obtain informative results, the data must be analyzed simultaneously with the experimental settings. However, most open-source toolboxes currently available for data analysis were developed to handle only a portion of the data and did not take into account the sorting of experimental conditions. Additionally, these toolboxes require that the input data be in a specific format, which can be inconvenient to users. Therefore, the development of a highly integrated toolbox that can process multiple types of data regardless of input data format and perform basic analysis for general electrophysiological experiments is incredibly useful. Here, we report the development of a Python based open-source toolbox, referred to as NeoAnalysis, to be used for quick electrophysiological data processing and analysis. The toolbox can import data from different data acquisition systems regardless of their formats and automatically combine different types of data into a single file with a standardized format. In cases where additional spike sorting is needed, NeoAnalysis provides a module to perform efficient offline sorting with a user-friendly interface. Then, NeoAnalysis can perform regular analog signal processing, spike train, and local field potentials analysis, behavioral response (e.g. saccade) detection and extraction, with several options available for data plotting and statistics. Particularly, it can automatically generate sorted results without requiring users to manually sort data beforehand. In addition, NeoAnalysis can organize all of the relevant data into an informative table on a trial-by-trial basis for data visualization. Finally, NeoAnalysis supports analysis at the population level. With the multitude of general-purpose functions provided by NeoAnalysis, users can easily obtain publication-quality figures without writing complex codes. NeoAnalysis is a powerful and valuable toolbox for users doing electrophysiological experiments.

OMERO and Bio-Formats 5: flexible access to large bioimaging datasets at scale

NASA Astrophysics Data System (ADS)

Moore, Josh; Linkert, Melissa; Blackburn, Colin; Carroll, Mark; Ferguson, Richard K.; Flynn, Helen; Gillen, Kenneth; Leigh, Roger; Li, Simon; Lindner, Dominik; Moore, William J.; Patterson, Andrew J.; Pindelski, Blazej; Ramalingam, Balaji; Rozbicki, Emil; Tarkowska, Aleksandra; Walczysko, Petr; Allan, Chris; Burel, Jean-Marie; Swedlow, Jason

2015-03-01

The Open Microscopy Environment (OME) has built and released Bio-Formats, a Java-based proprietary file format conversion tool and OMERO, an enterprise data management platform under open source licenses. In this report, we describe new versions of Bio-Formats and OMERO that are specifically designed to support large, multi-gigabyte or terabyte scale datasets that are routinely collected across most domains of biological and biomedical research. Bio- Formats reads image data directly from native proprietary formats, bypassing the need for conversion into a standard format. It implements the concept of a file set, a container that defines the contents of multi-dimensional data comprised of many files. OMERO uses Bio-Formats to read files natively, and provides a flexible access mechanism that supports several different storage and access strategies. These new capabilities of OMERO and Bio-Formats make them especially useful for use in imaging applications like digital pathology, high content screening and light sheet microscopy that create routinely large datasets that must be managed and analyzed.

C-Cbl reverses HER2-mediated tamoxifen resistance in human breast cancer cells.

PubMed

Li, Wei; Xu, Ling; Che, Xiaofang; Li, Haizhou; Zhang, Ye; Song, Na; Wen, Ti; Hou, Kezuo; Yang, Yi; Zhou, Lu; Xin, Xing; Xu, Lu; Zeng, Xue; Shi, Sha; Liu, Yunpeng; Qu, Xiujuan; Teng, Yuee

2018-05-02

Tamoxifen is a frontline therapy for estrogen receptor (ER)-positive breast cancer in premenopausal women. However, many patients develop resistance to tamoxifen, and the mechanism underlying tamoxifen resistance is not well understood. Here we examined whether ER-c-Src-HER2 complex formation is involved in tamoxifen resistance. MTT and colony formation assays were used to measure cell viability and proliferation. Western blot was used to detect protein expression and protein complex formations were detected by immunoprecipitation and immunofluorescence. SiRNA was used to examine the function of HER2 in of BT474 cells. An in vivo xenograft animal model was established to examine the role of c-Cbl in tumor growth. MTT and colony formation assay showed that BT474 cells are resistant to tamoxifen and T47D cells are sensitive to tamoxifen. Immunoprecipitation experiments revealed ER-c-Src-HER2 complex formation in BT474 cells but not in T47D cells. However, ER-c-Src-HER2 complex formation was detected after overexpressing HER2 in T47D cells and these cells were more resistant to tamoxifen. HER2 knockdown by siRNA in BT474 cells reduced ER-c-Src-HER2 complex formation and reversed tamoxifen resistance. ER-c-Src-HER2 complex formation was also disrupted and tamoxifen resistance was reversed in BT474 cells by the c-Src inhibitor PP2 and HER2 antibody trastuzumab. Nystatin, a lipid raft inhibitor, reduced ER-c-Src-HER2 complex formation and partially reversed tamoxifen resistance. ER-c-Src-HER2 complex formation was disrupted by overexpression of c-Cbl but not by the c-Cbl ubiquitin ligase mutant. In addition, c-Cbl could reverse tamoxifen resistance in BT474 cells, but the ubiquitin ligase mutant had no effect. The effect of c-Cbl was validated in BT474 tumor-bearing nude mice in vivo. Immunofluorescence also revealed ER-c-Src-HER2 complex formation was reduced in tumor tissues of nude mice with c-Cbl overexpression. Our results suggested that c-Cbl can reverse tamoxifen resistance in HER2-overexpressing breast cancer cells by inhibiting the formation of the ER-c-Src-HER2 complex.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ingargiola, A.; Laurence, T. A.; Boutelle, R.

We introduce Photon-HDF5, an open and efficient file format to simplify exchange and long term accessibility of data from single-molecule fluorescence experiments based on photon-counting detectors such as single-photon avalanche diode (SPAD), photomultiplier tube (PMT) or arrays of such detectors. The format is based on HDF5, a widely used platform- and language-independent hierarchical file format for which user-friendly viewers are available. Photon-HDF5 can store raw photon data (timestamp, channel number, etc) from any acquisition hardware, but also setup and sample description, information on provenance, authorship and other metadata, and is flexible enough to include any kind of custom data. Themore » format specifications are hosted on a public website, which is open to contributions by the biophysics community. As an initial resource, the website provides code examples to read Photon-HDF5 files in several programming languages and a reference python library (phconvert), to create new Photon-HDF5 files and convert several existing file formats into Photon-HDF5. As a result, to encourage adoption by the academic and commercial communities, all software is released under the MIT open source license.« less

Structural elements of the Sulu Sea, Philippines

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hinz, K.; Block, M.; Kudrass, H.R.

1994-07-01

The structure and tectonic history of the Sulu Sea are described on the basis of seismic reflection data combined with the findings of onshore and offshore geological studies, and the results of ODP Leg 124 drilling. Closing of a hypothetical Mesozoic proto-South China Sea associated with the formation of oceanic crustal splinters in the late Eocene followed by southward subduction and, in turn, progressive collision of the north Palawan continental terrane with the micro-continental Borneo plate since the middle Miocene, resulted in the formation of the structurally complex Sulu-Borneo collision belt. The latter comprises north Sabah, southern and central Palawan,more » and the northwest Sulu basin. Fracturing of the Borneo micro-continental plate into the Sulu and Cagayan ridges initiated the opening of the southeast Sulu basin during the late Oligocene through the early Miocene. Collision of the north Palawan continental terrane with Cagayan Ridge in the late early Miocene and oblique collision of these blocks with the central Philippines resulted in the still ongoing closing of the southeast Sulu basin since the middle or late Miocene. Closing of the southeast Sulu basin began with the formation of an oceanic crustal slab.« less

Functional microporous materials of metal carboxylate: Gas-occlusion properties and catalytic activities

NASA Astrophysics Data System (ADS)

Mori, Wasuke; Sato, Tomohiko; Ohmura, Tesushi; Nozaki Kato, Chika; Takei, Tohru

2005-08-01

Copper(II) terephthalate is the first transition metal complex found capable of adsorbing gases. This complex has opened the new field of adsorbent complex chemistry. It is recognized as the lead complex in the construction of microporous complexes. This specific system has been expanded to a systematic series of derivatives of other isomorphous transition metals, molybdenum(II), ruthenium(II, III), and rhodium(II). These complexes with open frameworks are widely recognized as very useful materials for applications to catalysis, separation at molecular level, and gas storage.

Transcription activation by NtcA and 2-oxoglutarate of three genes involved in heterocyst differentiation in the cyanobacterium Anabaena sp. strain PCC 7120.

PubMed

Valladares, Ana; Flores, Enrique; Herrero, Antonia

2008-09-01

In Anabaena sp. strain PCC 7120, differentiation of heterocysts takes place in response to the external cue of combined nitrogen deprivation, allowing the organism to fix atmospheric nitrogen in oxic environments. NtcA, a global transcriptional regulator of cyanobacteria, is required for activation of the expression of multiple genes involved in heterocyst differentiation, including key regulators that are specific to the process. We have set up a fully defined in vitro system, which includes the purified Anabaena RNA polymerase, and have studied the effects of NtcA and its signaling effector 2-oxoglutarate on RNA polymerase binding, open complex formation, and transcript production from promoters of the hetC, nrrA, and devB genes that are activated by NtcA at different stages of heterocyst differentiation. Both RNA polymerase and NtcA could specifically bind to the target DNA in the absence of any effector. 2-Oxoglutarate had a moderate positive effect on NtcA binding, and NtcA had a limited positive effect on RNA polymerase recruitment at the promoters. However, a stringent requirement of both NtcA and 2-oxoglutarate was observed for the detection of open complexes and transcript production at the three investigated promoters. These results support a key role for 2-oxoglutarate in transcription activation in the developing heterocyst.

The behaviour of boron in a peraluminous granite-pegmatite system and associated hydrothermal solutions: a melt and fluid-inclusion study

NASA Astrophysics Data System (ADS)

Thomas, Rainer; Förster, Hans-Jürgen; Heinrich, Wilhelm

2002-09-01

Detailed analyses of melt and fluid inclusions combined with an electron-microprobe survey of boron-bearing minerals reveal the evolution of boron in a highly evolved peraluminous granite-pegmatite complex and the associated high- and medium-temperature ore-forming hydrothermal fluids (Ehrenfriedersdorf, Erzgebirge, Germany). Melt inclusions in granite represent embryonic pegmatite-forming melts containing about 10 wt% H2O and 1.8 wt% B2O3. These melts are also enriched in F, P, and other incompatible elements such as Be, Sn, Rb, and Cs. Ongoing differentiation and volatile enrichment drove the system into a solvus, where two pegmatite-forming melts coexisted. The critical point is at about 712 °C, 100 MPa, 20 wt% H2O and 4.1 wt% B2O3. Cooling and concomitant fractional crystallisation from 700 to 500 °C induced development of two conjugate melts, an H2O-poor (A-melt) and an H2O-rich melt (B-melt) along the opening solvus. Boron is a major element in both melts and is preferentially partitioned into the H2O-rich melt. Temperature-dependent distribution coefficients $ D{boron}{{B - melt/A - melt}} $ are 1.3 at 650 °C, 1.5 at 600 °C, and 1.8 at 500 °C. In both melts, boron concentrations decreased during cooling because of exsolution of a boron-rich hypersaline brine throughout the pegmatitic stage. Boromuscovite containing up to 8.5 wt% was another sink for boron at this stage. The end of the melt-dominated pegmatitic stage was attained at a solidus temperature of around 490 °C. Fluid inclusions of the hydrothermal stage reveal trapping temperatures of 480 to 370 °C, along with varying densities and highly variable B2O3 contents ranging from 0.20 to 2.94 wt%. A boiling system evolved, indicating a complex interplay between closed- and open-system behaviour. Pressure switched from lithostatic to hydrostatic and back, generating hydrothermal convection cells where meteoric waters were introduced and mixed with magmatic fluids. Boron-rich solutions originated from magmatic fluids, whereas boron-depleted fluids were mainly of meteoric origin. This highlights the potential of boron for discriminating fluids of different origin. Tin is continuously enriched during the evolution because tin and boron are cross-linked by formation of boron-, fluorine- and tin-fluorine-bearing complexes and is finally deposited within quartz-cassiterite veins during the transition from closed- to open-system behaviour. Boron does not only trace the complex evolution of the Ehrenfriedersdorf complex but exerts, together with H2O, F and P, an important control on the physical and chemical properties of pegmatite-forming melts, and particularly on the formation of a two-melt solvus at low pressure. We discuss this with respect to experimental results on H2O solubility and the critical behaviour of the haplogranite-water system which contained variable concentrations of volatiles.

The behaviour of boron in a peraluminous granite-pegmatite system and associated hydrothermal solutions: a melt and fluid-inclusion study

NASA Astrophysics Data System (ADS)

Thomas, Rainer; Förster, Hans-Jürgen; Heinrich, Wilhelm

Detailed analyses of melt and fluid inclusions combined with an electron-microprobe survey of boron-bearing minerals reveal the evolution of boron in a highly evolved peraluminous granite-pegmatite complex and the associated high- and medium-temperature ore-forming hydrothermal fluids (Ehrenfriedersdorf, Erzgebirge, Germany). Melt inclusions in granite represent embryonic pegmatite-forming melts containing about 10 wt% H2O and 1.8 wt% B2O3. These melts are also enriched in F, P, and other incompatible elements such as Be, Sn, Rb, and Cs. Ongoing differentiation and volatile enrichment drove the system into a solvus, where two pegmatite-forming melts coexisted. The critical point is at about 712 °C, 100 MPa, 20 wt% H2O and 4.1 wt% B2O3. Cooling and concomitant fractional crystallisation from 700 to 500 °C induced development of two conjugate melts, an H2O-poor (A-melt) and an H2O-rich melt (B-melt) along the opening solvus. Boron is a major element in both melts and is preferentially partitioned into the H2O-rich melt. Temperature-dependent distribution coefficients $ D{boron}{{B - melt/A - melt}} $ are 1.3 at 650 °C, 1.5 at 600 °C, and 1.8 at 500 °C. In both melts, boron concentrations decreased during cooling because of exsolution of a boron-rich hypersaline brine throughout the pegmatitic stage. Boromuscovite containing up to 8.5 wt% was another sink for boron at this stage. The end of the melt-dominated pegmatitic stage was attained at a solidus temperature of around 490 °C. Fluid inclusions of the hydrothermal stage reveal trapping temperatures of 480 to 370 °C, along with varying densities and highly variable B2O3 contents ranging from 0.20 to 2.94 wt%. A boiling system evolved, indicating a complex interplay between closed- and open-system behaviour. Pressure switched from lithostatic to hydrostatic and back, generating hydrothermal convection cells where meteoric waters were introduced and mixed with magmatic fluids. Boron-rich solutions originated from magmatic fluids, whereas boron-depleted fluids were mainly of meteoric origin. This highlights the potential of boron for discriminating fluids of different origin. Tin is continuously enriched during the evolution because tin and boron are cross-linked by formation of boron-, fluorine- and tin-fluorine-bearing complexes and is finally deposited within quartz-cassiterite veins during the transition from closed- to open-system behaviour. Boron does not only trace the complex evolution of the Ehrenfriedersdorf complex but exerts, together with H2O, F and P, an important control on the physical and chemical properties of pegmatite-forming melts, and particularly on the formation of a two-melt solvus at low pressure. We discuss this with respect to experimental results on H2O solubility and the critical behaviour of the haplogranite-water system which contained variable concentrations of volatiles.

Coordination properties of tridentate (N,O,O) heterocyclic alcohol (PDC) with Cu(II). Mixed ligand complex formation reactions of Cu(II) with PDC and some bio-relevant ligands.

PubMed

El-Sherif, Ahmed A; Shoukry, Mohamed M

2007-03-01

The formation equilibria of copper(II) complexes and the ternary complexes Cu(PDC)L (PDC=2,6-bis-(hydroxymethyl)-pyridine, HL=amino acid, amides or DNA constituents) have been investigated. Ternary complexes are formed by a simultaneous mechanism. The results showed the formation of Cu(PDC)L, Cu(PDC, H(-1))(L) and Cu(PDC, H(-2))(L) complexes. The concentration distribution of the complexes in solution is evaluated as a function of pH. The effect of dioxane as a solvent on the protonation constant of PDC and the formation constants of Cu(II) complexes are discussed. The thermodynamic parameters DeltaH degrees and DeltaS degrees calculated from the temperature dependence of the equilibrium constants are investigated.

Positronium formation studies in solid molecular complexes: Triphenylphosphine oxide-triphenylmethanol

NASA Astrophysics Data System (ADS)

Oliveira, F. C.; Denadai, A. M. L.; Fulgêncio, F. H.; Magalhães, W. F.; Alcântara, A. F. C.; Windmöller, D.; Machado, J. C.

2012-06-01

Positronium formation in triphenylphosphine oxide (TPPO), triphenylmethanol (TPM), and systems [TPPO(1-X)ṡTPMX] has been studied. The low probability of positronium formation in complex [TPPO0.5ṡTPM0.5] was attributed to strong hydrogen bond and sixfold phenyl embrace interactions. These strong interactions in complex reduce the possibility of the n- and π-electrons to interact with positrons on the spur and consequently, the probability of positronium formation is lower. The τ3 parameter and free volume (correlated to τ3) were also sensitive to the formation of hydrogen bonds and sixfold phenyl embrace interactions within the complex. For physical mixture the positron annihilation parameters remained unchanged throughout the composition range.

Nitric oxide and nitrous oxide turnover in natural and engineered microbial communities: biological pathways, chemical reactions, and novel technologies

PubMed Central

Schreiber, Frank; Wunderlin, Pascal; Udert, Kai M.; Wells, George F.

2012-01-01

Nitrous oxide (N2O) is an environmentally important atmospheric trace gas because it is an effective greenhouse gas and it leads to ozone depletion through photo-chemical nitric oxide (NO) production in the stratosphere. Mitigating its steady increase in atmospheric concentration requires an understanding of the mechanisms that lead to its formation in natural and engineered microbial communities. N2O is formed biologically from the oxidation of hydroxylamine (NH2OH) or the reduction of nitrite (NO−2) to NO and further to N2O. Our review of the biological pathways for N2O production shows that apparently all organisms and pathways known to be involved in the catabolic branch of microbial N-cycle have the potential to catalyze the reduction of NO−2 to NO and the further reduction of NO to N2O, while N2O formation from NH2OH is only performed by ammonia oxidizing bacteria (AOB). In addition to biological pathways, we review important chemical reactions that can lead to NO and N2O formation due to the reactivity of NO−2, NH2OH, and nitroxyl (HNO). Moreover, biological N2O formation is highly dynamic in response to N-imbalance imposed on a system. Thus, understanding NO formation and capturing the dynamics of NO and N2O build-up are key to understand mechanisms of N2O release. Here, we discuss novel technologies that allow experiments on NO and N2O formation at high temporal resolution, namely NO and N2O microelectrodes and the dynamic analysis of the isotopic signature of N2O with quantum cascade laser absorption spectroscopy (QCLAS). In addition, we introduce other techniques that use the isotopic composition of N2O to distinguish production pathways and findings that were made with emerging molecular techniques in complex environments. Finally, we discuss how a combination of the presented tools might help to address important open questions on pathways and controls of nitrogen flow through complex microbial communities that eventually lead to N2O build-up. PMID:23109930

The controlled formation and cleavage of an intramolecular d8-d8 Pt-Pt interaction in a dinuclear cycloplatinated molecular "pivot-hinge".

PubMed

Koo, Chi-Kin; Wong, Ka-Leung; Lau, Kai-Cheung; Wong, Wai-Yeung; Lam, Michael Hon-Wah

2009-08-03

The bis(diphenylphosphino)methane (dppm)-bridged dinuclear cycloplatinated complex {[Pt(L)](2)(mu-dppm)}(2+) (Pt(2)dppm; HL: 2-phenyl-6-(1H-pyrazol-3-yl)-pyridine) demonstrates interesting reversible "pivot-hinge"-like intramolecular motions in response to the protonation/deprotonation of L. In its protonated "closed" configuration, the two platinum(II) centers are held in position by intramolecular d(8)-d(8) Pt-Pt interaction. In its deprotonated "open" configuration, such Pt-Pt interaction is cleaved. To further understand the mechanism behind this hingelike motion, an analogous dinuclear cycloplatinated complex, {[Pt(L)](2)(mu-dchpm)}(2+) (Pt(2)dchpm) with bis(dicyclohexylphosphino)methane (dchpm) as the bridging ligand, was synthesized. From its protonation/deprotonation responses, it was revealed that aromatic pi-pi interactions between the phenyl moieties of the mu-dppm and the deprotonated pyrazolyl rings of L was essential to the reversible cleavage of the intramolecular Pt-Pt interaction in Pt(2)dppm. In the case of Pt(2)dchpm, spectroscopic and spectrofluorometric titrations as well as X-ray crystallography indicated that the distance between the two platinum(II) centers shrank upon deprotonation, thus causing a redshift in its room-temperature triplet metal-metal-to-ligand charge-transfer emission from 614 to 625 nm. Ab initio calculations revealed the presence of intramolecular hydrogen bonding between the deprotonated and negatively charged 1-pyrazolyl-N moiety and the methylene CH and phenyl C-H of the mu-dppm. The "open" configuration of the deprotonated Pt(2)dppm was estimated to be 19 kcal mol(-1) more stable than its alternative "closed" configuration. On the other hand, the open configuration of the deprotonated Pt(2)dchpm was 6 kcal mol(-1) less stable than its alternative closed configuration.

Review of access, licenses and understandability of open datasets used in hydrology research

NASA Astrophysics Data System (ADS)

Falkenroth, Esa; Arheimer, Berit; Lagerbäck Adolphi, Emma

2015-04-01

The amount of open data available for hydrology research is continually growing. In the EU-funded project SWITCH-ON (Sharing Water-related Information to Tackle Changes in the Hydrosphere - for Operational Needs), we are addressing water concerns by exploring and exploiting the untapped potential of these new open data. This work is enabled by many ongoing efforts to facilitate the use of open data. For instance, a number of portals (such as the GEOSS Portal and the INSPIRE community geoportal) provide the means to search for such open data sets and open spatial data services. However, in general, the systematic use of available open data is still fairly uncommon in hydrology research. Factors that limits (re)usability of a data set include: (1) accessibility, (2) understandability and (3) licences. If you cannot access the data set, you cannot use if for research. If you cannot understand the data set you cannot use it for research. Finally, if you are not permitted to use the data, you cannot use it for research. Early on in the project, we sent out a questionnaire to our research partners (SMHI, Universita di Bologna, University of Bristol, Technische Universiteit Delft and Technische Universitaet Wien) to find out what data sets they were planning to use in their experiments. The result was a comprehensive list of useful open data sets. Later, this list of data sets was extended with additional information on data sets for planned commercial water-information products and services. With the list of 50 common data sets as a starting point, we reviewed issues related to access, understandability and licence conditions. Regarding access to data sets, a majority of data sets were available through direct internet download via some well-known transfer protocol such as ftp or http. However, several data sets were found to be inaccessible due to server downtime, incorrect links or problems with the host database management system. One possible explanation for this could be that many data sets have been assembled by research project that no longer are funded. Hence, their server infrastructure would be less maintained compared to large-scale operational services. Regarding understandability of the data sets, the issues encountered were mainly due to incomplete documentation or metadata and problems with decoding binary formats. Ideally, open data sets should be represented in well-known formats and they should be accompanied with sufficient documentation so the data set can be understood. Furthermore, machine-readable format would be preferrable. Here, the development efforts on Water ML and NETCDF and other standards should improve understandability of data sets over time but in this review, only a few data sets were provided in these wellknown formats. Instead, the majority of datasets were stored in various text-based or binary formats or even document-oriented formats such as PDF. For some binary formats, we could not find information on what software was necessary to decipher the files. Other domains such as meteorology have long-standing traditions of operational data exchange format whereas hydrology research is still quite fragmented and the data exchange is usually done on a case-by-case basis. With the increased sharing of open data there is a good chance the situation will improve for data sets used in hydrology research. Finally, regarding licensce issue, a high number of data sets did not have a clear statement on terms of use and limitation for access. In most cases the provider could be contacted regarding licensing issues.

Double-Wall Carbon Nanotube Hybrid Mode-Locker in Tm-doped Fibre Laser: A Novel Mechanism for Robust Bound-State Solitons Generation

PubMed Central

Chernysheva, Maria; Bednyakova, Anastasia; Al Araimi, Mohammed; Howe, Richard C. T.; Hu, Guohua; Hasan, Tawfique; Gambetta, Alessio; Galzerano, Gianluca; Rümmeli, Mark; Rozhin, Aleksey

2017-01-01

The complex nonlinear dynamics of mode-locked fibre lasers, including a broad variety of dissipative structures and self-organization effects, have drawn significant research interest. Around the 2 μm band, conventional saturable absorbers (SAs) possess small modulation depth and slow relaxation time and, therefore, are incapable of ensuring complex inter-pulse dynamics and bound-state soliton generation. We present observation of multi-soliton complex generation in mode-locked thulium (Tm)-doped fibre laser, using double-wall carbon nanotubes (DWNT-SA) and nonlinear polarisation evolution (NPE). The rigid structure of DWNTs ensures high modulation depth (64%), fast relaxation (1.25 ps) and high thermal damage threshold. This enables formation of 560-fs soliton pulses; two-soliton bound-state with 560 fs pulse duration and 1.37 ps separation; and singlet+doublet soliton structures with 1.8 ps duration and 6 ps separation. Numerical simulations based on the vectorial nonlinear Schr¨odinger equation demonstrate a transition from single-pulse to two-soliton bound-states generation. The results imply that DWNTs are an excellent SA for the formation of steady single- and multi-soliton structures around 2 μm region, which could not be supported by single-wall carbon nanotubes (SWNTs). The combination of the potential bandwidth resource around 2 μm with the soliton molecule concept for encoding two bits of data per clock period opens exciting opportunities for data-carrying capacity enhancement. PMID:28287159

Does aging impair first impression accuracy? Differentiating emotion recognition from complex social inferences.

PubMed

Krendl, Anne C; Rule, Nicholas O; Ambady, Nalini

2014-09-01

Young adults can be surprisingly accurate at making inferences about people from their faces. Although these first impressions have important consequences for both the perceiver and the target, it remains an open question whether first impression accuracy is preserved with age. Specifically, could age differences in impressions toward others stem from age-related deficits in accurately detecting complex social cues? Research on aging and impression formation suggests that young and older adults show relative consensus in their first impressions, but it is unknown whether they differ in accuracy. It has been widely shown that aging disrupts emotion recognition accuracy, and that these impairments may predict deficits in other social judgments, such as detecting deceit. However, it is unclear whether general impression formation accuracy (e.g., emotion recognition accuracy, detecting complex social cues) relies on similar or distinct mechanisms. It is important to examine this question to evaluate how, if at all, aging might affect overall accuracy. Here, we examined whether aging impaired first impression accuracy in predicting real-world outcomes and categorizing social group membership. Specifically, we studied whether emotion recognition accuracy and age-related cognitive decline (which has been implicated in exacerbating deficits in emotion recognition) predict first impression accuracy. Our results revealed that emotion recognition accuracy did not predict first impression accuracy, nor did age-related cognitive decline impair it. These findings suggest that domains of social perception outside of emotion recognition may rely on mechanisms that are relatively unimpaired by aging. PsycINFO Database Record (c) 2014 APA, all rights reserved.

Matrix deformation mechanisms in HP-LT tectonic mélanges — Microstructural record of jadeite blueschist from the Franciscan Complex, California

NASA Astrophysics Data System (ADS)

Wassmann, Sara; Stöckhert, Bernhard

2012-09-01

Exhumed high pressure-low temperature metamorphic mélanges of tectonic origin are believed to reflect high strain accumulated in large scale interplate shear zones during subduction. Rigid blocks of widely varying size are embedded in a weak matrix, which takes up the deformation and controls the rheology of the composite. The microfabrics of a highly deformed jadeite-blueschist from the Franciscan Complex, California, are investigated to help understand deformation mechanisms at depth. The specimen shows a transposed foliation with dismembered fold hinges and boudinage structures. Several generations of open fractures have been sealed to become veins at high-pressure metamorphic conditions. The shape of these veins, frequently restricted to specific layers, indicates distributed host rock deformation during and after sealing. Small cracks in jadeite and lawsonite are healed, with tiny quartz inclusions aligned along the former fracture surface. Large jadeite porphyroblasts show strain caps and strain shadows. Open fractures are sealed by quartz and new jadeite epitactically grown on the broken host. Monophase glaucophane aggregates consist of undeformed needles with a diameter between 0.1 and 2 μm, grown after formation of isoclinal folds. Only quartz microfabrics indicate some stage of crystal-plastic deformation, followed by annealing and grain growth. Aragonite in the latest vein generation shows retrogression to calcite along its rims. The entire deformation happened under HP-LT metamorphic conditions in the stability field of jadeite and quartz, at temperatures between 300 and 450 °C and pressures exceeding 1-1.4 GPa. The microfabrics indicate that dissolution precipitation creep was the predominant deformation mechanism, accompanied by brittle failure and vein formation at quasi-lithostatic pore fluid pressure. This indicates low flow strength and, combined with high strain rates expected for localized deformation between the plates, a very low viscosity of material in the interplate shear zone at a depth > 30-45 km.

Physics of the Tokamak Pedestal, and Implications for Magnetic Fusion Energy

NASA Astrophysics Data System (ADS)

Snyder, Philip

2017-10-01

High performance in tokamaks is achieved via the spontaneous formation of a transport barrier in the outer few percent of the confined plasma. This narrow insulating layer, referred to as a ``pedestal,'' typically results in a >30x increase in pressure across a 0.4-5cm layer. Predicted fusion power scales with the square of the pedestal top pressure (or ``pedestal height''), hence a fusion reactor strongly benefits from a high pedestal, provided this can be attained without large Edge Localized Modes (ELMs), which may erode plasma facing materials. The overlap of drift orbit, turbulence, and equilibrium scales across this narrow layer leads to rich and complex physics, and challenges traditional analytic and computational approaches. We review studies employing gyrokinetic, neoclassical, MHD, and other methods, which have explored how a range of instabilities, influenced by complex geometry, and strong ExB flows and bootstrap current, drive transport across the pedestal and guide its structure and dynamics. Development of high resolution diagnostics, and coordinated experiments on several tokamaks, have validated understanding of important aspects of the physics, while highlighting open issues. A predictive model (EPED) has proven capable of predicting the pedestal height and width to 20-25% accuracy in large statistical studies. This model was used to predict a new, high pedestal ``Super H-Mode'' regime, which was subsequently discovered on DIII-D, and motivated experiments on Alcator C-Mod which achieved world record, reactor relevant pedestal pressure. We review open issues including improved formalism, particle and momentum transport, the role of neutrals and impurities, ELM control, and pedestal formation. Finally we discuss coupling pedestal and core predictive models to enable more comprehensive optimization of the tokamak fusion concept. Supported by the US DOE under DE-FG02-95ER54309, FC02-06ER54873, DE-FC02-04ER54698, DE-FC02-99ER54512.

MPPhys—A many-particle simulation package for computational physics education

NASA Astrophysics Data System (ADS)

Müller, Thomas

2014-03-01

In a first course to classical mechanics elementary physical processes like elastic two-body collisions, the mass-spring model, or the gravitational two-body problem are discussed in detail. The continuation to many-body systems, however, is deferred to graduate courses although the underlying equations of motion are essentially the same and although there is a strong motivation for high-school students in particular because of the use of particle systems in computer games. The missing link between the simple and the more complex problem is a basic introduction to solve the equations of motion numerically which could be illustrated, however, by means of the Euler method. The many-particle physics simulation package MPPhys offers a platform to experiment with simple particle simulations. The aim is to give a principle idea how to implement many-particle simulations and how simulation and visualization can be combined for interactive visual explorations. Catalogue identifier: AERR_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERR_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 111327 No. of bytes in distributed program, including test data, etc.: 608411 Distribution format: tar.gz Programming language: C++, OpenGL, GLSL, OpenCL. Computer: Linux and Windows platforms with OpenGL support. Operating system: Linux and Windows. RAM: Source Code 4.5 MB Complete package 242 MB Classification: 14, 16.9. External routines: OpenGL, OpenCL Nature of problem: Integrate N-body simulations, mass-spring models Solution method: Numerical integration of N-body-simulations, 3D-Rendering via OpenGL. Running time: Problem dependent

[Spatio-temporal dynamic of green lacewings (Neuroptera: Chrysopidae) taxocenosis on natural ecosystems].

PubMed

Costa, Renildo I F; Souza, Brígida; Freitas, Sérgio De

2010-01-01

In order to study the interactions of green lacewings toxocenosis on natural ecossystems, samplings were carried out in the Parque Ecológico Quedas do Rio Bonito, located in Lavras, Alto Rio Grande region, South of Minas Gerais, Brazil. The species inventory was accomplished in two vegetation types: semi-evergreen forest and open field formations, including areas of montane grassland, rocky montane grassland and "cerrado". Insects were captured with a butterfly net during 2h, walking through each vegetation formation. Sampling resulted in 1,948 specimens belonging to 30 species, of which 14 were Chrysopini and 16 Leucochrysini. Representatives of these tribes were observed both in forest and in open field formations. Species of the genera Ceraeochrysa, Chrysoperla, Chrysopodes, Plesiochrysa and Leucochrysa were found in forests and in open field formations, except for Plesiochrysa. The highest richness and diversity of species were observed in the forest. The similarity index among the communities of green lacewings in the studied areas was 27%.

The relationship between the opening of South China Sea and the formation of the Tibetan Plateau (Invited)

NASA Astrophysics Data System (ADS)

Mo, X.

2010-12-01

The South China Sea is one of the largest marginal seas in western Pacific and underwent a complex history. Xu et al.(2004) suggested that the evolution of the South China Sea can be divided into two first order phases: Paleogene (—Early Miocene) rifting and Neogene post- rifting. An oceanic crust was formed during 32-17 Ma. Whether or not the opening of South China Sea were related to Indo-Eurasia collision and the formation of the Tibetan Plateau is one of challenging problem in Earth sciences. With an exception of the southwestern China, the Chinese continent has become an united continent in the Triassic by the Indosinian orogeny. However, the Qinghai-Tibet area in SW China was still an oceanic region, that is, the Neo-Tethys. During the period of 145-100 Ma, the Lhasa terrane collided with the Qiangtang terrane and added to the south margin of the Eurasian continent. On the other hand, the Indian plate subducted underneath the Eurasian continent since Jurassic- Cretaceous. Subsequently, collision between the two continents, India and Eurasia, were completed during 65-40 Ma, and went into a post-collisional stage, characterized by intra-continental movements, including intra-continental subduction, overthrust, strike-slip and so on. The Tibetan Plateau, the highest plateau in the world had been formed by multi-stage uplifts. Several huge strike-slip shear zone such as the Red River Fault and the Altyn were formed during that period. The >1000-km-long Oligocene—Miocene left-lateral Red River shear zone (RRSZ) and the Pliocene—active right-lateral Red River fault (RRF), stretching from SE Tibet to the South China Sea, has been cited as a lithospheric scale strike-slip fault. The age of RRSZ was recently determined no earlier than 31.9-24.2Ma and no later than 21.7 Ma (Searle et al., 2010). Many geologists believe that there possibly be close relationship between the opening of the South China Sea and Indo-Eurasia collision and the formation of the Tibetan Plateau via the evolution of the Red River shear zone.

Primordial Particles; Collisions of Inelastic Particles

NASA Astrophysics Data System (ADS)

Sagi, George

2011-03-01

Three-dimensional matter is not defined by Euclidian or Cartesian geometries. Newton's and Einstein's laws are related to the motions of elastic masses. The study of collisions of inelastic particles opens up new vistas in physics. The present article reveals how such particles create clusters composed of various numbers of particles. The Probability of each formation, duplets, triplets, etc. can be calculated. The particles are held together by a binding force, and depending upon the angles of collisions they may also rotate around their center of geometry. Because of these unique properties such inelastic particles are referred to as primordial particles, Pp. When a given density of Pp per cubic space is given, then random collisions create a field. The calculation of the properties of such primordial field is very complex and beyond the present study. However, the angles of collisions are infinite in principle, but the probabilities of various cluster sizes are quantum dependent. Consequently, field calculations will require new complex mathematical methods to be discovered yet.

Acceleration of the matrix multiplication of Radiance three phase daylighting simulations with parallel computing on heterogeneous hardware of personal computer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zuo, Wangda; McNeil, Andrew; Wetter, Michael

2013-05-23

Building designers are increasingly relying on complex fenestration systems to reduce energy consumed for lighting and HVAC in low energy buildings. Radiance, a lighting simulation program, has been used to conduct daylighting simulations for complex fenestration systems. Depending on the configurations, the simulation can take hours or even days using a personal computer. This paper describes how to accelerate the matrix multiplication portion of a Radiance three-phase daylight simulation by conducting parallel computing on heterogeneous hardware of a personal computer. The algorithm was optimized and the computational part was implemented in parallel using OpenCL. The speed of new approach wasmore » evaluated using various daylighting simulation cases on a multicore central processing unit and a graphics processing unit. Based on the measurements and analysis of the time usage for the Radiance daylighting simulation, further speedups can be achieved by using fast I/O devices and storing the data in a binary format.« less

Endogenous Bioelectric Signaling Networks: Exploiting Voltage Gradients for Control of Growth and Form.

PubMed

Levin, Michael; Pezzulo, Giovanni; Finkelstein, Joshua M

2017-06-21

Living systems exhibit remarkable abilities to self-assemble, regenerate, and remodel complex shapes. How cellular networks construct and repair specific anatomical outcomes is an open question at the heart of the next-generation science of bioengineering. Developmental bioelectricity is an exciting emerging discipline that exploits endogenous bioelectric signaling among many cell types to regulate pattern formation. We provide a brief overview of this field, review recent data in which bioelectricity is used to control patterning in a range of model systems, and describe the molecular tools being used to probe the role of bioelectrics in the dynamic control of complex anatomy. We suggest that quantitative strategies recently developed to infer semantic content and information processing from ionic activity in the brain might provide important clues to cracking the bioelectric code. Gaining control of the mechanisms by which large-scale shape is regulated in vivo will drive transformative advances in bioengineering, regenerative medicine, and synthetic morphology, and could be used to therapeutically address birth defects, traumatic injury, and cancer.

Surface Segregation in Multicomponent Systems: Modeling of Surface Alloys and Alloy Surfaces

NASA Technical Reports Server (NTRS)

Bozzolo, Guillermo; Ferrante, John; Noebe, Ronald D.; Good, Brian; Honecy, Frank S.; Abel, Phillip

1999-01-01

The study of surface segregation, although of great technological importance, has been largely restricted to experimental work due to limitations associated with theoretical methods. However, recent improvements in both first-particle and semi-empirical methods are opening, the doors to an array of new possibilities for surface scientists. We apply one of these techniques, the Bozzolo, Ferrante and Smith (BFS) method for alloys, which is particularly suitable for complex systems, to several aspects of the computational modeling of surfaces and segregation, including alloy surface segregation, structure and composition of alloy surfaces, and the formation of surface alloys. We conclude with the study of complex NiAl-based binary, ternary and quaternary thin films (with Ti, Cr and Cu additions to NiAl). Differences and similarities between bulk and surface compositions are discussed, illustrated by the results of Monte Carlo simulations. For some binary and ternary cases, the theoretical predictions are compared to experimental results, highlighting the accuracy and value of this developing theoretical tool.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hornemann, Andrea, E-mail: andrea.hornemann@ptb.de; Hoehl, Arne, E-mail: arne.hoehl@ptb.de; Ulm, Gerhard, E-mail: gerhard.ulm@ptb.de

Bio-diagnostic assays of high complexity rely on nanoscaled assay recognition elements that can provide unique selectivity and design-enhanced sensitivity features. High throughput performance requires the simultaneous detection of various analytes combined with appropriate bioassay components. Nanoparticle induced sensitivity enhancement, and subsequent multiplexed capability Surface-Enhanced InfraRed Absorption (SEIRA) assay formats are fitting well these purposes. SEIRA constitutes an ideal platform to isolate the vibrational signatures of targeted bioassay and active molecules. The potential of several targeted biolabels, here fluorophore-labeled antibody conjugates, chemisorbed onto low-cost biocompatible gold nano-aggregates substrates have been explored for their use in assay platforms. Dried films were analyzedmore » by synchrotron radiation based FTIR/SEIRA spectro-microscopy and the resulting complex hyperspectral datasets were submitted to automated statistical analysis, namely Principal Components Analysis (PCA). The relationships between molecular fingerprints were put in evidence to highlight their spectral discrimination capabilities. We demonstrate that robust spectral encoding via SEIRA fingerprints opens up new opportunities for fast, reliable and multiplexed high-end screening not only in biodiagnostics but also in vitro biochemical imaging.« less

Open stone surgery: a still-in-use approach for complex stone burden.

PubMed

Çakici, Özer Ural; Ener, Kemal; Keske, Murat; Altinova, Serkan; Canda, Abdullah Erdem; Aldemir, Mustafa; Ardicoglu, Arslan

2017-06-30

Urinary stone disease is a major urological condition. Endourologic techniques have influenced the clinical approach and outcomes. Open surgery holds a historic importance in the management of most conditions. However, complex kidney stone burden may be amenable to successful results with open stone surgery. In this article, we report our eighteen cases of complex urinary stone disease who underwent open stone removal. A total of 1701 patients have undergone surgical treatment for urinary stone disease in our clinic between July 2012 and July 2016, comprising eighteen patients who underwent open stone surgery. Patients' demographic data, stone analysis results, postoperative clinical data, and stone status were evaluated retrospectively. The choice of surgical approach is mostly dependent on the surgeon's preference. In two patients, open surgery was undertaken because of perioperative complications. We did not observe any Clavien-Dindo grade 4 or 5 complications. Three patients were managed with a course of antibiotics due to postoperative fever. One patient had postoperative pleurisy, one patient had urinoma, and two patients had postoperative ileus. Mean operation time was 84 (57-124) minutes and mean hospitalization time was 5.5 (3-8) days. Stone-free status was achieved in 15 patients (83.3%). Endourologic approaches are the first options for treatment of urinary stone disease. However, open stone surgery holds its indispensable position in complicated cases and in complex stone burden. Open stone surgery is also a valid alternative to endourologic techniques in all situations.

Formation kinetics and mechanism of metastable vacancy-dioxygen complex in neutron irradiated Czochralski silicon

NASA Astrophysics Data System (ADS)

Dong, Peng; Wang, Rong; Yu, Xuegong; Chen, Lin; Ma, Xiangyang; Yang, Deren

2017-07-01

We have quantitatively investigated the formation kinetics of metastable vacancy-dioxygen (VO2) complex in a structure of [VO + Oi], where a VO complex is trapped in a next-neighbor position to an interstitial oxygen atom (Oi). It is found that the VO annihilation is accompanied by the generation of metastable [VO + Oi] complex during annealing in the temperature range of 220-250 °C. The activation energy for [VO + Oi] generation appears at around 0.48 eV, which is much lower than the counterpart of stable VO2 complex. This indicates that the formation of [VO + Oi] complex originates from the reaction between VO and Oi. The ab initio calculations show that the formation energy of [VO + Oi] complex is larger than that of VO2 complex, which means that [VO + Oi] complex is thermodynamically unfavorable as compared to VO2 complex. However, the binding energy of [VO + Oi] complex is positive, indicating that [VO + Oi] complex is stable against decomposition of VO and Oi in silicon. It is believed that [VO + Oi] complex serves as the intermediate for VO to VO2 conversion.

Maintaining the momentum of Open Search in Earth Science Data discovery

NASA Astrophysics Data System (ADS)

Newman, D. J.; Lynnes, C.

2013-12-01

Federated Search for Earth Observation data has been a hallmark of EOSDIS (Earth Observing System Data and Information System) for two decades. Originally, the EOSDIS Version 0 system provided both data-collection-level and granule/file-level search in the mid 1990s with EOSDIS-specific socket protocols and message formats. Since that time, the advent of several standards has helped to simplify EOSDIS federated search, beginning with HTTP as the transfer protocol. Most recently, OpenSearch (www.opensearch.org) was employed for the EOS Clearinghouse (ECHO), based on a set of conventions that had been developed within the Earth Science Information Partners (ESIP) Federation. The ECHO OpenSearch API has evolved to encompass the ESIP RFC and the Open Geospatial Consortium (OGC) Open Search standard. Uptake of the ECHO Open Search API has been significant and has made ECHO accessible to client developers that found the previous ECHO SOAP API and current REST API too complex. Client adoption of the OpenSearch API appears to be largely driven by the simplicity of the OpenSearch convention. This simplicity is thus important to retain as the standard and convention evolve. For example, ECHO metrics indicate that the vast majority of ECHO users favor the following search criteria when using the REST API, - Spatial - bounding box, polygon, line and point - Temporal - start and end time - Keywords - free text Fewer than 10% of searches use additional constraints, particularly those requiring a controlled vocabulary, such as instrument, sensor, etc. This suggests that ongoing standardization efforts around OpenSearch usage for Earth Observation data may be more productive if oriented toward improving support for the Spatial, Temporal and Keyword search aspects. Areas still requiring improvement include support of - Concrete requirements for keyword constraints - Phrasal search for keyword constraints - Temporal constraint relations - Terminological symmetry between search URLs and response documents for both temporal and spatial terms - Best practices for both servers and clients. Over the past year we have seen several ongoing efforts to further standardize Open Search in the earth science domain such as, - Federation of Earth Science Information Partners (ESIP) - Open Geospatial Consortium (OGC) - Committee on Earth Observation Satellites (CEOS)

78 FR 9953 - Self-Regulatory Organizations; Chicago Board Options Exchange, Incorporated; Notice of Filing and...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-02-12

... Effectiveness of Proposed Rule Change Related to the Opening of the Complex Order Book February 6, 2013... Exchange's complex order book (``COB'') when the COB opens for trading. Currently the rule does not include... individual orders and quotes in the electronic book or other complex orders in the COB, execute or route for...

Carboxymethyl starch and lecithin complex as matrix for targeted drug delivery: I. Monolithic mesalamine forms for colon delivery.

PubMed

Mihaela Friciu, Maria; Canh Le, Tien; Ispas-Szabo, Pompilia; Mateescu, Mircea Alexandru

2013-11-01

For drugs expected to act locally in the colon, and for successful treatment, a delivery device is necessary, in order to limit the systemic absorption which decreases effectiveness and causes important side effects. Various delayed release systems are currently commercialized; most of them based on pH-dependent release which is sensitive to gastrointestinal pH variation. This study proposes a novel excipient for colon delivery. This new preparation consists in the complexation between carboxymethyl starch (CMS) and Lecithin (L). As opposed to existing excipients, the new complex is pH-independent, inexpensive, and easy to manufacture and allows a high drug loading. FTIR, X-ray, and SEM structural analysis all support the hypothesis of the formation of a complex. By minor variation of the excipient content within the tablet, it is possible to modulate the release time and delivery at specific sites of the gastrointestinal tract. This study opens the door to a new pH-independent delivery system for mesalamine targeted administration. Our novel formulation fits well with the posology of mesalamine, used in the treatment of Inflammatory Bowel Disease (IBD), which requires repeated administrations (1g orally four times a day) to maintain a good quality of life. Copyright © 2013 Elsevier B.V. All rights reserved.

Intercellular Variation in Signaling through the TGF-β Pathway and Its Relation to Cell Density and Cell Cycle Phase*

PubMed Central

Zieba, Agata; Pardali, Katerina; Söderberg, Ola; Lindbom, Lena; Nyström, Erik; Moustakas, Aristidis; Heldin, Carl-Henrik; Landegren, Ulf

2012-01-01

Fundamental open questions in signal transduction remain concerning the sequence and distribution of molecular signaling events among individual cells. In this work, we have characterized the intercellular variability of transforming growth factor β-induced Smad interactions, providing essential information about TGF-β signaling and its dependence on the density of cell populations and the cell cycle phase. By employing the recently developed in situ proximity ligation assay, we investigated the dynamics of interactions and modifications of Smad proteins and their partners under native and physiological conditions. We analyzed the kinetics of assembly of Smad complexes and the influence of cellular environment and relation to mitosis. We report rapid kinetics of formation of Smad complexes, including native Smad2-Smad3-Smad4 trimeric complexes, in a manner influenced by the rate of proteasomal degradation of these proteins, and we found a striking cell to cell variation of signaling complexes. The single-cell analysis of TGF-β signaling in genetically unmodified cells revealed previously unknown aspects of regulation of this pathway, and it provided a basis for analysis of these signaling events to diagnose pathological perturbations in patient samples and to evaluate their susceptibility to drug treatment. PMID:22442258

How far can we go in hydrological modelling without any knowledge of runoff formation processes?

NASA Astrophysics Data System (ADS)

Ayzel, Georgy

2016-04-01

Hydrological modelling is a challenging scientific issue for the last 50 years and tend to be it further because of the highest level of runoff formation processes complexity at the different spatio-temporal scales. Enormous number of modelling-related papers have submitted to the top-ranked journals every year, but in this publication speed race authors have pay increasing attention to the models and data they use by itself rather than underlying watershed processes. Great community effort of the free and open-source models sharing with high availability of hydrometeorological data sources led to conceptual shifting paradigm of hydrological science to the technical-oriented direction. In the third-world countries this shifting is more clear by the reason of field studies absence and obligatory requirement of practical significance of the research supported by the government funds. As a result we get a state of hydrological modelling discipline closer to the aim of high Nash-Sutcliffe efficiency (NSE) achievement rather than watershed processes understanding. Both lumped physically-based land-surface model SWAP (Soil Water - Atmosphere - Plants) and SCE-UA (Shuffled Complex Evolution method developed at The University of Arizona) technique for robust model parameters search were used for the runoff modelling of 323 MOPEX watersheds. No one special data analysis and expert knowledge-based decisions were not performed. Median value of NSE is 0.652 and 90% of watersheds have efficiency bigger than 0.5. Thus without any information of particular features of each watershed satisfactory modelling results were obtained. To prove our conclusions we build cutting-edge conceptual rainfall-runoff model based on decision trees and adaptive boosting machine learning algorithms for the one small watershed in USA. No one special data analysis or feature engineering was not performed too. Obtained results demonstrate great model prediction power both for learning and testing periods (NSE > 0.95). The way we obtain our results is clear and direct: we used both open-source physically based and conceptual models coupled with open access data. However these results does not make a significant contribution to the hydrological cycle processes understanding. And not the hydrological modelling itself but the reason why and for what we do it is the most challenging issue for the future research.

Stabilization and activation of alpha-chymotrypsin in water-organic solvent systems by complex formation with oligoamines.

PubMed

Kudryashova, Elena V; Artemova, Tatiana M; Vinogradov, Alexei A; Gladilin, Alexander K; Mozhaev, Vadim V; Levashov, Andrey V

2003-04-01

Formation of enzyme-oligoamine complexes was suggested as an approach to obtain biocatalysts with enhanced resistance towards inactivation in water-organic media. Complex formation results in broadening (by 20-40% v/v ethanol) of the range of cosolvent concentrations where the enzyme retains its catalytic activity (stabilization effect). At moderate cosolvent concentrations (20-40% v/v) complex formation activates the enzyme (by 3-6 times). The magnitude of activation and stabilization effects increases with the number of possible electrostatic contacts between the protein surface and the molecules of oligoamines (OA). Circular dichroism spectra in the far-UV region show that complex formation stabilizes protein conformation and prevents aggregation in water-organic solvent mixtures. Two populations of the complexes with different thermodynamic stabilities were found in alpha-chymotrypsin (CT)-OA systems depending on the CT/OA ratio. The average dissociation constants and stoichiometries of both low- and high-affinity populations of the complexes were estimated. It appears that it is the low-affinity sites on the CT surface that are responsible for the activation effect.

NGC 346: Looking in the Cradle of a Massive Star Cluster

NASA Astrophysics Data System (ADS)

Gouliermis, Dimitrios A.; Hony, Sacha

2017-03-01

How does a star cluster of more than few 10,000 solar masses form? We present the case of the cluster NGC 346 in the Small Magellanic Cloud, still embedded in its natal star-forming region N66, and we propose a scenario for its formation, based on observations of the rich stellar populations in the region. Young massive clusters host a high fraction of early-type stars, indicating an extremely high star formation efficiency. The Milky Way galaxy hosts several young massive clusters that fill the gap between young low-mass open clusters and old massive globular clusters. Only a handful, though, are young enough to study their formation. Moreover, the investigation of their gaseous natal environments suffers from contamination by the Galactic disk. Young massive clusters are very abundant in distant starburst and interacting galaxies, but the distance of their hosting galaxies do not also allow a detailed analysis of their formation. The Magellanic Clouds, on the other hand, host young massive clusters in a wide range of ages with the youngest being still embedded in their giant HII regions. Hubble Space Telescope imaging of such star-forming complexes provide a stellar sampling with a high dynamic range in stellar masses, allowing the detailed study of star formation at scales typical for molecular clouds. Our cluster analysis on the distribution of newly-born stars in N66 shows that star formation in the region proceeds in a clumpy hierarchical fashion, leading to the formation of both a dominant young massive cluster, hosting about half of the observed pre-main-sequence population, and a self-similar dispersed distribution of the remaining stars. We investigate the correlation between stellar surface density (and star formation rate derived from star-counts) and molecular gas surface density (derived from dust column density) in order to unravel the physical conditions that gave birth to NGC 346. A power law fit to the data yields a steep correlation between these two parameters with a considerable scatter. The fraction of stellar over the total (gas plus young stars) mass is found to be systematically higher within the central 15 pc (where the young massive cluster is located) than outside, which suggests variations in the star formation efficiency within the same star-forming complex. This trend possibly reflects a change of star formation efficiency in N66 between clustered and non-clustered star formation. Our findings suggest that the formation of NGC 346 is the combined result of star formation regulated by turbulence and of early dynamical evolution induced by the gravitational potential of the dense interstellar medium.

OpenMSI: A High-Performance Web-Based Platform for Mass Spectrometry Imaging

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rubel, Oliver; Greiner, Annette; Cholia, Shreyas

Mass spectrometry imaging (MSI) enables researchers to directly probe endogenous molecules directly within the architecture of the biological matrix. Unfortunately, efficient access, management, and analysis of the data generated by MSI approaches remain major challenges to this rapidly developing field. Despite the availability of numerous dedicated file formats and software packages, it is a widely held viewpoint that the biggest challenge is simply opening, sharing, and analyzing a file without loss of information. Here we present OpenMSI, a software framework and platform that addresses these challenges via an advanced, high-performance, extensible file format and Web API for remote data accessmore » (http://openmsi.nersc.gov). The OpenMSI file format supports storage of raw MSI data, metadata, and derived analyses in a single, self-describing format based on HDF5 and is supported by a large range of analysis software (e.g., Matlab and R) and programming languages (e.g., C++, Fortran, and Python). Careful optimization of the storage layout of MSI data sets using chunking, compression, and data replication accelerates common, selective data access operations while minimizing data storage requirements and are critical enablers of rapid data I/O. The OpenMSI file format has shown to provide >2000-fold improvement for image access operations, enabling spectrum and image retrieval in less than 0.3 s across the Internet even for 50 GB MSI data sets. To make remote high-performance compute resources accessible for analysis and to facilitate data sharing and collaboration, we describe an easy-to-use yet powerful Web API, enabling fast and convenient access to MSI data, metadata, and derived analysis results stored remotely to facilitate high-performance data analysis and enable implementation of Web based data sharing, visualization, and analysis.« less

Gravity field error analysis for pendulum formations by a semi-analytical approach

NASA Astrophysics Data System (ADS)

Li, Huishu; Reubelt, Tilo; Antoni, Markus; Sneeuw, Nico

2017-03-01

Many geoscience disciplines push for ever higher requirements on accuracy, homogeneity and time- and space-resolution of the Earth's gravity field. Apart from better instruments or new observables, alternative satellite formations could improve the signal and error structure compared to Grace. One possibility to increase the sensitivity and isotropy by adding cross-track information is a pair of satellites flying in a pendulum formation. This formation contains two satellites which have different ascending nodes and arguments of latitude, but have the same orbital height and inclination. In this study, the semi-analytical approach for efficient pre-mission error assessment is presented, and the transfer coefficients of range, range-rate and range-acceleration gravitational perturbations are derived analytically for the pendulum formation considering a set of opening angles. The new challenge is the time variations of the opening angle and the range, leading to temporally variable transfer coefficients. This is solved by Fourier expansion of the sine/cosine of the opening angle and the central angle. The transfer coefficients are further applied to assess the error patterns which are caused by different orbital parameters. The simulation results indicate that a significant improvement in accuracy and isotropy is obtained for small and medium initial opening angles of single polar pendulums, compared to Grace. The optimal initial opening angles are 45° and 15° for accuracy and isotropy, respectively. For a Bender configuration, which is constituted by a polar Grace and an inclined pendulum in this paper, the behaviour of results is dependent on the inclination (prograde vs. retrograde) and on the relative baseline orientation (left or right leading). The simulation for a sun-synchronous orbit shows better results for the left leading case.

Ring Opening Polymerization and Copolymerization of Cyclic Esters Catalyzed by Group 2 Metal Complexes Supported by Functionalized P-N Ligands.

PubMed

Harinath, Adimulam; Bhattacharjee, Jayeeta; Sarkar, Alok; Nayek, Hari Pada; Panda, Tarun K

2018-03-05

We report the preparation of alkali and alkaline earth (Ae) metal complexes supported by 2-picolylamino-diphenylphosphane chalcogenide [(Ph 2 P(=E)NHCH 2 (C 5 H 4 N)] [E = S (1-H); Se (2-H)] ligands. The treatment of the protic ligand, 1-H or 2-H, with alkali metal hexamethyldisilazides at room temperature afforded the corresponding alkali metal salts [M(THF) 2 (Ph 2 P(=E)NCH 2 (C 5 H 4 N)] [M = Li, E = S (3a), Se (3b)] and [{M(THF) n (Ph 2 P(=E)NCH 2 (C 5 H 4 N)} 2 ] [M = Na, E = S (4a), Se (4b); M = K, E = Se (5b)] in good yield. The homoleptic Ae metal complexes [κ 2 -(Ph 2 P(=Se)NCH 2 (C 5 H 4 N)Mg(THF)] (6b) and [κ 3 -{(Ph 2 P(=Se)NCH 2 (C 5 H 4 N)} 2 M(THF) n ] (M = Ca (7b), Sr (8b), Ba (9b)] were synthesized by the one-pot reaction of 2-H with [KN(SiMe 3 ) 2 ] and MI 2 in a 2:2:1 molar ratio at room temperature. The molecular structures of the protic-ligands 1-H and 2-H, as well as complexes 3a,b-5a,b and 6b-9b were established using single-crystal X-ray analysis. The Ae metal complexes 6b-9b were tested for ring-opening polymerization (ROP) of racemic lactide ( rac-LA) and copolymerization of rac-LA and ε-caprolactone (ε-CL) at room temperature. In the ROP of rac-LA, the calcium complex 7b exhibited high isoselectivity, with P i = 0.89, whereas both the barium and strontium complexes showed lower isoselectivity with P i = 0.78-0.62. In the copolymerization of rac-LA and ε-CL, both barium and strontium complexes proved to be efficient precatalysts for the formation of the block copolymer rac-LA-CL, but the reactivity of 9b was found to be better than that of 8b. All the polymers were fully characterized using differential scanning calorimetry, thermogravimetric analysis, and gel permeation chromatography analyses. Kinetic studies on the ROP reaction of LA confirmed that the rate of polymerization followed the order Ba ≫ Sr ≈ Ca.

Stratigraphy and depositional environments of Jurassic Gypsum Spring and Sundance Formations, Sheep Mountain anticline area, Big Horn County, Wyoming

DOE Office of Scientific and Technical Information (OSTI.GOV)

Doyle, A.B.

1986-08-01

The Sheep Mountain anticlinal complex between Lovell and Greybull, Wyoming, in the Bighorn basin provides exposure suitable for three-dimensional stratigraphic studies of Mesozoic rocks. The lower unit of the Gypsum Spring Formation is interbedded shale and gypsum. The middle unit is a cyclic sequence of variegated shales, mudstones, and wackestones. The upper unit is red shale. The contact between the underlying Upper Triassic Chugwater Group and the Gypsum Spring Formation is unconformable, as evidenced by an erosional surface. The Sundance Formation is divided into Sundance A and Sundance B, based on fossil data. Sundance A is predominantly green shale withmore » some limestone-shale interbeds. Sundance B lithology is similar to Sundance A with belemnoid guards. Toward the top of Sundance B are beds of glauconitic sandstones that grade upward into fossiliferous limestone. The contact between the Gypsum Spring, Sundance, and Morrison Formations appears to be gradational. The Western Interior sedimentary basin experienced four major transgressions during the Jurassic, resulting in the deposition of the Gypsum Spring and Sundance. Gypsum Spring deposition was influenced by paleohighs, specifically the Belt Island and Sheridan arch, and a warm, arid climate with rare storms. The lower Gypsum Spring unit was deposited in a restricted basin, with the middle and upper units reflecting subsequent deepening and freshening of the Jurassic sea. Most of the Sundance Formation was deposited in a relatively quiet, open-marine environment. Individual units represent shoaling conditions during minor regressions. Storms cut channels into sand bars, which were filled with coquinoid deposits.« less

BIO::Phylo-phyloinformatic analysis using perl.

PubMed

Vos, Rutger A; Caravas, Jason; Hartmann, Klaas; Jensen, Mark A; Miller, Chase

2011-02-27

Phyloinformatic analyses involve large amounts of data and metadata of complex structure. Collecting, processing, analyzing, visualizing and summarizing these data and metadata should be done in steps that can be automated and reproduced. This requires flexible, modular toolkits that can represent, manipulate and persist phylogenetic data and metadata as objects with programmable interfaces. This paper presents Bio::Phylo, a Perl5 toolkit for phyloinformatic analysis. It implements classes and methods that are compatible with the well-known BioPerl toolkit, but is independent from it (making it easy to install) and features a richer API and a data model that is better able to manage the complex relationships between different fundamental data and metadata objects in phylogenetics. It supports commonly used file formats for phylogenetic data including the novel NeXML standard, which allows rich annotations of phylogenetic data to be stored and shared. Bio::Phylo can interact with BioPerl, thereby giving access to the file formats that BioPerl supports. Many methods for data simulation, transformation and manipulation, the analysis of tree shape, and tree visualization are provided. Bio::Phylo is composed of 59 richly documented Perl5 modules. It has been deployed successfully on a variety of computer architectures (including various Linux distributions, Mac OS X versions, Windows, Cygwin and UNIX-like systems). It is available as open source (GPL) software from http://search.cpan.org/dist/Bio-Phylo.

BIO::Phylo-phyloinformatic analysis using perl

PubMed Central

2011-01-01

Background Phyloinformatic analyses involve large amounts of data and metadata of complex structure. Collecting, processing, analyzing, visualizing and summarizing these data and metadata should be done in steps that can be automated and reproduced. This requires flexible, modular toolkits that can represent, manipulate and persist phylogenetic data and metadata as objects with programmable interfaces. Results This paper presents Bio::Phylo, a Perl5 toolkit for phyloinformatic analysis. It implements classes and methods that are compatible with the well-known BioPerl toolkit, but is independent from it (making it easy to install) and features a richer API and a data model that is better able to manage the complex relationships between different fundamental data and metadata objects in phylogenetics. It supports commonly used file formats for phylogenetic data including the novel NeXML standard, which allows rich annotations of phylogenetic data to be stored and shared. Bio::Phylo can interact with BioPerl, thereby giving access to the file formats that BioPerl supports. Many methods for data simulation, transformation and manipulation, the analysis of tree shape, and tree visualization are provided. Conclusions Bio::Phylo is composed of 59 richly documented Perl5 modules. It has been deployed successfully on a variety of computer architectures (including various Linux distributions, Mac OS X versions, Windows, Cygwin and UNIX-like systems). It is available as open source (GPL) software from http://search.cpan.org/dist/Bio-Phylo PMID:21352572

Microscopic information processing and communication in crowd dynamics

NASA Astrophysics Data System (ADS)

Henein, Colin Marc; White, Tony

2010-11-01

Due, perhaps, to the historical division of crowd dynamics research into psychological and engineering approaches, microscopic crowd models have tended toward modelling simple interchangeable particles with an emphasis on the simulation of physical factors. Despite the fact that people have complex (non-panic) behaviours in crowd disasters, important human factors in crowd dynamics such as information discovery and processing, changing goals and communication have not yet been well integrated at the microscopic level. We use our Microscopic Human Factors methodology to fuse a microscopic simulation of these human factors with a popular microscopic crowd model. By tightly integrating human factors with the existing model we can study the effects on the physical domain (movement, force and crowd safety) when human behaviour (information processing and communication) is introduced. In a large-room egress scenario with ample exits, information discovery and processing yields a crowd of non-interchangeable individuals who, despite close proximity, have different goals due to their different beliefs. This crowd heterogeneity leads to complex inter-particle interactions such as jamming transitions in open space; at high crowd energies, we found a freezing by heating effect (reminiscent of the disaster at Central Lenin Stadium in 1982) in which a barrier formation of naïve individuals trying to reach blocked exits prevented knowledgeable ones from exiting. Communication, when introduced, reduced this barrier formation, increasing both exit rates and crowd safety.

Modeling the assembly order of multimeric heteroprotein complexes

PubMed Central

Esquivel-Rodriguez, Juan; Terashi, Genki; Christoffer, Charles; Shin, Woong-Hee

2018-01-01

Protein-protein interactions are the cornerstone of numerous biological processes. Although an increasing number of protein complex structures have been determined using experimental methods, relatively fewer studies have been performed to determine the assembly order of complexes. In addition to the insights into the molecular mechanisms of biological function provided by the structure of a complex, knowing the assembly order is important for understanding the process of complex formation. Assembly order is also practically useful for constructing subcomplexes as a step toward solving the entire complex experimentally, designing artificial protein complexes, and developing drugs that interrupt a critical step in the complex assembly. There are several experimental methods for determining the assembly order of complexes; however, these techniques are resource-intensive. Here, we present a computational method that predicts the assembly order of protein complexes by building the complex structure. The method, named Path-LzerD, uses a multimeric protein docking algorithm that assembles a protein complex structure from individual subunit structures and predicts assembly order by observing the simulated assembly process of the complex. Benchmarked on a dataset of complexes with experimental evidence of assembly order, Path-LZerD was successful in predicting the assembly pathway for the majority of the cases. Moreover, when compared with a simple approach that infers the assembly path from the buried surface area of subunits in the native complex, Path-LZerD has the strong advantage that it can be used for cases where the complex structure is not known. The path prediction accuracy decreased when starting from unbound monomers, particularly for larger complexes of five or more subunits, for which only a part of the assembly path was correctly identified. As the first method of its kind, Path-LZerD opens a new area of computational protein structure modeling and will be an indispensable approach for studying protein complexes. PMID:29329283

Modeling the assembly order of multimeric heteroprotein complexes.

PubMed

Peterson, Lenna X; Togawa, Yoichiro; Esquivel-Rodriguez, Juan; Terashi, Genki; Christoffer, Charles; Roy, Amitava; Shin, Woong-Hee; Kihara, Daisuke

2018-01-01

Protein-protein interactions are the cornerstone of numerous biological processes. Although an increasing number of protein complex structures have been determined using experimental methods, relatively fewer studies have been performed to determine the assembly order of complexes. In addition to the insights into the molecular mechanisms of biological function provided by the structure of a complex, knowing the assembly order is important for understanding the process of complex formation. Assembly order is also practically useful for constructing subcomplexes as a step toward solving the entire complex experimentally, designing artificial protein complexes, and developing drugs that interrupt a critical step in the complex assembly. There are several experimental methods for determining the assembly order of complexes; however, these techniques are resource-intensive. Here, we present a computational method that predicts the assembly order of protein complexes by building the complex structure. The method, named Path-LzerD, uses a multimeric protein docking algorithm that assembles a protein complex structure from individual subunit structures and predicts assembly order by observing the simulated assembly process of the complex. Benchmarked on a dataset of complexes with experimental evidence of assembly order, Path-LZerD was successful in predicting the assembly pathway for the majority of the cases. Moreover, when compared with a simple approach that infers the assembly path from the buried surface area of subunits in the native complex, Path-LZerD has the strong advantage that it can be used for cases where the complex structure is not known. The path prediction accuracy decreased when starting from unbound monomers, particularly for larger complexes of five or more subunits, for which only a part of the assembly path was correctly identified. As the first method of its kind, Path-LZerD opens a new area of computational protein structure modeling and will be an indispensable approach for studying protein complexes.

Application of ion exchange resin in floating drug delivery system.

PubMed

Upadhye, Abhijeet A; Ambike, Anshuman A; Mahadik, Kakasaheb R; Paradkar, Anant

2008-10-01

The purpose of this study was to explore the application of low-density ion exchange resin (IER) Tulsion(R) 344, for floating drug delivery system (FDDS), and study the effect of its particle size on rate of complexation, water uptake, drug release, and in situ complex formation. Batch method was used for the preparation of complexes, which were characterized by physical methods. Tablet containing resin with high degree of crosslinking showed buoyancy lag time (BLT) of 5-8 min. Decreasing the particle size of resin showed decrease in water uptake and drug release, with no significant effect on the rate of complexation and in situ complex formation for both preformed complexes (PCs) and physical mixtures (PMs). Thus, low-density and high degree of crosslinking of resin and water uptake may be the governing factor for controlling the initial release of tablet containing PMs but not in situ complex formation. However, further sustained release may be due to in situ complex formation.

Absorption spectrometric study of charge transfer complex formation between 4-acetamidophenol (paracetamol) and a series of quinones including Vitamin K 3

NASA Astrophysics Data System (ADS)

Saha, Avijit; Mukherjee, Asok K.

2004-07-01

The formation of charge transfer (CT) complexes of 4-acetamidophenol (commonly called 'paracetamol') and a series of quinones (including Vitamin K 3) has been studied spectrophotometrically in ethanol medium. The vertical ionisation potential of paracetamol and the degrees of charge transfer of the complexes in their ground state has been estimated from the trends in the charge transfer bands. The oscillator and transition dipole strengths of the complexes have been determined from the CT absorption spectra at 298 K. The complexes have been found by Job's method of continuous variation to have the uncommon 2:1 (paracetamol:quinone) stoichiometry in each case. The enthalpies and entropies of formation of the complexes have been obtained by determining their formation constants at five different temperatures.

Fast and Efficient XML Data Access for Next-Generation Mass Spectrometry.

PubMed

Röst, Hannes L; Schmitt, Uwe; Aebersold, Ruedi; Malmström, Lars

2015-01-01

In mass spectrometry-based proteomics, XML formats such as mzML and mzXML provide an open and standardized way to store and exchange the raw data (spectra and chromatograms) of mass spectrometric experiments. These file formats are being used by a multitude of open-source and cross-platform tools which allow the proteomics community to access algorithms in a vendor-independent fashion and perform transparent and reproducible data analysis. Recent improvements in mass spectrometry instrumentation have increased the data size produced in a single LC-MS/MS measurement and put substantial strain on open-source tools, particularly those that are not equipped to deal with XML data files that reach dozens of gigabytes in size. Here we present a fast and versatile parsing library for mass spectrometric XML formats available in C++ and Python, based on the mature OpenMS software framework. Our library implements an API for obtaining spectra and chromatograms under memory constraints using random access or sequential access functions, allowing users to process datasets that are much larger than system memory. For fast access to the raw data structures, small XML files can also be completely loaded into memory. In addition, we have improved the parsing speed of the core mzML module by over 4-fold (compared to OpenMS 1.11), making our library suitable for a wide variety of algorithms that need fast access to dozens of gigabytes of raw mass spectrometric data. Our C++ and Python implementations are available for the Linux, Mac, and Windows operating systems. All proposed modifications to the OpenMS code have been merged into the OpenMS mainline codebase and are available to the community at https://github.com/OpenMS/OpenMS.

Fast and Efficient XML Data Access for Next-Generation Mass Spectrometry

PubMed Central

Röst, Hannes L.; Schmitt, Uwe; Aebersold, Ruedi; Malmström, Lars

2015-01-01

Motivation In mass spectrometry-based proteomics, XML formats such as mzML and mzXML provide an open and standardized way to store and exchange the raw data (spectra and chromatograms) of mass spectrometric experiments. These file formats are being used by a multitude of open-source and cross-platform tools which allow the proteomics community to access algorithms in a vendor-independent fashion and perform transparent and reproducible data analysis. Recent improvements in mass spectrometry instrumentation have increased the data size produced in a single LC-MS/MS measurement and put substantial strain on open-source tools, particularly those that are not equipped to deal with XML data files that reach dozens of gigabytes in size. Results Here we present a fast and versatile parsing library for mass spectrometric XML formats available in C++ and Python, based on the mature OpenMS software framework. Our library implements an API for obtaining spectra and chromatograms under memory constraints using random access or sequential access functions, allowing users to process datasets that are much larger than system memory. For fast access to the raw data structures, small XML files can also be completely loaded into memory. In addition, we have improved the parsing speed of the core mzML module by over 4-fold (compared to OpenMS 1.11), making our library suitable for a wide variety of algorithms that need fast access to dozens of gigabytes of raw mass spectrometric data. Availability Our C++ and Python implementations are available for the Linux, Mac, and Windows operating systems. All proposed modifications to the OpenMS code have been merged into the OpenMS mainline codebase and are available to the community at https://github.com/OpenMS/OpenMS. PMID:25927999

Bacterial formate hydrogenlyase complex.

PubMed

McDowall, Jennifer S; Murphy, Bonnie J; Haumann, Michael; Palmer, Tracy; Armstrong, Fraser A; Sargent, Frank

2014-09-23

Under anaerobic conditions, Escherichia coli can carry out a mixed-acid fermentation that ultimately produces molecular hydrogen. The enzyme directly responsible for hydrogen production is the membrane-bound formate hydrogenlyase (FHL) complex, which links formate oxidation to proton reduction and has evolutionary links to Complex I, the NADH:quinone oxidoreductase. Although the genetics, maturation, and some biochemistry of FHL are understood, the protein complex has never been isolated in an intact form to allow biochemical analysis. In this work, genetic tools are reported that allow the facile isolation of FHL in a single chromatographic step. The core complex is shown to comprise HycE (a [NiFe] hydrogenase component termed Hyd-3), FdhF (the molybdenum-dependent formate dehydrogenase-H), and three iron-sulfur proteins: HycB, HycF, and HycG. A proportion of this core complex remains associated with HycC and HycD, which are polytopic integral membrane proteins believed to anchor the core complex to the cytoplasmic side of the membrane. As isolated, the FHL complex retains formate hydrogenlyase activity in vitro. Protein film electrochemistry experiments on Hyd-3 demonstrate that it has a unique ability among [NiFe] hydrogenases to catalyze production of H2 even at high partial pressures of H2. Understanding and harnessing the activity of the FHL complex is critical to advancing future biohydrogen research efforts.

Experimental and numerical study of hydraulic fracture geometry in shale formations with complex geologic conditions

NASA Astrophysics Data System (ADS)

Ma, Xinfang; Zhou, Tong; Zou, Yushi

2017-05-01

Strike-slip fault geostress and dipping laminated structures in Lujiaping shale formation typically result in difficultly predicting hydraulic fracture (HF) geometries. In this study, a novel 3D fracture propagation model based on discrete element method (DEM) is established. A series of simulations is performed to illustrate the influence of vertical stress difference (△σv = σv-σh), fluid viscosity, and injection rate, on HF growth geometry in the dipping layered formation. Results reveal that the fracturing fluid can easily infiltrate the dipping bedding plane (BP) interfaces with low net pressure for △σv = 1 MPa. HF height growth is also restricted. With increased △σv, fracture propagation in the vertical direction is enhanced, and a fracture network is formed by VF and partially opened dipping BPs. However, it is likely to create simple VF for △σv = 20 MPa. Appropriately increasing fracturing fluid viscosity and injection rate is conductive to weakening the containment effect of BPs on HF growth by increasing the fluid net pressure. However, no indication is found on whether a higher fracturing fluid viscosity is better. Higher viscosity can reduce the activation of BPs, so a stimulated reservoir volume is not necessarily increased. All these results can serve as theoretical guidance for the optimization of fracturing treatments in Lujiaping shale formation.

jsPhyloSVG: a javascript library for visualizing interactive and vector-based phylogenetic trees on the web.

PubMed

Smits, Samuel A; Ouverney, Cleber C

2010-08-18

Many software packages have been developed to address the need for generating phylogenetic trees intended for print. With an increased use of the web to disseminate scientific literature, there is a need for phylogenetic trees to be viewable across many types of devices and feature some of the interactive elements that are integral to the browsing experience. We propose a novel approach for publishing interactive phylogenetic trees. We present a javascript library, jsPhyloSVG, which facilitates constructing interactive phylogenetic trees from raw Newick or phyloXML formats directly within the browser in Scalable Vector Graphics (SVG) format. It is designed to work across all major browsers and renders an alternative format for those browsers that do not support SVG. The library provides tools for building rectangular and circular phylograms with integrated charting. Interactive features may be integrated and made to respond to events such as clicks on any element of the tree, including labels. jsPhyloSVG is an open-source solution for rendering dynamic phylogenetic trees. It is capable of generating complex and interactive phylogenetic trees across all major browsers without the need for plugins. It is novel in supporting the ability to interpret the tree inference formats directly, exposing the underlying markup to data-mining services. The library source code, extensive documentation and live examples are freely accessible at www.jsphylosvg.com.

Diaphragm opening effects on shock wave formation and acceleration in a rectangular cross section channel

NASA Astrophysics Data System (ADS)

Pakdaman, S. A.; Garcia, M.; Teh, E.; Lincoln, D.; Trivedi, M.; Alves, M.; Johansen, C.

2016-11-01

Shock wave formation and acceleration in a high-aspect ratio cross section shock tube were studied experimentally and numerically. The relative importance of geometric effects and diaphragm opening time on shock formation are assessed. The diaphragm opening time was controlled through the use of slit-type (fast opening time) and petal-type (slow opening time) diaphragms. A novel method of fabricating the petal-type diaphragms, which results in a consistent burst pressure and symmetric opening without fragmentation, is presented. High-speed schlieren photography was used to visualize the unsteady propagation of the lead shock wave and trailing gas dynamic structures. Surface-mounted pressure sensors were used to capture the spatial and temporal development of the pressure field. Unsteady Reynolds-Averaged Navier-Stokes simulation predictions using the shear-stress-transport turbulence model are compared to the experimental data. Simulation results are used to explain the presence of high-frequency pressure oscillations observed experimentally in the driver section as well as the cause of the initial acceleration and subsequent rapid decay of shock velocity measured along the top and bottom channel surfaces. A one-dimensional theoretical model predicting the effect of the finite opening time of the diaphragm on the rate of driver depressurization and shock acceleration is proposed. The model removes the large amount of empiricism that accompanies existing models published in the literature. Model accuracy is assessed through comparisons with experiments and simulations. Limitations of and potential improvements in the model are discussed.

Dependence of cell adhesion on extracellular matrix materials formed on pore bridge boundaries by nanopore opening and closing geometry.

PubMed

Kim, Sueon; Han, Dong Yeol; Chen, Zhenzhong; Lee, Won Gu

2018-04-30

In this study, we report experimental results for characterization of the growth and formation of pore bridge materials that modified the adhesion structures of cells cultured on nanomembranes with opening and closing geometry. To perform the proof-of-concept experiments, we fabricated two types of anodized alumina oxide substrates with single-sided opening (i.e., one side open, but closed at the other side) and double-sided opening (i.e., both sides open). In our experiment, we compared the densities of pores formed and of bridge materials which differently act as connective proteins depending on the size of pores. The results show that the pore opening geometry can be used to promote the net contact force between pores, resulting in the growth and formation of pore bridge materials before and after cell culture. The results also imply that the bridge materials can be used to attract the structural protrusion of filopodia that can promote the adhesion of cell-to-cell and cell-to-pore bridge. It is observed that the shape and size of cellular structures of filopodia depend on the presence of pore bridge materials. Overall, this observation brought us a significant clue that cells cultured on nanopore substrates would change the adhesion property depending on not only the formation of nanopores formed on the surface of topological substrates, but also that of pore bridge materials by its morphological growth.

The Unwalled Garden: Growth of the OpenCourseWare Consortium, 2001-2008

ERIC Educational Resources Information Center

Carson, Steve

2009-01-01

This article traces the development of the OpenCourseWare movement, including the origin of the concept at the Massachusetts Institute of Technology (MIT), the implementation of the MIT OpenCourseWare project, and the idea's spread into the global educational community, ultimately resulting in the formation of the OpenCourseWare Consortium. The…

Exploratory analysis of environmental interactions in central California

USGS Publications Warehouse

De Cola, Lee; Falcone, Neil L.

1996-01-01

As part of its global change research program, the United States Geological Survey (USGS) has produced raster data that describe the land cover of the United States using a consistent format. The data consist of elevations, satellite measurements, computed vegetation indices, land cover classes, and ancillary political, topographic and hydrographic information. This open-file report uses some of these data to explore the environment of a (256-km)? region of central California. We present various visualizations of the data, multiscale correlations between topography and vegetation, a path analysis of more complex statistical interactions, and a map that portrays the influence of agriculture on the region's vegetation. An appendix contains C and Mathematica code used to generate the graphics and some of the analysis.

The Importance of Lake Overflow Floods for Early Martian Landscape Evolution: Insights From Licus Vallis

NASA Technical Reports Server (NTRS)

Goudge, T. A.; Fassett, C. I.

2017-01-01

Open-basin lake outlet valleys are incised when water breaches the basin-confining topography and overflows. Outlet valleys record this flooding event and provide insight into how the lake and surrounding terrain evolved over time. Here we present a study of the paleolake outlet Licus Vallis, a >350 km long, >2 km wide, >100 m deep valley that heads at the outlet breach of an approx.30 km diameter impact crater. Multiple geomorphic features of this valley system suggest it records a more complex evolution than formation from a single lake overflow flood. This provides unique insight into the paleohydrology of lakes on early Mars, as we can make inferences beyond the most recent phase of activity..

Avalanches, loading and finite size effects in 2D amorphous plasticity: results from a finite element model

NASA Astrophysics Data System (ADS)

Sandfeld, Stefan; Budrikis, Zoe; Zapperi, Stefano; Fernandez Castellanos, David

2015-02-01

Crystalline plasticity is strongly interlinked with dislocation mechanics and nowadays is relatively well understood. Concepts and physical models of plastic deformation in amorphous materials on the other hand—where the concept of linear lattice defects is not applicable—still are lagging behind. We introduce an eigenstrain-based finite element lattice model for simulations of shear band formation and strain avalanches. Our model allows us to study the influence of surfaces and finite size effects on the statistics of avalanches. We find that even with relatively complex loading conditions and open boundary conditions, critical exponents describing avalanche statistics are unchanged, which validates the use of simpler scalar lattice-based models to study these phenomena.

Targeting nanodisks via a single chain variable antibody--apolipoprotein chimera.

PubMed

Iovannisci, David M; Beckstead, Jennifer A; Ryan, Robert O

2009-02-06

Nanodisks (ND) are nanometer scale complexes of phospholipid and apolipoprotein that have been shown to function as drug delivery vehicles. ND harboring significant quantities of the antifungal agent, amphotericin B, or the bioactive isoprenoid, all trans retinoic acid, have been generated and characterized. As currently formulated, ND possess limited targeting capability. In this study, we constructed a single chain variable antibody (scFv).apolipoprotein chimera and assessed the ability of this fusion protein to form ND and recognize the antigen to which the scFv is directed. Data obtained revealed that alpha-vimentin scFv.apolipoprotein A-I is functional in ND formation and antigen recognition, opening the door to the use of such chimeras in targeting drug-enriched ND to specific tissues.

Electronic Repositories of Marked Student Work and Their Contributions to Formative Evaluation

ERIC Educational Resources Information Center

Heinrich, Eva

2004-01-01

The educational literature shows that formative assessment is highly conducive to learning. The tasks given to students in formative assessment generally require open-ended responses that can be given, for example, in essay-type format and that are assessed by a human marker. An essential component is the formative feedback provided by the marker…

DNA melting analysis: application of the "open tube" format for detection of mutant KRAS.

PubMed

Botezatu, Irina V; Kondratova, Valentina N; Shelepov, Valery P; Lichtenstein, Anatoly V

2011-12-15

High-resolution melting (HRM) analysis is a very effective method for genotyping and mutation scanning that is usually performed just after PCR amplification (the "closed tube" format). Though simple and convenient, the closed tube format makes the HRM dependent on the PCR mix, not generally optimal for DNA melting analysis. Here, the "open tube" format, namely the post-PCR optimization procedure (amplicon shortening and solution chemistry modification), is proposed. As a result, mutation scanning of short amplicons becomes feasible on a standard real-time PCR instrument (not primarily designed for HRM) using SYBR Green I. This approach has allowed us to considerably enhance the sensitivity of detecting mutant KRAS using both low- and high-resolution systems (the Bio-Rad iQ5-SYBR Green I and Bio-Rad CFX96-EvaGreen, respectively). The open tube format, though more laborious than the closed tube one, can be used in situations when maximal sensitivity of the method is needed. It also permits standardization of DNA melting experiments and the introduction of instruments of a "lower level" into the range of those suitable for mutation scanning. Copyright © 2011 Elsevier Inc. All rights reserved.

The First Results of Monitoring the Formation and Destruction of the Ice Cover in Winter 2014-2015 on Ilmen Lake according to the Measurements of Dual-Frequency Precipitation Radar

NASA Astrophysics Data System (ADS)

Karaev, V. Yu.; Panfilova, M. A.; Titchenko, Yu. A.; Meshkov, E. M.; Balandina, G. N.; Andreeva, Z. V.

2017-12-01

The launch of the Dual-frequency Precipitation Radar (DPR) opens up new opportunities for studying and monitoring the land and inland waters. It is the first time radar with a swath (±65°) covering regions with cold climate where waters are covered with ice and land with snow for prolonged periods of time has been used. It is also the first time that the remote sensing is carried out at small incidence angles (less than 19°) at two frequencies (13.6 and 35.5 GHz). The high spatial resolution (4-5 km) significantly increases the number of objects that can be studied using the new radar. Ilmen Lake is chosen as the first test object for the development of complex programs for processing and analyzing data obtained by the DPR. The problem of diagnostics of ice-cover formation and destruction according to DPR data has been considered. It is shown that the dependence of the radar backscatter cross section on the incidence angle for autumn ice is different from that of spring ice, and can be used for classification. A comparison with scattering on the water surface has shown that, at incidence angles exceeding 10°, it is possible to discern all three types of reflecting surfaces: open water, autumn ice, and spring ice, under the condition of making repeated measurements to avoid possible ambiguity caused by wind.

Thermodynamic Presynthetic Considerations for Ring-Opening Polymerization

PubMed Central

2016-01-01

The need for polymers for high-end applications, coupled with the desire to mimic nature’s macromolecular machinery fuels the development of innovative synthetic strategies every year. The recently acquired macromolecular-synthetic tools increase the precision and enable the synthesis of polymers with high control and low dispersity. However, regardless of the specificity, the polymerization behavior is highly dependent on the monomeric structure. This is particularly true for the ring-opening polymerization of lactones, in which the ring size and degree of substitution highly influence the polymer formation properties. In other words, there are two important factors to contemplate when considering the particular polymerization behavior of a specific monomer: catalytic specificity and thermodynamic equilibrium behavior. This perspective focuses on the latter and undertakes a holistic approach among the different lactones with regard to the equilibrium thermodynamic polymerization behavior and its relation to polymer synthesis. This is summarized in a monomeric overview diagram that acts as a presynthetic directional cursor for synthesizing highly specific macromolecules; the means by which monomer equilibrium conversion relates to starting temperature, concentration, ring size, degree of substitution, and its implications for polymerization behavior are discussed. These discussions emphasize the importance of considering not only the catalytic system but also the monomer size and structure relations to thermodynamic equilibrium behavior. The thermodynamic equilibrium behavior relation with a monomer structure offers an additional layer of complexity to our molecular toolbox and, if it is harnessed accordingly, enables a powerful route to both monomer formation and intentional macromolecular design. PMID:26795940

Thermodynamic Presynthetic Considerations for Ring-Opening Polymerization.

PubMed

Olsén, Peter; Odelius, Karin; Albertsson, Ann-Christine

2016-03-14

The need for polymers for high-end applications, coupled with the desire to mimic nature's macromolecular machinery fuels the development of innovative synthetic strategies every year. The recently acquired macromolecular-synthetic tools increase the precision and enable the synthesis of polymers with high control and low dispersity. However, regardless of the specificity, the polymerization behavior is highly dependent on the monomeric structure. This is particularly true for the ring-opening polymerization of lactones, in which the ring size and degree of substitution highly influence the polymer formation properties. In other words, there are two important factors to contemplate when considering the particular polymerization behavior of a specific monomer: catalytic specificity and thermodynamic equilibrium behavior. This perspective focuses on the latter and undertakes a holistic approach among the different lactones with regard to the equilibrium thermodynamic polymerization behavior and its relation to polymer synthesis. This is summarized in a monomeric overview diagram that acts as a presynthetic directional cursor for synthesizing highly specific macromolecules; the means by which monomer equilibrium conversion relates to starting temperature, concentration, ring size, degree of substitution, and its implications for polymerization behavior are discussed. These discussions emphasize the importance of considering not only the catalytic system but also the monomer size and structure relations to thermodynamic equilibrium behavior. The thermodynamic equilibrium behavior relation with a monomer structure offers an additional layer of complexity to our molecular toolbox and, if it is harnessed accordingly, enables a powerful route to both monomer formation and intentional macromolecular design.

An investigation of multi-rate sound decay under strongly non-diffuse conditions: The crypt of the Cathedral of Cadiz

NASA Astrophysics Data System (ADS)

Martellotta, Francesco; Álvarez-Morales, Lidia; Girón, Sara; Zamarreño, Teófilo

2018-05-01

Multi-rate sound decays are often found and studied in complex systems of coupled volumes where diffuse field conditions generally apply, although the openings connecting different sub-spaces are by themselves potential causes of non-diffuse behaviour. However, in presence of spaces in which curved surfaces clearly prevent diffuse field behaviour from being established, things become more complex and require more sophisticated tools (or, better, combinations of them) to be fully understood. As an example of such complexity, the crypt of the Cathedral of Cadiz is a relatively small space characterised by a central vaulted rotunda, with five radial galleries with flat and low ceiling. In addition, the crypt is connected to the main cathedral volume by means of several small openings. Acoustic measurements carried out in the crypt pointed out the existence of at least two decay processes combined, in some points, with flutter echoes. Application of conventional methods of analysis pointed out the existence of significant differences between early decay time and reverberation time, but was inconclusive in explaining the origin of the observed phenomena. The use of more robust Bayesian analysis permitted the conclusion that the late decay appearing in the crypt had a different rate than that observed in the cathedral, thus excluding the explanation based on acoustic coupling of different volumes. Finally, processing impulse responses collected by means of a B-format microphone to obtain directional intensity maps demonstrated that the late decay was originated from the rotunda where a repetitive reflection pattern appeared between the floor and the dome causing both flutter echoes and a longer reverberation time.

Layering in peralkaline magmas, Ilímaussaq Complex, S Greenland

NASA Astrophysics Data System (ADS)

Hunt, Emma J.; Finch, Adrian A.; Donaldson, Colin H.

2017-01-01

The peralkaline to agpaitic Ilímaussaq Complex, S. Greenland, displays spectacular macrorhythmic (> 5 m) layering via the kakortokite (agpaitic nepheline syenite), which outcrops as the lowest exposed rocks in the complex. This study applies crystal size distribution (CSD) analyses and eudialyte-group mineral chemical compositions to study the marker horizon, Unit 0, and the contact to the underlying Unit - 1. Unit 0 is the best-developed unit in the kakortokites and as such is ideal for gaining insight into processes of crystal formation and growth within the layered kakortokite. The findings are consistent with a model whereby the bulk of the black and red layers developed through in situ crystallisation at the crystal mush-magma interface, whereas the white layer developed through a range of processes operating throughout the magma chamber, including density segregation (gravitational settling and flotation). Primary textures were modified through late-stage textural coarsening via grain overgrowth. An open-system model is proposed, where varying concentrations of halogens, in combination with undercooling, controlled crystal nucleation and growth to form Unit 0. Our observations suggest that the model is applicable more widely to the layering throughout the kakortokite series and potentially other layered peralkaline/agpaitic rocks around the world.

A novel medical image data-based multi-physics simulation platform for computational life sciences.

PubMed

Neufeld, Esra; Szczerba, Dominik; Chavannes, Nicolas; Kuster, Niels

2013-04-06

Simulating and modelling complex biological systems in computational life sciences requires specialized software tools that can perform medical image data-based modelling, jointly visualize the data and computational results, and handle large, complex, realistic and often noisy anatomical models. The required novel solvers must provide the power to model the physics, biology and physiology of living tissue within the full complexity of the human anatomy (e.g. neuronal activity, perfusion and ultrasound propagation). A multi-physics simulation platform satisfying these requirements has been developed for applications including device development and optimization, safety assessment, basic research, and treatment planning. This simulation platform consists of detailed, parametrized anatomical models, a segmentation and meshing tool, a wide range of solvers and optimizers, a framework for the rapid development of specialized and parallelized finite element method solvers, a visualization toolkit-based visualization engine, a Python scripting interface for customized applications, a coupling framework, and more. Core components are cross-platform compatible and use open formats. Several examples of applications are presented: hyperthermia cancer treatment planning, tumour growth modelling, evaluating the magneto-haemodynamic effect as a biomarker and physics-based morphing of anatomical models.

Structural analysis of NADPH depleted bovine liver catalase and its inhibitor complexes

PubMed Central

Sugadev, Ragumani; Ponnuswamy, M.N.; Sekar, K.

2011-01-01

To study the functional role of NADPH during mammalian catalase inhibition, the X-ray crystal structures of NADPH-depleted bovine liver catalase and its inhibitor complexes, cyanide and azide, determined at 2.8Å resolution. From the complex structures it is observed that subunits with and without an inhibitor/catalytic water molecule are linked by N-terminal domain swapping. Comparing mammalian- and fungal- catalases, we speculate that NADPH-depleted mammalian catalases may function as a domain-swapped dimer of dimers, especially during inactivation by inhibitors like cyanide and azide. We further speculate that in mammalian catalases the N-terminal hinge-loop region and α-helix is the structural element that senses NADPH binding. Although the above arguments are speculative and need further verification, as a whole our studies have opened up a new possibility, viz. that mammalian catalase acts as a domain-swapped dimer of dimers, especially during inhibitor binding. To generalize this concept to the formation of the inactive state in mammalian catalases in the absence of tightly bound NADPH molecules needs further exploration. The present study adds one more intriguing fact to the existing mysteries of mammalian catalases. PMID:21968615

EvoluCode: Evolutionary Barcodes as a Unifying Framework for Multilevel Evolutionary Data.

PubMed

Linard, Benjamin; Nguyen, Ngoc Hoan; Prosdocimi, Francisco; Poch, Olivier; Thompson, Julie D

2012-01-01

Evolutionary systems biology aims to uncover the general trends and principles governing the evolution of biological networks. An essential part of this process is the reconstruction and analysis of the evolutionary histories of these complex, dynamic networks. Unfortunately, the methodologies for representing and exploiting such complex evolutionary histories in large scale studies are currently limited. Here, we propose a new formalism, called EvoluCode (Evolutionary barCode), which allows the integration of different evolutionary parameters (eg, sequence conservation, orthology, synteny …) in a unifying format and facilitates the multilevel analysis and visualization of complex evolutionary histories at the genome scale. The advantages of the approach are demonstrated by constructing barcodes representing the evolution of the complete human proteome. Two large-scale studies are then described: (i) the mapping and visualization of the barcodes on the human chromosomes and (ii) automatic clustering of the barcodes to highlight protein subsets sharing similar evolutionary histories and their functional analysis. The methodologies developed here open the way to the efficient application of other data mining and knowledge extraction techniques in evolutionary systems biology studies. A database containing all EvoluCode data is available at: http://lbgi.igbmc.fr/barcodes.

Antarctic glaciation caused ocean circulation changes at the Eocene-Oligocene transition

NASA Astrophysics Data System (ADS)

Goldner, A.; Herold, N.; Huber, M.

2014-07-01

Two main hypotheses compete to explain global cooling and the abrupt growth of the Antarctic ice sheet across the Eocene-Oligocene transition about 34 million years ago: thermal isolation of Antarctica due to southern ocean gateway opening, and declining atmospheric CO2 (refs 5, 6). Increases in ocean thermal stratification and circulation in proxies across the Eocene-Oligocene transition have been interpreted as a unique signature of gateway opening, but at present both mechanisms remain possible. Here, using a coupled ocean-atmosphere model, we show that the rise of Antarctic glaciation, rather than altered palaeogeography, is best able to explain the observed oceanographic changes. We find that growth of the Antarctic ice sheet caused enhanced northward transport of Antarctic intermediate water and invigorated the formation of Antarctic bottom water, fundamentally reorganizing ocean circulation. Conversely, gateway openings had much less impact on ocean thermal stratification and circulation. Our results support available evidence that CO2 drawdown--not gateway opening--caused Antarctic ice sheet growth, and further show that these feedbacks in turn altered ocean circulation. The precise timing and rate of glaciation, and thus its impacts on ocean circulation, reflect the balance between potentially positive feedbacks (increases in sea ice extent and enhanced primary productivity) and negative feedbacks (stronger southward heat transport and localized high-latitude warming). The Antarctic ice sheet had a complex, dynamic role in ocean circulation and heat fluxes during its initiation, and these processes are likely to operate in the future.

Antarctic glaciation caused ocean circulation changes at the Eocene-Oligocene transition.

PubMed

Goldner, A; Herold, N; Huber, M

2014-07-31

Two main hypotheses compete to explain global cooling and the abrupt growth of the Antarctic ice sheet across the Eocene-Oligocene transition about 34 million years ago: thermal isolation of Antarctica due to southern ocean gateway opening, and declining atmospheric CO2 (refs 5, 6). Increases in ocean thermal stratification and circulation in proxies across the Eocene-Oligocene transition have been interpreted as a unique signature of gateway opening, but at present both mechanisms remain possible. Here, using a coupled ocean-atmosphere model, we show that the rise of Antarctic glaciation, rather than altered palaeogeography, is best able to explain the observed oceanographic changes. We find that growth of the Antarctic ice sheet caused enhanced northward transport of Antarctic intermediate water and invigorated the formation of Antarctic bottom water, fundamentally reorganizing ocean circulation. Conversely, gateway openings had much less impact on ocean thermal stratification and circulation. Our results support available evidence that CO2 drawdown--not gateway opening--caused Antarctic ice sheet growth, and further show that these feedbacks in turn altered ocean circulation. The precise timing and rate of glaciation, and thus its impacts on ocean circulation, reflect the balance between potentially positive feedbacks (increases in sea ice extent and enhanced primary productivity) and negative feedbacks (stronger southward heat transport and localized high-latitude warming). The Antarctic ice sheet had a complex, dynamic role in ocean circulation and heat fluxes during its initiation, and these processes are likely to operate in the future.

NOAA's Data Catalog and the Federal Open Data Policy

NASA Astrophysics Data System (ADS)

Wengren, M. J.; de la Beaujardiere, J.

2014-12-01

The 2013 Open Data Policy Presidential Directive requires Federal agencies to create and maintain a 'public data listing' that includes all agency data that is currently or will be made publicly-available in the future. The directive requires the use of machine-readable and open formats that make use of 'common core' and extensible metadata formats according to the best practices published in an online repository called 'Project Open Data', to use open licenses where possible, and to adhere to existing metadata and other technology standards to promote interoperability. In order to meet the requirements of the Open Data Policy, the National Oceanic and Atmospheric Administration (NOAA) has implemented an online data catalog that combines metadata from all subsidiary NOAA metadata catalogs into a single master inventory. The NOAA Data Catalog is available to the public for search and discovery, providing access to the NOAA master data inventory through multiple means, including web-based text search, OGC CS-W endpoint, as well as a native Application Programming Interface (API) for programmatic query. It generates on a daily basis the Project Open Data JavaScript Object Notation (JSON) file required for compliance with the Presidential directive. The Data Catalog is based on the open source Comprehensive Knowledge Archive Network (CKAN) software and runs on the Amazon Federal GeoCloud. This presentation will cover topics including mappings of existing metadata in standard formats (FGDC-CSDGM and ISO 19115 XML ) to the Project Open Data JSON metadata schema, representation of metadata elements within the catalog, and compatible metadata sources used to feed the catalog to include Web Accessible Folder (WAF), Catalog Services for the Web (CS-W), and Esri ArcGIS.com. It will also discuss related open source technologies that can be used together to build a spatial data infrastructure compliant with the Open Data Policy.

Deformations and Structural Evolution of Mesozoic Complexes in Western Chukotka

NASA Astrophysics Data System (ADS)

Golionko, B. G.; Vatrushkina, E. V.; Verzhbitskii, V. E.; Sokolov, S. D.; Tuchkova, M. I.

2018-01-01

Detailed structural investigations have been carried out in the Pevek district to specify tectonic evolution of the Chukotka mesozoids. The earliest south-verging folds F1 formed in Triassic rocks at the first deformation stage DI. These structures are overlapped by the northern-verging folds F2 and overthrusts pertain to the second deformation stage DII. Folding structures F1 and F2 were deformed by shear folds F3, completing stage DII. The DI and DII structures are complicated by roughly NS-trending normal faults marking deformation stage DIII. It has been established that DI is related to the onset of opening of the Amerasian Basin in the Early Jurassic, or, alternatively, to the later accretion of the Kulpolnei ensimatic arc toward the Chukotka microcontinent. DII marks the collision of Siberia and the Chukotka microcontinent in the Late Neocomian. Normal faulting under the roughly E-W-trending extension during DIII is likely related to rift opening of the Podvodnikov and Makarov-Toll basins in the deep Amerasian Basin. Formation of the Okhotsk-Chukotka volcanoplutonic belt completed the structural evolution of the studied region.

Improvement of hemocompatibility in centrifugal blood pump with hydrodynamic bearings and semi-open impeller: in vitro evaluation.

PubMed

Kosaka, Ryo; Maruyama, Osamu; Nishida, Masahiro; Yada, Toru; Saito, Sakae; Hirai, Shusaku; Yamane, Takashi

2009-10-01

We have developed a noncontact-type centrifugal blood pump with hydrodynamic bearings and a semi-open impeller for mechanical circulatory assist. The impeller is levitated by an original spiral-groove thrust bearing and a herringbone-groove journal bearing, without any additional displacement-sensing module or additional complex control circuits. The pump was improved by optimizing the groove direction of the spiral-groove thrust bearing and the pull-up magnetic force between the rotor magnet and the stator coil against the impeller. To evaluate hemocompatibility, we conducted a levitation performance test and in vitro hemocompatibility tests by means of a mock-up circulation loop. In the hemolysis test, the normalized index of hemolysis was reduced from 0.721 to 0.0335 g/100 L corresponding to an expansion of the bearing gap from 1.1 to 56.1 microm. In the in vitro antithrombogenic test, blood pumps with a wide thrust bearing gap were effective in preventing thrombus formation. Through in vitro evaluation tests, we confirmed that hemocompatibility was improved by balancing the hydrodynamic fluid dynamics and magnetic forces.

Automation Hooks Architecture Trade Study for Flexible Test Orchestration

NASA Technical Reports Server (NTRS)

Lansdowne, Chatwin A.; Maclean, John R.; Graffagnino, Frank J.; McCartney, Patrick A.

2010-01-01

We describe the conclusions of a technology and communities survey supported by concurrent and follow-on proof-of-concept prototyping to evaluate feasibility of defining a durable, versatile, reliable, visible software interface to support strategic modularization of test software development. The objective is that test sets and support software with diverse origins, ages, and abilities can be reliably integrated into test configurations that assemble and tear down and reassemble with scalable complexity in order to conduct both parametric tests and monitored trial runs. The resulting approach is based on integration of three recognized technologies that are currently gaining acceptance within the test industry and when combined provide a simple, open and scalable test orchestration architecture that addresses the objectives of the Automation Hooks task. The technologies are automated discovery using multicast DNS Zero Configuration Networking (zeroconf), commanding and data retrieval using resource-oriented Restful Web Services, and XML data transfer formats based on Automatic Test Markup Language (ATML). This open-source standards-based approach provides direct integration with existing commercial off-the-shelf (COTS) analysis software tools.

Approximate quasiparticle correction for calculations of the energy gap in two-dimensional materials

NASA Astrophysics Data System (ADS)

Guilhon, I.; Koda, D. S.; Ferreira, L. G.; Marques, M.; Teles, L. K.

2018-01-01

At the same time that two-dimensional (2D) systems open possibilities for new physics and applications, they present a higher challenge for electronic structure calculations, especially concerning excitations. The achievement of a fast and accurate practical model that incorporates approximate quasiparticle corrections can further open an avenue for more reliable band structure calculations of complex systems such as interactions of 2D materials with substrates or molecules, as well as the formation of van der Waals heterostructures. In this work, we demonstrate that the performance of the fast and parameter-free DFT-1/2 method is comparable with state-of-the-art GW and superior to the HSE06 hybrid functional in the majority set of the 34 different 2D materials studied. Moreover, based on the knowledge of the method and chemical information of the material, we can predict the small number of cases in which the method is not so effective and also provide the best recipe for an optimized DFT-1/2 method based on the electronegativity difference of the bonding atoms.

Mechanistic investigation of the formation of H2 from HCOOH with a dinuclear Ru model complex for formate hydrogen lyase.

PubMed

Tokunaga, Taisuke; Yatabe, Takeshi; Matsumoto, Takahiro; Ando, Tatsuya; Yoon, Ki-Seok; Ogo, Seiji

2017-01-01

We report the mechanistic investigation of catalytic H 2 evolution from formic acid in water using a formate-bridged dinuclear Ru complex as a formate hydrogen lyase model. The mechanistic study is based on isotope-labeling experiments involving hydrogen isotope exchange reaction.

Real-time observation of the initiation of RNA polymerase II transcription.

PubMed

Fazal, Furqan M; Meng, Cong A; Murakami, Kenji; Kornberg, Roger D; Block, Steven M

2015-09-10

Biochemical and structural studies have shown that the initiation of RNA polymerase II transcription proceeds in the following stages: assembly of the polymerase with general transcription factors and promoter DNA in a 'closed' preinitiation complex (PIC); unwinding of about 15 base pairs of the promoter DNA to form an 'open' complex; scanning downstream to a transcription start site; synthesis of a short transcript, thought to be about 10 nucleotides long; and promoter escape. Here we have assembled a 32-protein, 1.5-megadalton PIC derived from Saccharomyces cerevisiae, and observe subsequent initiation processes in real time with optical tweezers. Contrary to expectation, scanning driven by the transcription factor IIH involved the rapid opening of an extended transcription bubble, averaging 85 base pairs, accompanied by the synthesis of a transcript up to the entire length of the extended bubble, followed by promoter escape. PICs that failed to achieve promoter escape nevertheless formed open complexes and extended bubbles, which collapsed back to closed or open complexes, resulting in repeated futile scanning.

In situ U-Th-Pb ages of the Miaoya carbonatite complex in the South Qinling orogenic belt, central China

NASA Astrophysics Data System (ADS)

Ying, Yuancan; Chen, Wei; Lu, Jue; Jiang, Shao-Yong; Yang, Yueheng

2017-10-01

The Miaoya carbonatite complex in the South Qinling orogenic belt hosts one of the largest rare earth element (REE)-Nb deposits in China that is composed of carbonatite and syenite. The emplacement age of the complex and the geochronological relationship between the carbonatite and syenite have long been debated. In this study, in situ U-Th-Pb ages have been obtained for the constituent minerals zircon, monazite and columbite from carbonatite and syenite of the Miaoya complex, together with their chemical and isotopic compositions. In situ trace element compositions for zircon from carbonatite and syenite are highly variable. The zircon displays slightly heavy REE (HREE)-enriched chondrite-normalized patterns with no Eu anomaly and various light REE (LREE) contents. In situ Th-Pb dating for zircon from the Miaoya complex by laser ablation ICP-MS yields ages of 442.6 ± 4.0 Ma (n = 53) for syenite and 426.5 ± 8.0 Ma (n = 23) for carbonatite. Monazite from carbonatite and syenite shows similar chondrite-normalized REE patterns and yields a consistent Th-Pb age of 240 Ma. Based on petrographic and chemical composition, columbite from the carbonatite can be identified into two groups. The columbite dispersed within carbonatite is characterized by slightly LREE-enriched chondrite-normalized REE patterns, whereas columbite associated with apatite is characterized by LREE-depleted trends. Columbite has been further determined to have a weighted mean 206Pb/238U age of 232.8 ± 4.5 Ma (n = 9) using LA-ICP-MS. Detailed geochronological and chemical investigations suggest that there were two major episodes of magmatic/metasomatic activities in the formational history of the Miaoya carbonatite complex. The early alkaline magmatism emplaced in the Silurian was related to the opening of the Mianlue Ocean, whereas the late metasomatism or hydrothermal overprint occurred during the Triassic South Qinling orogeny. The latter serves as the major ore formation period for both REE (e.g., monazite) and Nb (e.g., columbite).

77 FR 72337 - Apps for Vehicles Challenge

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-05

... innovation while rigorously protecting privacy. The primary fuel for the Energy Data Initiative is open data. Open data can take many forms but generally includes information that is machine-readable, freely accessible and in an industry-standard format. In particular, open data from the private sector made...

Making Conferences Human Places of Learning

ERIC Educational Resources Information Center

Kenny, Michael

2014-01-01

Open Space Technology is a cumbersome name for a participative conference model that enables dynamic inclusive engagement and challenges traditional, highly structured hierarchical conference formats. Based on self-organising systems, (Wenger, 1998) Open Space Technology conferences have an open process, start with no agenda and empower the most…

Evolution of Lava Sheets for LIPs: Types of Local and Regional Trends

NASA Astrophysics Data System (ADS)

Rakhmenkulova, I. F.; Sharapov, V. N.

2011-12-01

The North-Atlantic Igneous Province (NAIP), the Permian-Triassic traps of the Siberian Platform (SP), and the volcanic shields of the Hawaiian Ridge can be regarded as the examples of local and regional trends for lava sheets evolution of LIPs. Complex statistical analysis for distribution functions of petrogenic and trace components showed that cyclicity and spatial asymmetry for melt compositions are typical for all lava sheets of LIPs. NAIP has the following features: 1) the formation of continental swell and its rifting; 2) the oceanic basin formation as a system of open basins at the east and the opening of the Central Atlantic to the north with the transverse volcanic zone of the Ferraro Ridge; 3) quick opening of the oceanic basin with the formation and accretion of lava sheet in the centre of the spreading zone (MOR). At the western NAIP part, during the sheet breakage, magnesian melts were forming, in the east - 'typical' trap tholeiitic association with thick lava profiles; oceanic part of the system contains various oceanic basalts. Iceland lava sheet passed through at least three subsequent formation stages with typical petrochemical igneous rock complexes. There are local petrochemical trends in the Iceland sheet: as the basalt crust thickens, acid melt amounts increase. The Permian-Triassic SP traps at the southern part of the Khatanga Rift (where the province started to develop spatially) have the following zones: layered profiles of tuffaceous rocks in the Tunguska Syncline, with various quantities of lava flows in the upper part of the profiles; to the south, within the holes between the net of fissure and central lava-breccia volcanic structures, reloaded tuff material is located; more to the south this structural zone changes to swarms of dyke-diatreme structures having typical near-vent depressions. The explosive coefficient within these zones increases from the north to the south. In the western part of trap zone there is a petrochemical zoning - in general basalts become less magnesian from the Norilsk mulde to the Angaro-Ilim iron-ore region, while intrusive rocks become more titanic and alkaline. In local time distribution functions of petrogenic and trace components various trends are recorded. The above-mentioned LIP characteristics for the Hawaiian volcanic ridge have the following specific features: 1) lava compositions and volumes change from the north to the south along the strike of the Hawaiian-Emperor Chain; 2) lava compositions in the southern part of the Hawaiian Ridge are asymmetric transversely; 3) magma compositions in local lava shields for Kea and Loa lines of the southern part of the Hawaiian Ridge are cyclic; 4) volcanogenic rocks of this area have some general properties: the compositions of petrogenic and trace components, as well as and the amounts of Pb and Hf isotopes increase in lavas from the south to the north; there are no spatial trends for Ti compounds and Sr isotopes; the amounts of Al, Fe, Mn, Na, K; P, C oxides, as well as the amounts of Sr, Eu, Tb, Rb, La, Th and Nd, Os isotopes decrease. We think that the recorded variation of LIP parameters is due to geodynamic conditions and the lithosphere rocks compositions.

Analysis of the Enhanced Stability of R(+)-Alpha Lipoic Acid by the Complex Formation with Cyclodextrins

PubMed Central

Ikuta, Naoko; Sugiyama, Hironori; Shimosegawa, Hiroshi; Nakane, Rie; Ishida, Yoshiyuki; Uekaji, Yukiko; Nakata, Daisuke; Pallauf, Kathrin; Rimbach, Gerald; Terao, Keiji; Matsugo, Seiichi

2013-01-01

R(+)-alpha lipoic acid (RALA) is one of the cofactors for mitochondrial enzymes and, therefore, plays a central role in energy metabolism. RALA is unstable when exposed to low pH or heat, and therefore, it is difficult to use enantiopure RALA as a pharma- and nutra-ceutical. In this study, we have aimed to stabilize RALA through complex formation with cyclodextrins (CDs). α-CD, β-CD and γ-CD were used for the formation of these RALA-CD complexes. We confirmed the complex formation using differential scanning calorimetry and showed by using HPLC analysis that complexed RALA is more stable than free RALA when subjected to humidity and high temperature or acidic pH conditions. Scanning electron microscopy studies showed that the particle size and shape differed depending on the cyclodextrin used for complexation. Further, the complexes of CD and RALA showed a different particle size distribution pattern compared with that of CD itself or that of the physical mixture of RALA and CD. PMID:23434662

Cl-doping of Te-rich CdTe: Complex formation, self-compensation and self-purification from first principles

NASA Astrophysics Data System (ADS)

Lindström, A.; Klintenberg, M.; Sanyal, B.; Mirbt, S.

2015-08-01

The coexistence in Te-rich CdTe of substitutional Cl-dopants, ClTe, which act as donors, and Cd vacancies, VC d - 1 , which act as electron traps, was studied from first principles utilising the HSE06 hybrid functional. We find ClTe to preferably bind to VC d - 1 and to form an acceptor complex, (ClTe-VCd)-1. The complex has a (0,-1) charge transfer level close to the valence band and shows no trap state (deep level) in the band gap. During the complex formation, the defect state of VCd-1 is annihilated and leaves the Cl-doped CdTe bandgap without any trap states (self-purification). We calculate Cl-doped CdTe to be semi-insulating with a Fermi energy close to midgap. We calculate the formation energy of the complex to be sufficiently low to allow for spontanous defect formation upon Cl-doping (self-compensation). In addition, we quantitatively analyse the geometries, DOS, binding energies and formation energies of the (ClTe-VCd) complexes.

Copper(I)-Catalyzed Chemoselective Coupling of Cyclopropanols with Diazoesters: Ring-Opening C-C Bond Formations.

PubMed

Zhang, Hang; Wu, Guojiao; Yi, Heng; Sun, Tong; Wang, Bo; Zhang, Yan; Dong, Guangbin; Wang, Jianbo

2017-03-27

Reported herein is an exceptional chemoselective ring-opening/C(sp 3 )-C(sp 3 ) bond formation in the copper(I)-catalyzed reaction of cyclopropanols with diazo esters. The conventional O-H insertion product is essentially suppressed by judicious choice of reaction conditions. DFT calculations provide insights into the reaction mechanism and the rationale for this unusual chemoselectivity. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Microbiota of radish plants, cultivated in closed and open ecological systems

NASA Astrophysics Data System (ADS)

Tirranen, L. S.

It is common knowledge that microorganisms respond to environmental changes faster than other representatives of the living world. The major aim of this work was to examine and analyze the characteristics of the microbiota of radish culture, cultivated in the closed ecological system of human life-support Bios-3 and in an open system in different experiments. Microbial community of near-root, root zone and phyllosphere of radish were studied at the phases of seedlings, root formation, technical ripeness—by washing-off method—like microbiota of the substrate (expanded clay aggregate) and of the seeds of radish culture. Inoculation on appropriate media was made to count total quantity of anaerobic and aerobic bacteria, bacteria of coliform group, spore-forming, Proteus group, fluorescent, phytopathogenic bacteria, growing on Fermi medium, yeasts, microscopic fungi, Actinomyces. It was revealed that formation of the microbiota of radish plants depends on the age, plant cultivation technology and the specific conditions of the closed system. Composition of microbial conveyor-cultivated in phytotrons varied in quality and in quantity with plant growth phases—in the same manner as cultivation of even-aged soil and hydroponics monocultures which was determined by different qualitative and quantitative composition of root emissions in the course of plant vegetation. The higher plant component formed its own microbial complex different from that formed prior to closure. The microbial complex of vegetable polyculture is more diverse and stable than the monoculture of radish. We registered the changes in the species composition and microorganism quantity during plant cultivation in the closed system on a long-used solution. It was demonstrated that during the short-term (7 days) use of the nutrient solution in the experiments without system closing, the species composition of the microbiota of radish plants was more diverse in a multiple-aged vegetable polyculture (61 species of bacteria), than in an even-aged monoculture (32 species). Long-term use (120 days) of the solution for cultivation of multiple-aged vegetable polyculture from different radish parts in the experiment without system closing revealed 50 species, while in the experiment with the closed ecosystem only 39 species of bacteria were detected. It was found out that plant cultivation in a polyculture consisting of nine vegetable cultures is more preferable than in a monoculture, because the microbial complex is more stable, the functioning of elements is more accurate and the crop is higher.

Feedback as Dialogue: Exploring the Links between Formative Assessment and Social Software in Distance Learning

ERIC Educational Resources Information Center

Hatzipanagos, Stylianos; Warburton, Steven

2009-01-01

The paper explores the relationship between formative assessment and social software. Formative assessment practices though beneficial for student learning become marginalised and constrained in open and distance learning environments in higher education. Feedback is a key factor in formative assessment and learners can benefit from the deployment…

Exploring inclusion complexes of ionic liquids with α- and β- cyclodextrin by NMR, IR, mass, density, viscosity, surface tension and conductance study

NASA Astrophysics Data System (ADS)

Barman, Biraj Kumar; Rajbanshi, Biplab; Yasmin, Ananya; Roy, Mahendra Nath

2018-05-01

The formation of the host-guest inclusion complexes of ionic liquids namely [BMIm]Cl and [HMIm]Cl with α-CD and β-CD were studied by means of physicochemical and spectroscopic methods. Conductivity and surface tension study were in good agreement with the 1H NMR and FT-IR studies which confirm the formation of the inclusion complexes. The Density and viscosity study also supported the formation of the ICs. Further the stoichiometry was determined 1:1 for each case and the association constants and thermodynamic parameters derived supported the most feasible formation of the [BMIm]Cl- β-CD inclusion complex.

A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a Σ3 state and a closed-shell molecule

NASA Astrophysics Data System (ADS)

Fawzy, Wafaa M.

2010-10-01

A FORTRAN code is developed for simulation and fitting the fine structure of a planar weakly-bonded open-shell complex that consists of a diatomic radical in a Σ3 electronic state and a diatomic or a polyatomic closed-shell molecule. The program sets up the proper total Hamiltonian matrix for a given J value and takes account of electron-spin-electron-spin, electron-spin rotation interactions, and the quartic and sextic centrifugal distortion terms within the complex. Also, R-dependence of electron-spin-electron-spin and electron-spin rotation couplings are considered. The code does not take account of effects of large-amplitude internal rotation of the diatomic radical within the complex. It is assumed that the complex has a well defined equilibrium geometry so that effects of large amplitude motion are negligible. Therefore, the computer code is suitable for a near-rigid rotor. Numerical diagonalization of the matrix provides the eigenvalues and the eigenfunctions that are necessary for calculating energy levels, frequencies, relative intensities of infrared or microwave transitions, and expectation values of the quantum numbers within the complex. Goodness of all the quantum numbers, with exception of J and parity, depends on relative sizes of the product of the rotational constants and quantum numbers (i.e. BJ, CJ, and AK), electron-spin-electron-spin, and electron-spin rotation couplings, as well as the geometry of the complex. Therefore, expectation values of the quantum numbers are calculated in the eigenfunctions basis of the complex. The computational time for the least squares fits has been significantly reduced by using the Hellman-Feynman theory for calculating the derivatives. The computer code is useful for analysis of high resolution infrared and microwave spectra of a planar near-rigid weakly-bonded open-shell complex that contains a diatomic fragment in a Σ3 electronic state and a closed-shell molecule. The computer program was successfully applied to analysis and fitting the observed high resolution infrared spectra of the O 2sbnd HF/O 2sbnd DF and O 2sbnd N 2O complexes. Test input file for simulation and fitting the high resolution infrared spectrum of the O 2sbnd DF complex is provided. Program summaryProgram title: TSIG_COMP Catalogue identifier: AEGM_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEGM_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 10 030 No. of bytes in distributed program, including test data, etc.: 51 663 Distribution format: tar.gz Programming language: Fortran 90, free format Computer: SGI Origin 3400, workstations and PCs Operating system: Linux, UNIX and Windows (see Restrictions below) RAM: Case dependent Classification: 16.2 Nature of problem: TSIG_COMP calculates frequencies, relative intensities, and expectation values of the various quantum numbers and parities of bound states involved in allowed ro-vibrational transitions in semi-rigid planar weakly-bonded open-shell complexes. The complexes of interest contain a free radical in a Σ3 state and a closed-shell partner, where the electron-spin-electron-spin interaction, electron-spin rotation interaction, and centrifugal forces significantly modify the spectral patterns. To date, ab initio methods are incapable of taking these effects into account to provide accurate predictions for the ro-vibrational energy levels of the complexes of interest. In the TSIG_COMP program, the problem is solved by using the proper effective Hamiltonian and molecular basis set. Solution method: The program uses a Hamiltonian operator that takes into account vibration, end-over-end rotation, electron-spin-electron-spin and electron-spin rotation interactions as well as the various centrifugal distortion terms. The Hamiltonian operator and the molecular basis set are used to set up the Hamiltonian matrix in the inertial axis system of the complex of interest. Diagonalization of the Hamiltonian matrix provides the eigenvalues and the eigenfunctions for the bound ro-vibrational states. These eigenvalues and eigenfunctions are used to calculate frequencies and relative intensities of the allowed infrared or microwave transitions as well as expectation values of all the quantum numbers and parities of states involved in the transitions. The program employs the method of least squares fits to fit the observed frequencies to the calculated frequencies to provide the molecular parameters that determine the geometry of the complex of interest. Restrictions: The number of transitions and parameters included in the fits is limited to 80 parameters and 200 transitions. However, these numbers can be increased by adjusting dimensions of the arrays (not recommended). Running the program under MS windows is recommended for simulations of any number of transitions and for fitting a relatively small number of parameters and transitions (maximum 15 parameters and 82 transitions), for fitting larger number of parameters run time error may occur. Because spectra of weakly bonded complexes are recorded at low temperatures, in most of cases fittings can be performed under MS windows. Running time: Problem-dependent. The provided test input for Linux fits 82 transitions and 21 parameters, the actual run time is 62 minutes. The provided test input file for MS windows fits 82 transitions and 15 parameters; the actual runtime is 5 minutes.

Assessment approaches in massive open online courses: Possibilities, challenges and future directions

NASA Astrophysics Data System (ADS)

Xiong, Yao; Suen, Hoi K.

2018-03-01

The development of massive open online courses (MOOCs) has launched an era of large-scale interactive participation in education. While massive open enrolment and the advances of learning technology are creating exciting potentials for lifelong learning in formal and informal ways, the implementation of efficient and effective assessment is still problematic. To ensure that genuine learning occurs, both assessments for learning (formative assessments), which evaluate students' current progress, and assessments of learning (summative assessments), which record students' cumulative progress, are needed. Providers' more recent shift towards the granting of certificates and digital badges for course accomplishments also indicates the need for proper, secure and accurate assessment results to ensure accountability. This article examines possible assessment approaches that fit open online education from formative and summative assessment perspectives. The authors discuss the importance of, and challenges to, implementing assessments of MOOC learners' progress for both purposes. Various formative and summative assessment approaches are then identified. The authors examine and analyse their respective advantages and disadvantages. They conclude that peer assessment is quite possibly the only universally applicable approach in massive open online education. They discuss the promises, practical and technical challenges, current developments in and recommendations for implementing peer assessment. They also suggest some possible future research directions.

Transcription initiation complex structures elucidate DNA opening.

PubMed

Plaschka, C; Hantsche, M; Dienemann, C; Burzinski, C; Plitzko, J; Cramer, P

2016-05-19

Transcription of eukaryotic protein-coding genes begins with assembly of the RNA polymerase (Pol) II initiation complex and promoter DNA opening. Here we report cryo-electron microscopy (cryo-EM) structures of yeast initiation complexes containing closed and open DNA at resolutions of 8.8 Å and 3.6 Å, respectively. DNA is positioned and retained over the Pol II cleft by a network of interactions between the TATA-box-binding protein TBP and transcription factors TFIIA, TFIIB, TFIIE, and TFIIF. DNA opening occurs around the tip of the Pol II clamp and the TFIIE 'extended winged helix' domain, and can occur in the absence of TFIIH. Loading of the DNA template strand into the active centre may be facilitated by movements of obstructing protein elements triggered by allosteric binding of the TFIIE 'E-ribbon' domain. The results suggest a unified model for transcription initiation with a key event, the trapping of open promoter DNA by extended protein-protein and protein-DNA contacts.

Rapamycin-induced oligomer formation system of FRB-FKBP fusion proteins.

PubMed

Inobe, Tomonao; Nukina, Nobuyuki

2016-07-01

Most proteins form larger protein complexes and perform multiple functions in the cell. Thus, artificial regulation of protein complex formation controls the cellular functions that involve protein complexes. Although several artificial dimerization systems have already been used for numerous applications in biomedical research, cellular protein complexes form not only simple dimers but also larger oligomers. In this study, we showed that fusion proteins comprising the induced heterodimer formation proteins FRB and FKBP formed various oligomers upon addition of rapamycin. By adjusting the configuration of fusion proteins, we succeeded in generating an inducible tetramer formation system. Proteins of interest also formed tetramers by fusing to the inducible tetramer formation system, which exhibits its utility in a broad range of biological applications. Copyright © 2015 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

A starburst region at the tip of the Galactic bar around l=347-350

NASA Astrophysics Data System (ADS)

Marco, Amparo; Negueruela, Ignacio; González-Fernández, Carlos; Maíz-Apellániz, Jesús; Dorda, Ricardo; Clark, J. Simon

2015-08-01

In the past few years, several clusters of red supergiants have been discovered in a small region of the Milky Way, close to the base of the Scutum-Crux Arm and the tip of the Long Bar, between l=24º and l=29º. According to the number of observed red supergiants and using population synthesis models, they must contain very large stellar populations to harbour so many RSGs, some of them being candidates to the most massive young clusters in the Galaxy. These massive open clusters are part of a huge structure most likely containing hundreds of red supergiants. These results suggest that the Scutum complex represents a giant star formation region triggered by dynamical excitation by the Galactic bar, whose tip is believed to intersect the Scutum-Crux Arm close to this region. If this scenario is correct, a similar structure would be expected close to the opposite end of the Galactic long bar. We must find in an area between l=347º-350º (these sight lines include the expected location of the far tip of the Galactic bar in the model of González-Fernández et al. (2012)) likely candidates to very massive open clusters.We are carrying out a comprehensive optical and infrared photometric and spectroscopic study of this region containing the open clusters VdBH 222, Teutsch 85 and their surroundings. We have analyzed the population of VdBH 222 and we have found a large population of luminous supergiants and OB stars. The cluster lies behind ~7.5 mag of extinction and has a probable distance of ~ 10 kpc and an age of ~12 Ma. VdBH 222 is a young massive cluster with a likely mass > 20000 Msolar. Now, we are analyzing the population of the open cluster Teutsch 85 and surroundings, finding a numerous population of supergiants.In this work, we will discuss the possible role of the Galactic bar in triggering the formation of starburst clusters.

75 FR 56133 - Savannah Coastal Refuges' Complex, GA and SC

Federal Register 2010, 2011, 2012, 2013, 2014

2010-09-15

..., open waters, forested habitats, scrub/shrub habitats, grasslands, and open lands. All ponds, levees... management programs for impoundments, beaches, wetlands, open waters, forested habitats, scrub/shrub habitats... habitat management strategy. Impoundments, beaches, wetlands, open waters, forested habitats, scrub/shrub...

The OpenEarth Framework (OEF) for the 3D Visualization of Integrated Earth Science Data

NASA Astrophysics Data System (ADS)

Nadeau, David; Moreland, John; Baru, Chaitan; Crosby, Chris

2010-05-01

Data integration is increasingly important as we strive to combine data from disparate sources and assemble better models of the complex processes operating at the Earth's surface and within its interior. These data are often large, multi-dimensional, and subject to differing conventions for data structures, file formats, coordinate spaces, and units of measure. When visualized, these data require differing, and sometimes conflicting, conventions for visual representations, dimensionality, symbology, and interaction. All of this makes the visualization of integrated Earth science data particularly difficult. The OpenEarth Framework (OEF) is an open-source data integration and visualization suite of applications and libraries being developed by the GEON project at the University of California, San Diego, USA. Funded by the NSF, the project is leveraging virtual globe technology from NASA's WorldWind to create interactive 3D visualization tools that combine and layer data from a wide variety of sources to create a holistic view of features at, above, and beneath the Earth's surface. The OEF architecture is open, cross-platform, modular, and based upon Java. The OEF's modular approach to software architecture yields an array of mix-and-match software components for assembling custom applications. Available modules support file format handling, web service communications, data management, user interaction, and 3D visualization. File parsers handle a variety of formal and de facto standard file formats used in the field. Each one imports data into a general-purpose common data model supporting multidimensional regular and irregular grids, topography, feature geometry, and more. Data within these data models may be manipulated, combined, reprojected, and visualized. The OEF's visualization features support a variety of conventional and new visualization techniques for looking at topography, tomography, point clouds, imagery, maps, and feature geometry. 3D data such as seismic tomography may be sliced by multiple oriented cutting planes and isosurfaced to create 3D skins that trace feature boundaries within the data. Topography may be overlaid with satellite imagery, maps, and data such as gravity and magnetics measurements. Multiple data sets may be visualized simultaneously using overlapping layers within a common 3D coordinate space. Data management within the OEF handles and hides the inevitable quirks of differing file formats, web protocols, storage structures, coordinate spaces, and metadata representations. Heuristics are used to extract necessary metadata used to guide data and visual operations. Derived data representations are computed to better support fluid interaction and visualization while the original data is left unchanged in its original form. Data is cached for better memory and network efficiency, and all visualization makes use of 3D graphics hardware support found on today's computers. The OpenEarth Framework project is currently prototyping the software for use in the visualization, and integration of continental scale geophysical data being produced by EarthScope-related research in the Western US. The OEF is providing researchers with new ways to display and interrogate their data and is anticipated to be a valuable tool for future EarthScope-related research.

Photon-HDF5: Open Data Format and Computational Tools for Timestamp-based Single-Molecule Experiments

PubMed Central

Ingargiola, Antonino; Laurence, Ted; Boutelle, Robert; Weiss, Shimon; Michalet, Xavier

2017-01-01

Archival of experimental data in public databases has increasingly become a requirement for most funding agencies and journals. These data-sharing policies have the potential to maximize data reuse, and to enable confirmatory as well as novel studies. However, the lack of standard data formats can severely hinder data reuse. In photon-counting-based single-molecule fluorescence experiments, data is stored in a variety of vendor-specific or even setup-specific (custom) file formats, making data interchange prohibitively laborious, unless the same hardware-software combination is used. Moreover, the number of available techniques and setup configurations make it difficult to find a common standard. To address this problem, we developed Photon-HDF5 (www.photon-hdf5.org), an open data format for timestamp-based single-molecule fluorescence experiments. Building on the solid foundation of HDF5, Photon-HDF5 provides a platform- and language-independent, easy-to-use file format that is self-describing and supports rich metadata. Photon-HDF5 supports different types of measurements by separating raw data (e.g. photon-timestamps, detectors, etc) from measurement metadata. This approach allows representing several measurement types and setup configurations within the same core structure and makes possible extending the format in backward-compatible way. Complementing the format specifications, we provide open source software to create and convert Photon-HDF5 files, together with code examples in multiple languages showing how to read Photon-HDF5 files. Photon-HDF5 allows sharing data in a format suitable for long term archival, avoiding the effort to document custom binary formats and increasing interoperability with different analysis software. We encourage participation of the single-molecule community to extend interoperability and to help defining future versions of Photon-HDF5. PMID:28649160

Photon-HDF5: Open Data Format and Computational Tools for Timestamp-based Single-Molecule Experiments.

PubMed

Ingargiola, Antonino; Laurence, Ted; Boutelle, Robert; Weiss, Shimon; Michalet, Xavier

2016-02-13

Archival of experimental data in public databases has increasingly become a requirement for most funding agencies and journals. These data-sharing policies have the potential to maximize data reuse, and to enable confirmatory as well as novel studies. However, the lack of standard data formats can severely hinder data reuse. In photon-counting-based single-molecule fluorescence experiments, data is stored in a variety of vendor-specific or even setup-specific (custom) file formats, making data interchange prohibitively laborious, unless the same hardware-software combination is used. Moreover, the number of available techniques and setup configurations make it difficult to find a common standard. To address this problem, we developed Photon-HDF5 (www.photon-hdf5.org), an open data format for timestamp-based single-molecule fluorescence experiments. Building on the solid foundation of HDF5, Photon-HDF5 provides a platform- and language-independent, easy-to-use file format that is self-describing and supports rich metadata. Photon-HDF5 supports different types of measurements by separating raw data (e.g. photon-timestamps, detectors, etc) from measurement metadata. This approach allows representing several measurement types and setup configurations within the same core structure and makes possible extending the format in backward-compatible way. Complementing the format specifications, we provide open source software to create and convert Photon-HDF5 files, together with code examples in multiple languages showing how to read Photon-HDF5 files. Photon-HDF5 allows sharing data in a format suitable for long term archival, avoiding the effort to document custom binary formats and increasing interoperability with different analysis software. We encourage participation of the single-molecule community to extend interoperability and to help defining future versions of Photon-HDF5.

Photon-HDF5: open data format and computational tools for timestamp-based single-molecule experiments

NASA Astrophysics Data System (ADS)

Ingargiola, Antonino; Laurence, Ted; Boutelle, Robert; Weiss, Shimon; Michalet, Xavier

2016-02-01

Archival of experimental data in public databases has increasingly become a requirement for most funding agencies and journals. These data-sharing policies have the potential to maximize data reuse, and to enable confirmatory as well as novel studies. However, the lack of standard data formats can severely hinder data reuse. In photon-counting-based single-molecule fluorescence experiments, data is stored in a variety of vendor-specific or even setup-specific (custom) file formats, making data interchange prohibitively laborious, unless the same hardware-software combination is used. Moreover, the number of available techniques and setup configurations make it difficult to find a common standard. To address this problem, we developed Photon-HDF5 (www.photon-hdf5.org), an open data format for timestamp-based single-molecule fluorescence experiments. Building on the solid foundation of HDF5, Photon- HDF5 provides a platform- and language-independent, easy-to-use file format that is self-describing and supports rich metadata. Photon-HDF5 supports different types of measurements by separating raw data (e.g. photon-timestamps, detectors, etc) from measurement metadata. This approach allows representing several measurement types and setup configurations within the same core structure and makes possible extending the format in backward-compatible way. Complementing the format specifications, we provide open source software to create and convert Photon- HDF5 files, together with code examples in multiple languages showing how to read Photon-HDF5 files. Photon- HDF5 allows sharing data in a format suitable for long term archival, avoiding the effort to document custom binary formats and increasing interoperability with different analysis software. We encourage participation of the single-molecule community to extend interoperability and to help defining future versions of Photon-HDF5.

Open Genetic Code: on open source in the life sciences.

PubMed

Deibel, Eric

2014-01-01

The introduction of open source in the life sciences is increasingly being suggested as an alternative to patenting. This is an alternative, however, that takes its shape at the intersection of the life sciences and informatics. Numerous examples can be identified wherein open source in the life sciences refers to access, sharing and collaboration as informatic practices. This includes open source as an experimental model and as a more sophisticated approach of genetic engineering. The first section discusses the greater flexibly in regard of patenting and the relationship to the introduction of open source in the life sciences. The main argument is that the ownership of knowledge in the life sciences should be reconsidered in the context of the centrality of DNA in informatic formats. This is illustrated by discussing a range of examples of open source models. The second part focuses on open source in synthetic biology as exemplary for the re-materialization of information into food, energy, medicine and so forth. The paper ends by raising the question whether another kind of alternative might be possible: one that looks at open source as a model for an alternative to the commodification of life that is understood as an attempt to comprehensively remove the restrictions from the usage of DNA in any of its formats.

CLIMLAB: a Python-based software toolkit for interactive, process-oriented climate modeling

NASA Astrophysics Data System (ADS)

Rose, B. E. J.

2015-12-01

Global climate is a complex emergent property of the rich interactions between simpler components of the climate system. We build scientific understanding of this system by breaking it down into component process models (e.g. radiation, large-scale dynamics, boundary layer turbulence), understanding each components, and putting them back together. Hands-on experience and freedom to tinker with climate models (whether simple or complex) is invaluable for building physical understanding. CLIMLAB is an open-ended software engine for interactive, process-oriented climate modeling. With CLIMLAB you can interactively mix and match model components, or combine simpler process models together into a more comprehensive model. It was created primarily to support classroom activities, using hands-on modeling to teach fundamentals of climate science at both undergraduate and graduate levels. CLIMLAB is written in Python and ties in with the rich ecosystem of open-source scientific Python tools for numerics and graphics. The IPython notebook format provides an elegant medium for distributing interactive example code. I will give an overview of the current capabilities of CLIMLAB, the curriculum we have developed thus far, and plans for the future. Using CLIMLAB requires some basic Python coding skills. We consider this an educational asset, as we are targeting upper-level undergraduates and Python is an increasingly important language in STEM fields. However CLIMLAB is well suited to be deployed as a computational back-end for a graphical gaming environment based on earth-system modeling.

Environmental Improvement Of Opencast Mining

NASA Astrophysics Data System (ADS)

Prokopenko, S.; Sushko, A.; Filatov, Yu; Kislyakov, M.; Kislyakov, I.

2017-01-01

Existing classifications of waste dumps in the quarries are given and their phenomenological nature is clarified. The need to identify the essence of the term "dump" is shown as well as the idea of "dump" as an artificial formation with everted and mixed rocks distanced from the quarry. Essential classification of man-made rock formations in quarries is developed. Characteristic of variations of man-made waste formations in quarries is developed. To reduce harmful effects of open-pit mining, dumps should be substituted with strat-lays - man-made structures relevant to natural stratification of litho-substances. Construction of strat-lays would improve ecological and technological culture of open cast mining.

TCTEX1D4, a novel protein phosphatase 1 interactor: connecting the phosphatase to the microtubule network

PubMed Central

Korrodi-Gregório, Luís; Vieira, Sandra I.; Esteves, Sara L. C.; Silva, Joana V.; Freitas, Maria João; Brauns, Ann-Kristin; Luers, Georg; Abrantes, Joana; Esteves, Pedro J.; da Cruz e Silva, Odete A. B.; Fardilha, Margarida; da Cruz e Silva, Edgar F.

2013-01-01

Summary Reversible phosphorylation plays an important role as a mechanism of intracellular control in eukaryotes. PPP1, a major eukaryotic Ser/Thr-protein phosphatase, acquires its specificity by interacting with different protein regulators, also known as PPP1 interacting proteins (PIPs). In the present work we characterized a physiologically relevant PIP in testis. Using a yeast two-hybrid screen with a human testis cDNA library, we identified a novel PIP of PPP1CC2 isoform, the T-complex testis expressed protein 1 domain containing 4 (TCTEX1D4) that has recently been described as a Tctex1 dynein light chain family member. The overlay assays confirm that TCTEX1D4 interacts with the different spliced isoforms of PPP1CC. Also, the binding domain occurs in the N-terminus, where a consensus PPP1 binding motif (PPP1BM) RVSF is present. The distribution of TCTEX1D4 in testis suggests its involvement in distinct functions, such as TGFβ signaling at the blood–testis barrier and acrosome cap formation. Immunofluorescence in human ejaculated sperm shows that TCTEX1D4 is present in the flagellum and in the acrosome region of the head. Moreover, TCTEX1D4 and PPP1 co-localize in the microtubule organizing center (MTOC) and microtubules in cell cultures. Importantly, the TCTEX1D4 PPP1BM seems to be relevant for complex formation, for PPP1 retention in the MTOC and movement along microtubules. These novel results open new avenues to possible roles of this dynein, together with PPP1. In essence TCTEX1D4/PPP1C complex appears to be involved in microtubule dynamics, sperm motility, acrosome reaction and in the regulation of the blood–testis barrier. PMID:23789093

Neutrophil extracellular traps in vasculitis, friend or foe?

PubMed

Söderberg, Daniel; Segelmark, Mårten

2018-01-01

Neutrophil extracellular traps (NETs) can be found at the sites of vascular lesions and in the circulation of patients with active small vessel vasculitis. Neutrophils from vasculitis patients release more NETs in vitro, and NETs have properties that can harm the vasculature both directly and indirectly. There are several ways to interfere with NET formation, which open for new therapeutic options. However, there are several types of NETs and different mechanisms of NET formation, and these might have different effects on inflammation. Here we review recent findings regarding the pathogenesis and therapeutic potentials of NETs in vasculitis. Experimental mouse models support a role for NETs in promoting vascular damage, where histones and mitochondrial DNA appear to be driving forces. Impaired formation of NETs, however, in an SLE-like mouse model leads to more severe disease, suggesting that NETs can be important in limiting inflammation. Studies on drug-induced vasculitis reveal that levamisole can induce NETosis via muscarinic receptors, predisposing for the generation of autoantibodies, including antineutrophil cytoplasmic autoantibodies (ANCA). This supports the notion that NETs can bridge the innate and adaptive immune systems. NETs can participate in the pathogenesis of vasculitis, but in some models there also seem to be protective effects of NETs. This complexity needs further evaluation with experimental models that are as specific as possible for human primary vasculitis.

SWIFT MODELLER: a Java based GUI for molecular modeling.

PubMed

Mathur, Abhinav; Shankaracharya; Vidyarthi, Ambarish S

2011-10-01

MODELLER is command line argument based software which requires tedious formatting of inputs and writing of Python scripts which most people are not comfortable with. Also the visualization of output becomes cumbersome due to verbose files. This makes the whole software protocol very complex and requires extensive study of MODELLER manuals and tutorials. Here we describe SWIFT MODELLER, a GUI that automates formatting, scripting and data extraction processes and present it in an interactive way making MODELLER much easier to use than before. The screens in SWIFT MODELLER are designed keeping homology modeling in mind and their flow is a depiction of its steps. It eliminates the formatting of inputs, scripting processes and analysis of verbose output files through automation and makes pasting of the target sequence as the only prerequisite. Jmol (3D structure visualization tool) has been integrated into the GUI which opens and demonstrates the protein data bank files created by the MODELLER software. All files required and created by the software are saved in a folder named after the work instance's date and time of execution. SWIFT MODELLER lowers the skill level required for the software through automation of many of the steps in the original software protocol, thus saving an enormous amount of time per instance and making MODELLER very easy to work with.

Mineralogical and Geochemical Trends in a Fluviolacustrine Sequence in Gale Crater, Mars

NASA Technical Reports Server (NTRS)

Rampe, E.; Ming, D.; Morris, R.; Blake, D.; Vaniman, D.; Bristow, T.; Chipera, S.; Yen, A.; Grotzinger, J.; DesMarais, D.

2016-01-01

The Mars Science Laboratory rover, Curiosity, landed at Gale crater in August 2012 and has been investigating a sequence of dominantly fluviolacustrine sediments deposited 3.6-3.2 billion years ago. Curiosity collects quantitative mineralogical data with the CheMin XRD/XRF instrument and quantitative chemical data with the APXS and ChemCam instruments. These datasets show stratigraphic mineralogical and geochemical variability that suggest a complex aqueous history. The Murray Formation, primarily composed of fine-laminated mudstone, has been studied in detail since the arrival at the Pahrump Hills in September 2014. CheMin data from four samples show variable amounts of iron oxides, phyllosilicates, sulfates, amorphous and crystalline silica, and mafic silicate minerals. Geochemical data throughout the section show that there is significant variability in Zn, Ni, and Mn concentrations. Mineralogical and geochemical trends with stratigraphy suggest one of possibly several aqueous episodes involved alteration in an open system under acidic pH, though other working hypotheses may explain these and other trends. Data from the Murray Formation contrast with those collected from the Sheepbed mudstone located approximately 60 meters below the base of the Murray Formation, which showed evidence for diagenesis in a closed system at circumneutral pH. Ca-sulfates filled late-stage veins in both mudstones.

Structural basis of Arp2/3 complex inhibition by GMF, Coronin, and Arpin

PubMed Central

Sokolova, Olga S.; Chemeris, Angelina; Guo, Siyang; Alioto, Salvatore L.; Gandhi, Meghal; Padrick, Shae; Pechnikova, Evgeniya; David, Violaine; Gautreau, Alexis; Goode, Bruce L.

2017-01-01

The evolutionarily conserved Arp2/3 complex plays a central role in nucleating the branched actin filament arrays that drive cell migration, endocytosis, and other processes. To better understand Arp2/3 complex regulation, we used single particle electron microscopy to compare the structures of Arp2/3 complex bound to three different inhibitory ligands: GMF, Coronin, and Arpin. Although the three inhibitors have distinct binding sites on Arp2/3 complex, they each induced an ‘open’ nucleation-inactive conformation. Coronin promoted a standard (previously described) open conformation of Arp2/3 complex, with the N-terminal β-propeller domain of Coronin positioned near the p35/ARPC2 subunit of Arp2/3 complex. GMF induced two distinct open conformations of Arp2/3 complex, which correlated with two suggested binding sites for GMF. Further, GMF synergized with Coronin in inhibiting actin nucleation by Arp2/3 complex. Arpin, which uses VCA-related acidic (A) motifs to interact with the Arp2/3 complex, induced the standard open conformation, and two new masses appeared at positions near Arp2 and Arp3. Further, Arpin showed additive inhibitory effects on Arp2/3 complex with Coronin and GMF. Together, these data suggest that Arp2/3 complex conformation is highly polymorphic and that its activities can be controlled combinatorially by different inhibitory ligands. PMID:27939292

Study of the formation of soluble complexes of sodium caseinate and xanthan in solution.

PubMed

Bouhannache, Bouchra; HadjSadok, Abdelkader; Touabet, Abdelkrim

2017-09-01

The main objective of this work was to determinate the optimum conditions for the formation of soluble complexes between sodium caseinate and xanthan in solution at neutral pH, in the presence of the NaCl. The study of the influence of the concentrations of these three substances showed that salt was the most influent factor. It worsens the thermodynamic incompatibility of the two biopolymers in solution, when they are present at large amounts. However, it contributes to soluble complexes formation, when sodium caseinate concentration is below 5.5%. In this case, gels with enhanced rheological properties were obtained. Infrared spectroscopy confirmed that the complexes formation within these gels involves hydrophobic interactions. On the other hand, dynamic light scattering revealed that dilution cause their dissociation. These soluble complexes are promising ingredients to ensure new texturing properties.

Highly Selective Adsorption of Ethylene over Ethane in a MOF Featuring the Combination of Open Metal Site and -Complexation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Yiming; Li, Baiyan; Wu, Zili

The introduction of the combination of open metal site (OMS) and -complexation into MOF has led to very high ethylene/ethane adsorption selectivity at 318K, as illustrated in the context of MIL-101-Cr-SO 3Ag. The interactions with ethylene from both OMS and -complexation in MIL-101-Cr-SO 3Ag have been investigated by in situ IR spectroscopic studies and computational calculations, which suggest -complexation contributes dominantly to the high ethylene/ethane adsorption selectivity.

Highly Selective Adsorption of Ethylene over Ethane in a MOF Featuring the Combination of Open Metal Site and -Complexation

DOE PAGES

Zhang, Yiming; Li, Baiyan; Wu, Zili; ...

2015-01-09

The introduction of the combination of open metal site (OMS) and -complexation into MOF has led to very high ethylene/ethane adsorption selectivity at 318K, as illustrated in the context of MIL-101-Cr-SO 3Ag. The interactions with ethylene from both OMS and -complexation in MIL-101-Cr-SO 3Ag have been investigated by in situ IR spectroscopic studies and computational calculations, which suggest -complexation contributes dominantly to the high ethylene/ethane adsorption selectivity.

Nuclear magnetic resonance studies of formyltetrahydrofolate synthetase interactions with formate and methylammonium ion.

PubMed

Wendland, M F; Stevens, T H; Buttlaire, D H; Everett, G W; Himes, R H

1983-02-15

Using nuclear magnetic resonance techniques, we have measured the internuclear distances separating the nucleotide-bound metal from the carbon and hydrogen nuclei of formate as well as the carbon of methylammonium cation when bound to formyltetrahydrofolate synthetase. Measurements were made of the paramagnetic effect on the spin-lattice relaxation rates (1/T1) of 13C and 1H nuclei arising from the replacement of Mg2+ with Mn2+, which binds to the enzyme in the form of a metal-nucleotide complex. Distances from Mn2+ to the formate carbon and proton were found to be 6.3 and 7.4 A, respectively, in the E . ATP . Mn2+ . formate complex and 6.0 and 7.1 A, respectively, in the E . ADP . Mn2+ . formate complex. When tetrahydrofolate was added to the latter complex, the exchange of formate was greatly reduced and became rate limiting for relaxation. These results are consistent with substantial conformational effects produced by the binding of the cofactor. The distance from Mn2+ to the methylammonium carbon in the E . ADP . Mn2+ . CH3NH+3, E . ADP . Mn2+ . formate . CH3NH3+, and E . ADP . Mn2+ . tetrahydrofolate . CH3NH3+ complexes was estimated to be in the range of 7.4-12 A. However, in the E . ADP . Mn2+ formate . tetrahydrofolate . CH3NH3+ complex, the data suggest that exchange of cation contributes significantly to relaxation. These results, combined with other known features of the enzyme, suggest that there may be a monovalent cation site within the active site of the enzyme.

SEPALLATA3: the 'glue' for MADS box transcription factor complex formation

PubMed Central

Immink, Richard GH; Tonaco, Isabella AN; de Folter, Stefan; Shchennikova, Anna; van Dijk, Aalt DJ; Busscher-Lange, Jacqueline; Borst, Jan W; Angenent, Gerco C

2009-01-01

Background Plant MADS box proteins play important roles in a plethora of developmental processes. In order to regulate specific sets of target genes, MADS box proteins dimerize and are thought to assemble into multimeric complexes. In this study a large-scale yeast three-hybrid screen is utilized to provide insight into the higher-order complex formation capacity of the Arabidopsis MADS box family. SEPALLATA3 (SEP3) has been shown to mediate complex formation and, therefore, special attention is paid to this factor in this study. Results In total, 106 multimeric complexes were identified; in more than half of these at least one SEP protein was present. Besides the known complexes involved in determining floral organ identity, various complexes consisting of combinations of proteins known to play a role in floral organ identity specification, and flowering time determination were discovered. The capacity to form this latter type of complex suggests that homeotic factors play essential roles in down-regulation of the MADS box genes involved in floral timing in the flower via negative auto-regulatory loops. Furthermore, various novel complexes were identified that may be important for the direct regulation of the floral transition process. A subsequent detailed analysis of the APETALA3, PISTILLATA, and SEP3 proteins in living plant cells suggests the formation of a multimeric complex in vivo. Conclusions Overall, these results provide strong indications that higher-order complex formation is a general and essential molecular mechanism for plant MADS box protein functioning and attribute a pivotal role to the SEP3 'glue' protein in mediating multimerization. PMID:19243611

Organic Optoelectronic Devices Employing Small Molecules

NASA Astrophysics Data System (ADS)

Fleetham, Tyler Blain

Organic optoelectronic devices have remained a research topic of great interest over the past two decades, particularly in the development of efficient organic photovoltaics (OPV) and organic light emitting diodes (OLED). In order to improve the efficiency, stability, and materials variety for organic optoelectronic devices a number of emitting materials, absorbing materials, and charge transport materials were developed and employed in a device setting. Optical, electrical, and photophysical studies of the organic materials and their corresponding devices were thoroughly carried out. Two major approaches were taken to enhance the efficiency of small molecule based OPVs: developing material with higher open circuit voltages or improved device structures which increased short circuit current. To explore the factors affecting the open circuit voltage (VOC) in OPVs, molecular structures were modified to bring VOC closer to the effective bandgap, DeltaE DA, which allowed the achievement of 1V VOC for a heterojunction of a select Ir complex with estimated exciton energy of only 1.55eV. Furthermore, the development of anode interfacial layer for exciton blocking and molecular templating provide a general approach for enhancing the short circuit current. Ultimately, a 5.8% PCE was achieved in a single heterojunction of C60 and a ZnPc material prepared in a simple, one step, solvent free, synthesis. OLEDs employing newly developed deep blue emitters based on cyclometalated complexes were demonstrated. Ultimately, a peak EQE of 24.8% and nearly perfect blue emission of (0.148,0.079) was achieved from PtON7dtb, which approaches the maximum attainable performance from a blue OLED. Furthermore, utilizing the excimer formation properties of square-planar Pt complexes, highly efficient and stable white devices employing a single emissive material were demonstrated. A peak EQE of over 20% for pure white color (0.33,0.33) and 80 CRI was achieved with the tridentate Pt complex, Pt-16. Furthermore, the development of a series of tetradentate Pt complexes yielded highly efficient and stable single doped white devices due to their halogen free tetradentate design. In addition to these benchmark achievements, the systematic molecular modification of both emissive and absorbing materials provides valuable structure-property relationship information that should help guide further developments in the field.

High risk of fistula formation in vacuum-assisted closure therapy in patients with open abdomen due to secondary peritonitis-a retrospective analysis.

PubMed

Mintziras, Ioannis; Miligkos, Michael; Bartsch, Detlef Klaus

2016-08-01

The aim of this study was to evaluate the efficacy of vacuum-assisted closure therapy in patients with open abdomen due to secondary peritonitis and to identify possible risk factors of fistula formation. The hospital OPS-database (time period 2005-2014) was searched to identify patients treated with an open abdomen due to secondary peritonitis, who underwent vacuum-assisted closure therapy. Medical records were retrospectively analyzed for patients' characteristics, cause of peritonitis, duration of vacuum therapy, number of relaparotomies, fascial closure rates, and risk factors of fistula formation. Forty-three patients (19 male, 24 female) with a median age of 65 years (range 24-90 years) were identified. The major cause of secondary peritonitis was anastomotic leakage after intestinal anastomosis or bowel perforation, the median APACHE II score was 11. Median duration of VAC treatment was 12 days (range 3-88 days). Twenty of 43 (47 %) patients died from septic complications. Delayed fascial closure was obtained by suturing in 20 of 43 patients (47 %). Overall 16 of 43 (37 %) patients developed enteroatmospheric fistulas. Re-explorations after starting VAC treatment and duration of VAC therapy were significantly associated with the occurrence of enteroatmospheric fistulas (p < 0.001). ROC curve analysis determined the optimal duration of VAC therapy to reduce the risk of fistula formation at 13 days. Long-term VAC treatment of patients with an open abdomen due to secondary peritonitis results in a relatively low fascial closure rate and a high risk of fistula formation.

Hyperostosis in an orbital defect with craniofacial implants and open-field magnets: a clinical report.

PubMed

Sullivan, Maureen; Casey, David M; Alberico, Ronald; Litwin, Alan; Schaaf, Norman G

2007-04-01

An orbital facial prosthesis wearer was found to have significant hyperostosis in an exenterated orbit exposed to long-term, open field, rare earth magnets attached to craniofacial implants. Localized exophytic osseous formation was found in multiple areas around the exenterated orbit. The overall thickness of the walls of the exenterated orbit was approximately double that of the unaffected side. Magnetic field effect on bone formation and recommended treatment are discussed.

Anadolu University, Open Education Faculty, Turkish Language and Literature Department Graduated Students' Views towards Pedagogical Formation Training Certificate, Special Teaching Methods Courses and Turkish Language and Literature Education from: Sample of Turkey

ERIC Educational Resources Information Center

Bulut, Mesut

2016-01-01

The aim of this study is to find out Anadolu University Open Education Faculty Turkish Language and Literature graduated students' views towards Pedagogical Formation Training certificate and their opinions about special teaching methods. This study has been done in one of the universities of East Karadeniz in Turkey in which the 20 Turkish…

Formation of Mesoherpetobionts Communities on a Reclamated Coal Open Pit Dump

NASA Astrophysics Data System (ADS)

Luzyanin, Sergey; Eremeeva, Natalya

2017-11-01

The structure of the mesoherpetobionts arthropod communities of the reclamated dump of the Krasnobrodsky coal pit (Kemerovo region, Russia) has been studied. It was established that the pioneer grouping of mesoherpetobionts arthropod represented by classes of Chilopoda, Arachnida and Insecta-Ectognatha has been formed on the dump for two years after the soil deposition. From the Arachnida, the species of the order Aranei are the most active in the stocking of the dumps. From the class Chilopoda, the species of Lithobiomorpha appear the first on the dump. Insects from the following three orders, Heteroptera, Hymenoptera and especially Coleoptera take the main part in the expansion of dumps and the formation of primary communities. Among the Coleoptera, the beetles of the family of Carabidae (44 species, dynamic density 22.9 specimens/10 trapped per day) dominate. From them, small or medium-sized species are mainly involved in stocking the dumps. There are significant differences in the complexes of ground dump carabid beetles in comparison with the control group, differing in species composition of dominant species, species richness and species diversity parameters

How does curcumin work with poor bioavailability? Clues from experimental and theoretical studies

NASA Astrophysics Data System (ADS)

Shen, Liang; Liu, Cui-Cui; An, Chun-Yan; Ji, Hong-Fang

2016-02-01

Curcumin is a natural product with multiple biological activities and numerous potential therapeutic applications. However, its poor systemic bioavailability fails to explain the potent pharmacological effects and hinders its clinical application. Using experimental and theoretical approaches, we compared curcumin and its degradation products for its biological activities against Alzheimer’s disease (AD), including the superoxide anion radical (O2.-)-scavenging activity, Aβ fibrils (fAβ) formation-inhibiting activity, and enzymatic inhibition activity. We showed that compared to the parent compound curcumin, the degradation products mixture possessed higher O2.--scavenging activity and stronger inhibition against fAβ formation. The docking simulations revealed that the bioactive degradation products should make important contribution to the experimentally observed enzymatic inhibition activities of curcumin. Given that curcumin is readily degraded under physiological condition, our findings strongly suggested that the degradation products should make important contribution to the diverse biological activities of curcumin. Our novel findings not only provide novel insights into the complex pharmacology of curcumin due to its poor bioavailability, but also open new avenues for developing therapeutic applications of this natural product.

Self-assembly of multi-stranded RNA motifs into lattices and tubular structures

DOE PAGES

Stewart, Jaimie Marie; Subramanian, Hari K. K.; Franco, Elisa

2017-02-16

Rational design of nucleic acidmolecules yields selfassembling scaffolds with increasing complexity, size and functionality. It is an open question whether design methods tailored to build DNA nanostructures can be adapted to build RNA nanostructures with comparable features. We demonstrate the formation of RNA lattices and tubular assemblies from double crossover (DX) tiles, a canonical motif in DNA nanotechnology. Tubular structures can exceed 1 m in length, suggesting that this DX motif can produce very robust lattices. Some of these tubes spontaneously form with left-handed chirality. We obtain assemblies by using two methods: a protocol where gel-extracted RNA strands are slowlymore » annealed, and a one-pot transcription and anneal procedure. We then identify the tile nick position as a structural requirement for lattice formation. These results demonstrate that stable RNA structures can be obtained with design tools imported from DNA nanotechnology. These large assemblies could be potentially integrated with a variety of functional RNA motifs for drug or nanoparticle delivery, or for colocalization of cellular components.« less

Dissecting the Re-Os molybdenite geochronometer.

PubMed

Barra, Fernando; Deditius, Artur; Reich, Martin; Kilburn, Matt R; Guagliardo, Paul; Roberts, Malcolm P

2017-11-22

Rhenium and osmium isotopes have been used for decades to date the formation of molybdenite (MoS 2 ), a common mineral in ore deposits and the world's main source of molybdenum and rhenium. Understanding the distribution of parent 187 Re and radiogenic daughter 187 Os isotopes in molybdenite is critical in interpreting isotopic measurements because it can compromise the accurate determination and interpretation of mineralization ages. In order to resolve the controls on the distribution of these elements, chemical and isotope mapping of MoS 2 grains from representative porphyry copper-molybdenum deposits were performed using electron microprobe and nano-scale secondary ion mass spectrometry. Our results show a heterogeneous distribution of 185,187 Re and 192 Os isotopes in MoS 2 , and that both 187 Re and 187 Os isotopes are not decoupled as previously thought. We conclude that Re and Os are structurally bound or present as nanoparticles in or next to molybdenite grains, recording a complex formation history and hindering the use of microbeam techniques for Re-Os molybdenite dating. Our study opens new avenues to explore the effects of isotope nuggeting in geochronometers.

Self-assembly of multi-stranded RNA motifs into lattices and tubular structures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Stewart, Jaimie Marie; Subramanian, Hari K. K.; Franco, Elisa

Rational design of nucleic acidmolecules yields selfassembling scaffolds with increasing complexity, size and functionality. It is an open question whether design methods tailored to build DNA nanostructures can be adapted to build RNA nanostructures with comparable features. We demonstrate the formation of RNA lattices and tubular assemblies from double crossover (DX) tiles, a canonical motif in DNA nanotechnology. Tubular structures can exceed 1 m in length, suggesting that this DX motif can produce very robust lattices. Some of these tubes spontaneously form with left-handed chirality. We obtain assemblies by using two methods: a protocol where gel-extracted RNA strands are slowlymore » annealed, and a one-pot transcription and anneal procedure. We then identify the tile nick position as a structural requirement for lattice formation. These results demonstrate that stable RNA structures can be obtained with design tools imported from DNA nanotechnology. These large assemblies could be potentially integrated with a variety of functional RNA motifs for drug or nanoparticle delivery, or for colocalization of cellular components.« less

Re-Organizing Earth Observation Data Storage to Support Temporal Analysis of Big Data

NASA Technical Reports Server (NTRS)

Lynnes, Christopher

2017-01-01

The Earth Observing System Data and Information System archives many datasets that are critical to understanding long-term variations in Earth science properties. Thus, some of these are large, multi-decadal datasets. Yet the challenge in long time series analysis comes less from the sheer volume than the data organization, which is typically one (or a small number of) time steps per file. The overhead of opening and inventorying complex, API-driven data formats such as Hierarchical Data Format introduces a small latency at each time step, which nonetheless adds up for datasets with O(10^6) single-timestep files. Several approaches to reorganizing the data can mitigate this overhead by an order of magnitude: pre-aggregating data along the time axis (time-chunking); storing the data in a highly distributed file system; or storing data in distributed columnar databases. Storing a second copy of the data incurs extra costs, so some selection criteria must be employed, which would be driven by expected or actual usage by the end user community, balanced against the extra cost.

Re-organizing Earth Observation Data Storage to Support Temporal Analysis of Big Data

NASA Astrophysics Data System (ADS)

Lynnes, C.

2017-12-01

The Earth Observing System Data and Information System archives many datasets that are critical to understanding long-term variations in Earth science properties. Thus, some of these are large, multi-decadal datasets. Yet the challenge in long time series analysis comes less from the sheer volume than the data organization, which is typically one (or a small number of) time steps per file. The overhead of opening and inventorying complex, API-driven data formats such as Hierarchical Data Format introduces a small latency at each time step, which nonetheless adds up for datasets with O(10^6) single-timestep files. Several approaches to reorganizing the data can mitigate this overhead by an order of magnitude: pre-aggregating data along the time axis (time-chunking); storing the data in a highly distributed file system; or storing data in distributed columnar databases. Storing a second copy of the data incurs extra costs, so some selection criteria must be employed, which would be driven by expected or actual usage by the end user community, balanced against the extra cost.

PuLSE: Quality control and quantification of peptide sequences explored by phage display libraries.

PubMed

Shave, Steven; Mann, Stefan; Koszela, Joanna; Kerr, Alastair; Auer, Manfred

2018-01-01

The design of highly diverse phage display libraries is based on assumption that DNA bases are incorporated at similar rates within the randomized sequence. As library complexity increases and expected copy numbers of unique sequences decrease, the exploration of library space becomes sparser and the presence of truly random sequences becomes critical. We present the program PuLSE (Phage Library Sequence Evaluation) as a tool for assessing randomness and therefore diversity of phage display libraries. PuLSE runs on a collection of sequence reads in the fastq file format and generates tables profiling the library in terms of unique DNA sequence counts and positions, translated peptide sequences, and normalized 'expected' occurrences from base to residue codon frequencies. The output allows at-a-glance quantitative quality control of a phage library in terms of sequence coverage both at the DNA base and translated protein residue level, which has been missing from toolsets and literature. The open source program PuLSE is available in two formats, a C++ source code package for compilation and integration into existing bioinformatics pipelines and precompiled binaries for ease of use.

Self-assembly of multi-stranded RNA motifs into lattices and tubular structures

PubMed Central

Stewart, Jaimie Marie; Subramanian, Hari K. K.

2017-01-01

Abstract Rational design of nucleic acid molecules yields self-assembling scaffolds with increasing complexity, size and functionality. It is an open question whether design methods tailored to build DNA nanostructures can be adapted to build RNA nanostructures with comparable features. Here we demonstrate the formation of RNA lattices and tubular assemblies from double crossover (DX) tiles, a canonical motif in DNA nanotechnology. Tubular structures can exceed 1 μm in length, suggesting that this DX motif can produce very robust lattices. Some of these tubes spontaneously form with left-handed chirality. We obtain assemblies by using two methods: a protocol where gel-extracted RNA strands are slowly annealed, and a one-pot transcription and anneal procedure. We identify the tile nick position as a structural requirement for lattice formation. Our results demonstrate that stable RNA structures can be obtained with design tools imported from DNA nanotechnology. These large assemblies could be potentially integrated with a variety of functional RNA motifs for drug or nanoparticle delivery, or for colocalization of cellular components. PMID:28204562

Cysteine as a green corrosion inhibitor for Cu37Zn brass in neutral and weakly alkaline sulphate solutions.

PubMed

Radovanović, Milan B; Petrović, Marija B; Simonović, Ana T; Milić, Snežana M; Antonijević, Milan M

2013-07-01

The aim of this study was to investigate electrochemical properties of brass in neutral and weakly alkaline solutions in the presence of cysteine as a nontoxic and ecological corrosion inhibitor. Potentiodynamic measurements, open circuit potential measurements, as well as chronoamperometric measurements were the methods used during investigation of the inhibitory effect of cysteine on the corrosion behaviour of brass. Potentiodynamic measurements showed that cysteine behaves as a mixed-type inhibitor in the investigated media. Based on polarization curves for brass in a weakly alkaline solution of sodium sulphate at varying cysteine concentrations, an interaction occurs between Cu(+) ions and the inhibitor, resulting in the formation of a protective complex on the electrode surface. The results of chronoamperometric measurements confirm the results obtained by potentiodynamic measurements. Optical microphotography of the brass surface also confirms the formation of a protective film in the presence of a 1 × 10(-4) mol/dm(3) cysteine. Adsorption of cysteine on the brass surface proceeds according to the Langmuir adsorption isotherm.

The Biological Observation Matrix (BIOM) format or: how I learned to stop worrying and love the ome-ome.

PubMed

McDonald, Daniel; Clemente, Jose C; Kuczynski, Justin; Rideout, Jai Ram; Stombaugh, Jesse; Wendel, Doug; Wilke, Andreas; Huse, Susan; Hufnagle, John; Meyer, Folker; Knight, Rob; Caporaso, J Gregory

2012-07-12

We present the Biological Observation Matrix (BIOM, pronounced "biome") format: a JSON-based file format for representing arbitrary observation by sample contingency tables with associated sample and observation metadata. As the number of categories of comparative omics data types (collectively, the "ome-ome") grows rapidly, a general format to represent and archive this data will facilitate the interoperability of existing bioinformatics tools and future meta-analyses. The BIOM file format is supported by an independent open-source software project (the biom-format project), which initially contains Python objects that support the use and manipulation of BIOM data in Python programs, and is intended to be an open development effort where developers can submit implementations of these objects in other programming languages. The BIOM file format and the biom-format project are steps toward reducing the "bioinformatics bottleneck" that is currently being experienced in diverse areas of biological sciences, and will help us move toward the next phase of comparative omics where basic science is translated into clinical and environmental applications. The BIOM file format is currently recognized as an Earth Microbiome Project Standard, and as a Candidate Standard by the Genomic Standards Consortium.

A Simple Explanation of Complexation

ERIC Educational Resources Information Center

Elliott, J. Richard

2010-01-01

The topics of solution thermodynamics, activity coefficients, and complex formation are introduced through computational exercises and sample applications. The presentation is designed to be accessible to freshmen in a chemical engineering computations course. The MOSCED model is simplified to explain complex formation in terms of hydrogen…

Curcumin complexation with cyclodextrins by the autoclave process: Method development and characterization of complex formation.

PubMed

Hagbani, Turki Al; Nazzal, Sami

2017-03-30

One approach to enhance curcumin (CUR) aqueous solubility is to use cyclodextrins (CDs) to form inclusion complexes where CUR is encapsulated as a guest molecule within the internal cavity of the water-soluble CD. Several methods have been reported for the complexation of CUR with CDs. Limited information, however, is available on the use of the autoclave process (AU) in complex formation. The aims of this work were therefore to (1) investigate and evaluate the AU cycle as a complex formation method to enhance CUR solubility; (2) compare the efficacy of the AU process with the freeze-drying (FD) and evaporation (EV) processes in complex formation; and (3) confirm CUR stability by characterizing CUR:CD complexes by NMR, Raman spectroscopy, DSC, and XRD. Significant differences were found in the saturation solubility of CUR from its complexes with CD when prepared by the three complexation methods. The AU yielded a complex with expected chemical and physical fingerprints for a CUR:CD inclusion complex that maintained the chemical integrity and stability of CUR and provided the highest solubility of CUR in water. Physical and chemical characterizations of the AU complexes confirmed the encapsulated of CUR inside the CD cavity and the transformation of the crystalline CUR:CD inclusion complex to an amorphous form. It was concluded that the autoclave process with its short processing time could be used as an alternate and efficient methods for drug:CD complexation. Copyright © 2017 Elsevier B.V. All rights reserved.

Electrocatalytic Oxidation of Formate by [Ni(P R 2N R' 2) 2(CH 3CN)] 2+ Complexes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galan, Brandon R.; Schöffel, Julia; Linehan, John C.

2011-08-17

[Ni(P R 2N R' 2) 2(CH 3CN)] 2+ complexes with R = Ph, R' = 4-MeOPh or R = Cy, R' = Ph , and a mixed-ligand [Ni(P R 2N R' 2)(P R" 2N R' 2)(CH 3CN)] 2+ with R = Cy, R' = Ph, R" = Ph, have been synthesized and characterized by single-crystal X-ray crystallography. These and previously reported complexes are shown to be electrocatalysts for the oxidation of formate in solution to produce CO 2, protons, and electrons, with rates that are first-order in catalyst and formate at formate concentrations below ~0.04 M (34 equiv). At concentrationsmore » above ~0.06 M formate (52 equiv), catalytic rates become nearly independent of formate concentration. For the catalysts studied, maximum observed turnover frequencies vary from <1.1 to 15.8 s –1 at room temperature, which are the highest rates yet reported for formate oxidation by homogeneous catalysts. These catalysts are the only base-metal electrocatalysts as well as the only homogeneous electrocatalysts reported to date for the oxidation of formate. An acetate complex demonstrating an η 1-OC(O)CH 3 binding mode to nickel has also been synthesized and characterized by single-crystal X-ray crystallography. Based on this structure and the electrochemical and spectroscopic data, a mechanistic scheme for electrocatalytic formate oxidation is proposed which involves formate binding followed by a rate-limiting proton and two-electron transfer step accompanied by CO 2 liberation. Finally, the pendant amines have been demonstrated to be essential for electrocatalysis, as no activity toward formate oxidation was observed for the similar [Ni(depe) 2] 2+ (depe = 1,2-bis(diethylphosphino)ethane) complex.« less

Electrocatalytic oxidation of formate by [Ni(P(R)2N(R')2)2(CH3CN)]2+ complexes.

PubMed

Galan, Brandon R; Schöffel, Julia; Linehan, John C; Seu, Candace; Appel, Aaron M; Roberts, John A S; Helm, Monte L; Kilgore, Uriah J; Yang, Jenny Y; DuBois, Daniel L; Kubiak, Clifford P

2011-08-17

[Ni(P(R)(2)N(R')(2))(2)(CH(3)CN)](2+) complexes with R = Ph, R' = 4-MeOPh or R = Cy, R' = Ph , and a mixed-ligand [Ni(P(R)(2)N(R')(2))(P(R''(2))N(R'(2)))(CH(3)CN)](2+) with R = Cy, R' = Ph, R'' = Ph, have been synthesized and characterized by single-crystal X-ray crystallography. These and previously reported complexes are shown to be electrocatalysts for the oxidation of formate in solution to produce CO(2), protons, and electrons, with rates that are first-order in catalyst and formate at formate concentrations below ∼0.04 M (34 equiv). At concentrations above ∼0.06 M formate (52 equiv), catalytic rates become nearly independent of formate concentration. For the catalysts studied, maximum observed turnover frequencies vary from <1.1 to 15.8 s(-1) at room temperature, which are the highest rates yet reported for formate oxidation by homogeneous catalysts. These catalysts are the only base-metal electrocatalysts as well as the only homogeneous electrocatalysts reported to date for the oxidation of formate. An acetate complex demonstrating an η(1)-OC(O)CH(3) binding mode to nickel has also been synthesized and characterized by single-crystal X-ray crystallography. Based on this structure and the electrochemical and spectroscopic data, a mechanistic scheme for electrocatalytic formate oxidation is proposed which involves formate binding followed by a rate-limiting proton and two-electron transfer step accompanied by CO(2) liberation. The pendant amines have been demonstrated to be essential for electrocatalysis, as no activity toward formate oxidation was observed for the similar [Ni(depe)(2)](2+) (depe = 1,2-bis(diethylphosphino)ethane) complex.

The Effects of Theta Precession on Spatial Learning and Simplicial Complex Dynamics in a Topological Model of the Hippocampal Spatial Map

PubMed Central

Arai, Mamiko; Brandt, Vicky; Dabaghian, Yuri

2014-01-01

Learning arises through the activity of large ensembles of cells, yet most of the data neuroscientists accumulate is at the level of individual neurons; we need models that can bridge this gap. We have taken spatial learning as our starting point, computationally modeling the activity of place cells using methods derived from algebraic topology, especially persistent homology. We previously showed that ensembles of hundreds of place cells could accurately encode topological information about different environments (“learn” the space) within certain values of place cell firing rate, place field size, and cell population; we called this parameter space the learning region. Here we advance the model both technically and conceptually. To make the model more physiological, we explored the effects of theta precession on spatial learning in our virtual ensembles. Theta precession, which is believed to influence learning and memory, did in fact enhance learning in our model, increasing both speed and the size of the learning region. Interestingly, theta precession also increased the number of spurious loops during simplicial complex formation. We next explored how downstream readout neurons might define co-firing by grouping together cells within different windows of time and thereby capturing different degrees of temporal overlap between spike trains. Our model's optimum coactivity window correlates well with experimental data, ranging from ∼150–200 msec. We further studied the relationship between learning time, window width, and theta precession. Our results validate our topological model for spatial learning and open new avenues for connecting data at the level of individual neurons to behavioral outcomes at the neuronal ensemble level. Finally, we analyzed the dynamics of simplicial complex formation and loop transience to propose that the simplicial complex provides a useful working description of the spatial learning process. PMID:24945927

Thermodynamics of complexation in an aqueous solution of Tb(III) nitrate at 298 K

NASA Astrophysics Data System (ADS)

Lobacheva, O. L.; Berlinskii, I. V.; Dzhevaga, N. V.

2017-01-01

The pH of the formation of hydroxo complexes and hydrates in an aqueous solution of terbium Tb(III) is determined using combined means of potentiometric and conductometric titration. The stability constants of the hydroxo complexes, the products of hydroxide solubility, and the Gibbs energy of terbium hydroxo complex formation are calculated.

The Effect of Complex Formation upon the Redox Potentials of Metallic Ions. Cyclic Voltammetry Experiments.

ERIC Educational Resources Information Center

Ibanez, Jorge G.; And Others

1988-01-01

Describes experiments in which students prepare in situ soluble complexes of metal ions with different ligands and observe and estimate the change in formal potential that the ion undergoes upon complexation. Discusses student formation and analysis of soluble complexes of two different metal ions with the same ligand. (CW)

Defect studies in copper-based p-type transparent conducting oxides

NASA Astrophysics Data System (ADS)

Ameena, Fnu

Among other intrinsic open-volume defects, copper vacancy (VCu) has been theoretically identified as the major acceptor in p-type Cu-based semiconducting transparent oxides, which has potential as low-cost photovoltaic absorbers in semi-transparent solar cells. A series of positron annihilation experiments with pure Cu, Cu2O, and CuO presented strong presence of VCu and its complexes in the copper oxides. The lifetime data also showed that the density of VCu was becoming higher as the oxidation state of Cu increased which was consistent with the decrease in the formation energy of VCu. Doppler broadening measurements further indicated that electrons with low momentum made more contribution to the contributed as pure Cu oxidizes to copper oxides. The metastable defects are known to be generated in Cu2O upon illumination and it has been known to affect the performance of Cu2O-based hetero-junctions used in solar cells. The metastable effect was studied using positron annihilation lifetime spectroscopy and its data showed the change in the defect population upon light exposure and the minimal effect of light-induced electron density increase in the bulk of materials to the average lifetime of the positrons. The change in the defect population is concluded to be related to the dissociation and association of VCu -- V Cu complexes. For example, the shorter lifetime under light was ascribed to the annihilation with smaller size vacancies, which explains the dissociation of the complexes with light illumination. Doppler broadening of the annihilation was independent of light illumination, which suggested that the chemical nature of the defects remained without change upon their dissociation and association -- only the size distribution of copper vacancies varied. The delafossite metal oxides, CuMIIIO2 are emerging wide-bandgap p-type semiconductors. In this research, the formation energies of structural vacancies are calculated using Van Vechten cavity model as an attempt to study the effect of the size of the MIII cation in the delafossites starting from Cu2O. Comparison of the formation energies between Cu2O and delafossite oxides clearly showed that the equilibrium concentration of the vacancies depended strongly on the structural parameters varied by the presence of different MIII cations. In particular, the size of the MIII cation greatly influenced the defect formation energies of VCu. It was observed from our calculations, as the size increases the formation energy decreases.

Controlled assembly of artificial protein-protein complexes via DNA duplex formation.

PubMed

Płoskoń, Eliza; Wagner, Sara C; Ellington, Andrew D; Jewett, Michael C; O'Reilly, Rachel; Booth, Paula J

2015-03-18

DNA-protein conjugates have found a wide range of applications. This study demonstrates the formation of defined, non-native protein-protein complexes via the site specific labeling of two proteins of interest with complementary strands of single-stranded DNA in vitro. This study demonstrates that the affinity of two DNA-protein conjugates for one another may be tuned by the use of variable lengths of DNA allowing reversible control of complex formation.

Statistical analysis of dimer formation in supersaturated metal vapor based on molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Korenchenko, Anna E.; Vorontsov, Alexander G.; Gelchinski, Boris R.; Sannikov, Grigorii P.

2018-04-01

We discuss the problem of dimer formation during the homogeneous nucleation of atomic metal vapor in an inert gas environment. We simulated nucleation with molecular dynamics and carried out the statistical analysis of double- and triple-atomic collisions as the two ways of long-lived diatomic complex formation. Close pair of atoms with lifetime greater than the mean time interval between atom-atom collisions is called a long-lived diatomic complex. We found that double- and triple-atomic collisions gave approximately the same probabilities of long-lived diatomic complex formation, but internal energy of the resulted state was essentially lower in the second case. Some diatomic complexes formed in three-particle collisions are stable enough to be a critical nucleus.

OpenCOR: a modular and interoperable approach to computational biology

PubMed Central

Garny, Alan; Hunter, Peter J.

2015-01-01

Computational biologists have been developing standards and formats for nearly two decades, with the aim of easing the description and exchange of experimental data, mathematical models, simulation experiments, etc. One of those efforts is CellML (cellml.org), an XML-based markup language for the encoding of mathematical models. Early CellML-based environments include COR and OpenCell. However, both of those tools have limitations and were eventually replaced with OpenCOR (opencor.ws). OpenCOR is an open source modeling environment that is supported on Windows, Linux and OS X. It relies on a modular approach, which means that all of its features come in the form of plugins. Those plugins can be used to organize, edit, simulate and analyze models encoded in the CellML format. We start with an introduction to CellML and two of its early adopters, which limitations eventually led to the development of OpenCOR. We then go onto describing the general philosophy behind OpenCOR, as well as describing its openness and its development process. Next, we illustrate various aspects of OpenCOR, such as its user interface and some of the plugins that come bundled with it (e.g., its editing and simulation plugins). Finally, we discuss some of the advantages and limitations of OpenCOR before drawing some concluding remarks. PMID:25705192

Sediment infilling and wetland formation dynamics in an active crevasse splay of the Mississippi River delta

USGS Publications Warehouse

Cahoon, Donald R.; White, David A.; Lynch, James C.

2011-01-01

Crevasse splay environments provide a mesocosm for evaluating wetland formation and maintenance processes on a decadal time scale. Site elevation, water levels, vertical accretion, elevation change, shallow subsidence, and plant biomass were measured at five habitats along an elevation gradient to evaluate wetland formation and development in Brant Pass Splay; an active crevasse splay of the Balize delta of the Mississippi River. The processes of vertical development (vertical accretion, elevation change, and shallow subsidence) were measured with the surface elevation table–marker horizon method. There were three distinct stages to the accrual of elevation capital and wetland formation in the splay: sediment infilling, vegetative colonization, and development of a mature wetland community. Accretion, elevation gain, and shallow subsidence all decreased by an order of magnitude from the open water (lowest elevation) to the forest (highest elevation) habitats. Vegetative colonization occurred within the first growing season following emergence of the mud surface. An explosively high rate of below-ground production quickly stabilized the loosely consolidated sub-aerial sediments. After emergent vegetation colonization, vertical development slowed and maintenance of marsh elevation was driven both by sediment trapping by the vegetation and accumulation of plant organic matter in the soil. Continued vertical development and survival of the marsh then depended on the health and productivity of the plant community. The process of delta wetland formation is both complex and nonlinear. Determining the dynamics of wetland formation will help in understanding the processes driving the past building of the delta and in developing models for restoring degraded wetlands in the Mississippi River delta and other deltas around the world.

Disruption of reducing pathways is not essential for efficient disulfide bond formation in the cytoplasm of E. coli

PubMed Central

2010-01-01

Background The formation of native disulfide bonds is a complex and essential post-translational modification for many proteins. The large scale production of these proteins can be difficult and depends on targeting the protein to a compartment in which disulfide bond formation naturally occurs, usually the endoplasmic reticulum of eukaryotes or the periplasm of prokaryotes. It is currently thought to be impossible to produce large amounts of disulfide bond containing protein in the cytoplasm of wild-type bacteria such as E. coli due to the presence of multiple pathways for their reduction. Results Here we show that the introduction of Erv1p, a sulfhydryl oxidase and FAD-dependent catalyst of disulfide bond formation found in the inter membrane space of mitochondria, allows the efficient formation of native disulfide bonds in heterologously expressed proteins in the cytoplasm of E. coli even without the disruption of genes involved in disulfide bond reduction, for example trxB and/or gor. Indeed yields of active disulfide bonded proteins were higher in BL21 (DE3) pLysSRARE, an E. coli strain with the reducing pathways intact, than in the commercial Δgor ΔtrxB strain rosetta-gami upon co-expression of Erv1p. Conclusions Our results refute the current paradigm in the field that disruption of at least one of the reducing pathways is essential for the efficient production of disulfide bond containing proteins in the cytoplasm of E. coli and open up new possibilities for the use of E. coli as a microbial cell factory. PMID:20836848

Disruption of reducing pathways is not essential for efficient disulfide bond formation in the cytoplasm of E. coli.

PubMed

Hatahet, Feras; Nguyen, Van Dat; Salo, Kirsi E H; Ruddock, Lloyd W

2010-09-13

The formation of native disulfide bonds is a complex and essential post-translational modification for many proteins. The large scale production of these proteins can be difficult and depends on targeting the protein to a compartment in which disulfide bond formation naturally occurs, usually the endoplasmic reticulum of eukaryotes or the periplasm of prokaryotes. It is currently thought to be impossible to produce large amounts of disulfide bond containing protein in the cytoplasm of wild-type bacteria such as E. coli due to the presence of multiple pathways for their reduction. Here we show that the introduction of Erv1p, a sulfhydryl oxidase and FAD-dependent catalyst of disulfide bond formation found in the inter membrane space of mitochondria, allows the efficient formation of native disulfide bonds in heterologously expressed proteins in the cytoplasm of E. coli even without the disruption of genes involved in disulfide bond reduction, for example trxB and/or gor. Indeed yields of active disulfide bonded proteins were higher in BL21 (DE3) pLysSRARE, an E. coli strain with the reducing pathways intact, than in the commercial Δgor ΔtrxB strain rosetta-gami upon co-expression of Erv1p. Our results refute the current paradigm in the field that disruption of at least one of the reducing pathways is essential for the efficient production of disulfide bond containing proteins in the cytoplasm of E. coli and open up new possibilities for the use of E. coli as a microbial cell factory.

Three-Dimensional Modeling of Aircraft High-Lift Components with Vehicle Sketch Pad

NASA Technical Reports Server (NTRS)

Olson, Erik D.

2016-01-01

Vehicle Sketch Pad (OpenVSP) is a parametric geometry modeler that has been used extensively for conceptual design studies of aircraft, including studies using higher-order analysis. OpenVSP can model flap and slat surfaces using simple shearing of the airfoil coordinates, which is an appropriate level of complexity for lower-order aerodynamic analysis methods. For three-dimensional analysis, however, there is not a built-in method for defining the high-lift components in OpenVSP in a realistic manner, or for controlling their complex motions in a parametric manner that is intuitive to the designer. This paper seeks instead to utilize OpenVSP's existing capabilities, and establish a set of best practices for modeling high-lift components at a level of complexity suitable for higher-order analysis methods. Techniques are described for modeling the flap and slat components as separate three-dimensional surfaces, and for controlling their motion using simple parameters defined in the local hinge-axis frame of reference. To demonstrate the methodology, an OpenVSP model for the Energy-Efficient Transport (EET) AR12 wind-tunnel model has been created, taking advantage of OpenVSP's Advanced Parameter Linking capability to translate the motions of the high-lift components from the hinge-axis coordinate system to a set of transformations in OpenVSP's frame of reference.

Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hou, Gao-Lei; Valiev, Marat; Wang, Xue-Bin

Dicarboxylic acids represent an important class of water-soluble organic compounds found in the atmosphere. In this work we are studying properties of dicarboxylic acid homodimer complexes (HO 2(CH 2) nCO 2 -[HO 2(CH 2) nCO 2H], n = 0-12), as potentially important intermediates in aerosol formation processes. Our approach is based on experimental data from negative ion photoelectron spectra of the dimer complexes combined with updated measurements of the corresponding monomer species. These results are analyzed with quantum-mechanical calculations, which provide further information about equilibrium structures, thermochemical parameters associated with the complex formation, and evaporation rates. We find that uponmore » formation of the dimer complexes the electron binding energies increase by 1.3–1.7 eV (30.0–39.2 kcal/mol), indicating increased stability of the dimerized complexes. Calculations indicate that these dimer complexes are characterized by the presence of strong intermolecular hydrogen bonds with high binding energies and are thermodynamically favorable to form with low evaporation rates. Comparison with previously studied HSO 4 -[HO 2(CH 2) 2CO 2H] complex (J. Phys. Chem. Lett. 2013, 4, 779-785) shows that HO 2(CH 2) 2CO 2 -[HO 2(CH 2) 2CO 2H] has very similar thermochemical properties. These results imply that dicarboxylic acids not only can contribute to the heterogeneous complexes formation involving sulfuric acid and dicarboxylic acids, but also can promote the formation of homogenous complexes by involving dicarboxylic acids themselves.« less

Dynamics of nanoparticle-protein corona complex formation: analytical results from population balance equations.

PubMed

Darabi Sahneh, Faryad; Scoglio, Caterina; Riviere, Jim

2013-01-01

Nanoparticle-protein corona complex formation involves absorption of protein molecules onto nanoparticle surfaces in a physiological environment. Understanding the corona formation process is crucial in predicting nanoparticle behavior in biological systems, including applications of nanotoxicology and development of nano drug delivery platforms. This paper extends the modeling work in to derive a mathematical model describing the dynamics of nanoparticle corona complex formation from population balance equations. We apply nonlinear dynamics techniques to derive analytical results for the composition of nanoparticle-protein corona complex, and validate our results through numerical simulations. The model presented in this paper exhibits two phases of corona complex dynamics. In the first phase, proteins rapidly bind to the free surface of nanoparticles, leading to a metastable composition. During the second phase, continuous association and dissociation of protein molecules with nanoparticles slowly changes the composition of the corona complex. Given sufficient time, composition of the corona complex reaches an equilibrium state of stable composition. We find analytical approximate formulae for metastable and stable compositions of corona complex. Our formulae are very well-structured to clearly identify important parameters determining corona composition. The dynamics of biocorona formation constitute vital aspect of interactions between nanoparticles and living organisms. Our results further understanding of these dynamics through quantitation of experimental conditions, modeling results for in vitro systems to better predict behavior for in vivo systems. One potential application would involve a single cell culture medium related to a complex protein medium, such as blood or tissue fluid.

N,N'-Bis((6-methoxylpyridin-2-yl)methylene)-p-phenylenediimine based d(10) transition metal complexes and their utilization in co-sensitized solar cells.

PubMed

Wei, Liguo; Yang, Yulin; Fan, Ruiqing; Na, Yong; Wang, Ping; Dong, Yuwei; Yang, Bin; Cao, Wenwu

2014-08-07

N,N'-Bis((6-methoxylpyridin-2-yl)methylene)-p-phenylenediimine based four-coordinated d(10) transition metal complexes (named ML, M = Zn, Cd, Hg) were synthesized and employed as co-sensitizers and co-adsorbents in combination with a ruthenium complex N719 in dye sensitized solar cells. After co-sensitization, not only the incident-photon-to-current conversion efficiency is enhanced but also the dark current is reduced. A short circuit current density of 14.46 mA cm(-2), an open circuit voltage of 0.74 V and a fill factor of 0.62 corresponding to an overall conversion efficiency of 6.65% under AM 1.5 G solar irradiation were achieved when ZnL was used as a co-sensitizer, which are much higher than that for DSSCs only sensitized by N719 (5.22%) under the same conditions. The improvement in efficiency is attributed to the fact that N,N'-bis((6-methoxylpyridin-2-yl)methylene)-p-phenylenediimine coordinated complexes overcome the deficiency of N719 absorption in the low wavelength region of the visible spectrum, prevent its aggregation, offset competitive visible light absorption of I3(-) and reduce charge recombination due to formation of an effective cover layer of the dye molecules on the TiO2 surface. As a result, the synthesized complexes are promising candidates as co-adsorbents and co-sensitizers for highly efficient DSSCs.

Analysis of the SWI/SNF chromatin-remodeling complex during early heart development and BAF250a repression cardiac gene transcription during P19 cell differentiation

PubMed Central

Singh, Ajeet Pratap; Archer, Trevor K.

2014-01-01

The regulatory networks of differentiation programs and the molecular mechanisms of lineage-specific gene regulation in mammalian embryos remain only partially defined. We document differential expression and temporal switching of BRG1-associated factor (BAF) subunits, core pluripotency factors and cardiac-specific genes during post-implantation development and subsequent early organogenesis. Using affinity purification of BRG1 ATPase coupled to mass spectrometry, we characterized the cardiac-enriched remodeling complexes present in E8.5 mouse embryos. The relative abundance and combinatorial assembly of the BAF subunits provides functional specificity to Switch/Sucrose NonFermentable (SWI/SNF) complexes resulting in a unique gene expression profile in the developing heart. Remarkably, the specific depletion of the BAF250a subunit demonstrated differential effects on cardiac-specific gene expression and resulted in arrhythmic contracting cardiomyocytes in vitro. Indeed, the BAF250a physically interacts and functionally cooperates with Nucleosome Remodeling and Histone Deacetylase (NURD) complex subunits to repressively regulate chromatin structure of the cardiac genes by switching open and poised chromatin marks associated with active and repressed gene expression. Finally, BAF250a expression modulates BRG1 occupancy at the loci of cardiac genes regulatory regions in P19 cell differentiation. These findings reveal specialized and novel cardiac-enriched SWI/SNF chromatin-remodeling complexes, which are required for heart formation and critical for cardiac gene expression regulation at the early stages of heart development. PMID:24335282

Molecular mechanism of transcription inhibition by phage T7 gp2 protein.

PubMed

Mekler, Vladimir; Minakhin, Leonid; Sheppard, Carol; Wigneshweraraj, Sivaramesh; Severinov, Konstantin

2011-11-11

Escherichia coli T7 bacteriophage gp2 protein is a potent inhibitor of host RNA polymerase (RNAP). gp2 inhibits formation of open promoter complex by binding to the β' jaw, an RNAP domain that interacts with downstream promoter DNA. Here, we used an engineered promoter with an optimized sequence to obtain and characterize a specific promoter complex containing RNAP and gp2. In this complex, localized melting of promoter DNA is initiated but does not propagate to include the point of the transcription start. As a result, the complex is transcriptionally inactive. Using a highly sensitive RNAP beacon assay, we performed quantitative real-time measurements of specific binding of the RNAP-gp2 complex to promoter DNA and various promoter fragments. In this way, the effect of gp2 on RNAP interaction with promoters was dissected. As expected, gp2 greatly decreased RNAP affinity to downstream promoter duplex. However, gp2 also inhibited RNAP binding to promoter fragments that lacked downstream promoter DNA that interacts with the β' jaw. The inhibition was caused by gp2-mediated decrease of the RNAP binding affinity to template and non-template strand segments of the transcription bubble downstream of the -10 promoter element. The inhibition of RNAP interactions with single-stranded segments of the transcription bubble by gp2 is a novel effect, which may occur via allosteric mechanism that is set in motion by the gp2 binding to the β' jaw. Copyright © 2011 Elsevier Ltd. All rights reserved.

Simulation of SOA formation and composition from oxidation of toluene and m-xylene in chamber experiments

NASA Astrophysics Data System (ADS)

Xu, J.; Liu, Y.; Nakao, S.; Cocker, D.; Griffin, R. J.

2013-12-01

Aromatic hydrocarbons contribute an important fraction of anthropogenic reactive volatile organic compounds (VOCs) in the urban atmosphere. Photo-oxidation of aromatic hydrocarbons leads to secondary organic products that have decreased volatilities or increased solubilities and can form secondary organic aerosol (SOA). Despite the crucial role of aromatic-derived SOA in deteriorating air quality and harming human health, its formation mechanism is not well understood and model simulation of SOA formation still remains difficult. The dependence of aromatic SOA formation on nitrogen oxides (NOx) is not captured fully by most SOA formation models. Most models predict SOA formation under high NOx levels well but underestimate SOA formation under low NOx levels more representative of the ambient atmosphere. Thus, it is crucial to investigate the NOx-dependent chemistry in aromatic photo-oxidation systems and correspondingly update SOA formation models. In this study, NOx-dependent mechanisms of toluene and m-xylene SOA formation are updated using the gas-phase Caltech Atmospheric Chemistry Mechanism (CACM) coupled to a gas/aerosol partitioning model. The updated models were optimized by comparing to eighteen University of California, Riverside United States Environmental Protection Agency (EPA) chamber experiment runs under both high and low NOx conditions. Correction factors for vapor pressures imply uncharacterized aerosol-phase association chemistry. Simulated SOA speciation implies the importance of ring-opening products in governing SOA formation (up to 40%~60% for both aromatics). The newly developed model can predict strong decreases of m-xylene SOA yield with increasing NOx. Speciation distributions under varied NOx levels implies that the well-known competition between RO2 + HO2 and RO2 + NO (RO2 = peroxide bicyclic radical) may not be the only factor influencing SOA formation. The reaction of aromatic peroxy radicals with NO competing with its self-cyclization also affects NOx-dependence of SOA formation. Comparison of SOA formation yield and composition between two aromatics implies aldehyde/ketone chemistry from ring-opening route and chemistry for phenolic route play important roles in governing SOA formation and that ring-opening aldehydes and phenolic nitrates are produced to a greater extent in the toluene system, leading to higher SOA yields for toluene than for m-xylene.

Oceanids command and control (C2) data system - Marine autonomous systems data for vehicle piloting, scientific data users, operational data assimilation, and big data

NASA Astrophysics Data System (ADS)

Buck, J. J. H.; Phillips, A.; Lorenzo, A.; Kokkinaki, A.; Hearn, M.; Gardner, T.; Thorne, K.

2017-12-01

The National Oceanography Centre (NOC) operate a fleet of approximately 36 autonomous marine platforms including submarine gliders, autonomous underwater vehicles, and autonomous surface vehicles. Each platform effectivity has the capability to observe the ocean and collect data akin to a small research vessel. This is creating a growth in data volumes and complexity while the amount of resource available to manage data remains static. The OceanIds Command and Control (C2) project aims to solve these issues by fully automating the data archival, processing and dissemination. The data architecture being implemented jointly by NOC and the Scottish Association for Marine Science (SAMS) includes a single Application Programming Interface (API) gateway to handle authentication, forwarding and delivery of both metadata and data. Technicians and principle investigators will enter expedition data prior to deployment of vehicles enabling automated data processing when vehicles are deployed. The system will support automated metadata acquisition from platforms as this technology moves towards operational implementation. The metadata exposure to the web builds on a prototype developed by the European Commission supported SenseOCEAN project and is via open standards including World Wide Web Consortium (W3C) RDF/XML and the use of the Semantic Sensor Network ontology and Open Geospatial Consortium (OGC) SensorML standard. Data will be delivered in the marine domain Everyone's Glider Observatory (EGO) format and OGC Observations and Measurements. Additional formats will be served by implementation of endpoints such as the NOAA ERDDAP tool. This standardised data delivery via the API gateway enables timely near-real-time data to be served to Oceanids users, BODC users, operational users and big data systems. The use of open standards will also enable web interfaces to be rapidly built on the API gateway and delivery to European research infrastructures that include aligned reference models for data infrastructure.

Distributed data discovery, access and visualization services to Improve Data Interoperability across different data holdings

NASA Astrophysics Data System (ADS)

Palanisamy, G.; Krassovski, M.; Devarakonda, R.; Santhana Vannan, S.

2012-12-01

The current climate debate is highlighting the importance of free, open, and authoritative sources of high quality climate data that are available for peer review and for collaborative purposes. It is increasingly important to allow various organizations around the world to share climate data in an open manner, and to enable them to perform dynamic processing of climate data. This advanced access to data can be enabled via Web-based services, using common "community agreed" standards without having to change their internal structure used to describe the data. The modern scientific community has become diverse and increasingly complex in nature. To meet the demands of such diverse user community, the modern data supplier has to provide data and other related information through searchable, data and process oriented tool. This can be accomplished by setting up on-line, Web-based system with a relational database as a back end. The following common features of the web data access/search systems will be outlined in the proposed presentation: - A flexible data discovery - Data in commonly used format (e.g., CSV, NetCDF) - Preparing metadata in standard formats (FGDC, ISO19115, EML, DIF etc.) - Data subseting capabilities and ability to narrow down to individual data elements - Standards based data access protocols and mechanisms (SOAP, REST, OpenDAP, OGC etc.) - Integration of services across different data systems (discovery to access, visualizations and subseting) This presentation will also include specific examples of integration of various data systems that are developed by Oak Ridge National Laboratory's - Climate Change Science Institute, their ability to communicate between each other to enable better data interoperability and data integration. References: [1] Devarakonda, Ranjeet, and Harold Shanafield. "Drupal: Collaborative framework for science research." Collaboration Technologies and Systems (CTS), 2011 International Conference on. IEEE, 2011. [2]Devarakonda, R., Shrestha, B., Palanisamy, G., Hook, L. A., Killeffer, T. S., Boden, T. A., ... & Lazer, K. (2014). THE NEW ONLINE METADATA EDITOR FOR GENERATING STRUCTURED METADATA. Oak Ridge National Laboratory (ORNL).

Repository Profiles for Atmospheric and Climate Sciences: Capabilities and Trends in Data Services

NASA Astrophysics Data System (ADS)

Hou, C. Y.; Thompson, C. A.; Palmer, C. L.

2014-12-01

As digital research data proliferate and expectations for open access escalate, the landscape of data repositories is becoming more complex. For example, DataBib currently identifies 980 data repositories across the disciplines, with 117 categorized under Geosciences. In atmospheric and climate sciences, there are great expectations for the integration and reuse of data for advancing science. To realize this potential, resources are needed that explicate the range of repository options available for locating and depositing open data, their conditions of access and use, and the services and tools they provide. This study profiled 38 open digital repositories in the atmospheric and climate sciences, analyzing each on 55 criteria through content analysis of their websites. The results provide a systematic way to assess and compare capabilities, services, and institutional characteristics and identify trends across repositories. Selected results from the more detailed outcomes to be presented: Most repositories offer guidance on data format(s) for submission and dissemination. 42% offer authorization-free access. More than half use some type of data identification system such as DOIs. Nearly half offer some data processing, with a similar number providing software or tools. 78.9% request that users cite or acknowledge datasets used and the data center. Only 21.1% recommend specific metadata standards, such as ISO 19115 or Dublin Core, with more than half utilizing a customized metadata scheme. Information was rarely provided on repository certification and accreditation and uneven for transfer of rights and data security. Few provided policy information on preservation, migration, reappraisal, disposal, or long-term sustainability. As repository use increases, it will be important for institutions to make their procedures and policies explicit, to build trust with user communities and improve efficiencies in data sharing. Resources such as repository profiles will be essential for scientists to weigh options and understand trends in data services across the evolving network of repositories.

Open data used in water sciences - Review of access, licenses and understandability

NASA Astrophysics Data System (ADS)

Falkenroth, Esa; Lagerbäck Adolphi, Emma; Arheimer, Berit

2016-04-01

The amount of open data available for hydrology research is continually growing. In the EU-funded project SWITCH-ON (Sharing Water-related Information to Tackle Changes in the Hydrosphere - for Operational Needs: www.water-switch-on.eu), we are addressing water concerns by exploring and exploiting the untapped potential of these new open data. This work is enabled by many ongoing efforts to facilitate the use of open data. For instance, a number of portals provide the means to search for open data sets and open spatial data services (such as the GEOSS Portal, INSPIRE community geoportal or various Climate Services and public portals). However, in general, many research groups in water sciences still hesitate in using this open data. We therefore examined some limiting factors. Factors that limit usability of a dataset include: (1) accessibility, (2) understandability and (3) licences. In the SWITCH-ON project we have developed a search tool for finding and accessing data with relevance to water science in Europe, as the existing ones are not addressing data needs in water sciences specifically. The tool is filled with some 9000 sets of metadata and each one is linked to water related key-words. The keywords are based on the ones developed within the CUAHSI community in USA, but extended with non-hydrosphere topics, additional subclasses and only showing keywords actually having data. Access to data sets: 78% of the data is directly accessible, while the rest is either available after registration and request, or through a web client for visualisation but without direct download. However, several data sets were found to be inaccessible due to server downtime, incorrect links or problems with the host database management system. One possible explanation for this could be that many datasets have been assembled by research project that no longer are funded. Hence, their server infrastructure would be less maintained compared to large-scale operational services. Understandability of the data sets: 13 major formats were found, but the major issues encountered were due to incomplete documentation or metadata and problems with decoding binary formats. Ideally, open data sets should be represented in well-known formats and they should be accompanied with sufficient documentation so the data set can be understood. The development efforts on Water ML and NETCDF and other standards could improve understandability of data sets over time but in this review, only a few data sets were provided in these formats. Instead, the majority of datasets were stored in various text-based or binary formats or even document-oriented formats such as PDF. Other disciplines such as meteorology have long-standing traditions of operational data exchange format whereas hydrology research is still quite fragmented and the data exchange is usually done on a case-by-case basis. With the increased sharing of open data there is a good chance the situation will improve for data sets used also in water sciences. License issue: Only 3% of the data is completely free to use, while 57% can be used for non-commercial purposes or research. A high number of datasets did not have a clear statement on terms of use and limitation for access. In most cases the provider could be contacted regarding licensing issues.

Synthesis, crystal growth, structural and physicochemical studies of novel binary organic complex: 4-chloroaniline-3-hydroxy-4-methoxybenzaldehyde

NASA Astrophysics Data System (ADS)

Sharma, K. P.; Reddi, R. S. B.; Bhattacharya, S.; Rai, R. N.

2012-06-01

The solid-state reaction, which is solvent free and green synthesis, has been adopted to explore the novel compound. The phase diagram of 4-chloroaniline (CA) and 3-hydroxy-4-methoxybenzaldehyde (HMB) system shows the formation of a novel 1:1 molecular complex, and two eutectics on either sides of complex. Thermochemical studies of complex and eutectics have been carried out for various properties such as heat of fusion, entropy of fusion, Jackson's parameters, interfacial energy and excess thermodynamic functions. The formation of molecular complex was also studied by IR, NMR, elemental analysis and UV-Vis absorption spectra. The single crystal of molecular complex was grown and its XRD study confirms the formation of complex and identifies the crystal structure and atomic packing of crystal of complex. Transmission spectra of grown crystal of the complex show 70% transmittance efficiency with cut off wavelength 412 nm. The band gap and refractive index of the crystal of complex have also been studied.

Determining the Ages and Distances of 4 Open Clusters

NASA Astrophysics Data System (ADS)

Sawczynec, Erica A.; James D. Armstrong, Joe M. Ritter, Jeff Kuhn

2018-01-01

The study of nearby young open clusters can give insight into star formation and potentially the local rate of metal enrichment. Presented is a BVRI photometric analysis of 4 open clusters; NGC 2509, NGC 2483, NGC 2482, and NGC 6705, in order to reevaluate previously published ages and distances using modern CCD photometry, and newer stellar models. Observations were obtained from the Cerro Tololo node of the Las Cumbres Observatory 1.0 meter network. Color magnitude diagrams were compared to modeled isochrones and the updated ages and distances determined. An interesting stellar association was found in the color magnitude diagram of NGC 6705. The structure is suggestive of two epochs of stellar formation. Members of this structure were evaluated using the Gaia Archive in order to explore the possibility of a heterogeneous population. The status of NGC 2483 as an open cluster has been debated; however, it has been noted that there is a high concentration of Be stars found in the region. It is concluded that NGC 2483 is an open cluster.

Water-Soluble Chlorophyll Protein (WSCP) Stably Binds Two or Four Chlorophylls.

PubMed

Palm, Daniel M; Agostini, Alessandro; Tenzer, Stefan; Gloeckle, Barbara M; Werwie, Mara; Carbonera, Donatella; Paulsen, Harald

2017-03-28

Water-soluble chlorophyll proteins (WSCPs) of class IIa from Brassicaceae form tetrameric complexes containing one chlorophyll (Chl) per apoprotein but no carotenoids. The complexes are remarkably stable toward dissociation and protein denaturation even at 100 °C and extreme pH values, and the Chls are partially protected against photooxidation. There are several hypotheses that explain the biological role of WSCPs, one of them proposing that they function as a scavenger of Chls set free upon plant senescence or pathogen attack. The biochemical properties of WSCP described in this paper are consistent with the protein acting as an efficient and flexible Chl scavenger. At limiting Chl concentrations, the recombinant WSCP apoprotein binds substoichiometric amounts of Chl (two Chls per tetramer) to form complexes that are as stable toward thermal dissociation, denaturation, and photodamage as the fully pigmented ones. If more Chl is added, these two-Chl complexes can bind another two Chls to reach the fully pigmented state. The protection of WSCP Chls against photodamage has been attributed to the apoprotein serving as a diffusion barrier for oxygen, preventing its access to triplet excited Chls and, thus, the formation of singlet oxygen. By contrast, the sequential binding of Chls by WSCP suggests a partially open or at least flexible structure, raising the question of how WSCP photoprotects its Chls without the help of carotenoids.

A Conserved Network of Transcriptional Activators and Repressors Regulates Anthocyanin Pigmentation in Eudicots[C][W][OPEN

PubMed Central

Albert, Nick W.; Davies, Kevin M.; Lewis, David H.; Zhang, Huaibi; Montefiori, Mirco; Brendolise, Cyril; Boase, Murray R.; Ngo, Hanh; Jameson, Paula E.; Schwinn, Kathy E.

2014-01-01

Plants require sophisticated regulatory mechanisms to ensure the degree of anthocyanin pigmentation is appropriate to myriad developmental and environmental signals. Central to this process are the activity of MYB-bHLH-WD repeat (MBW) complexes that regulate the transcription of anthocyanin genes. In this study, the gene regulatory network that regulates anthocyanin synthesis in petunia (Petunia hybrida) has been characterized. Genetic and molecular evidence show that the R2R3-MYB, MYB27, is an anthocyanin repressor that functions as part of the MBW complex and represses transcription through its C-terminal EAR motif. MYB27 targets both the anthocyanin pathway genes and basic-helix-loop-helix (bHLH) ANTHOCYANIN1 (AN1), itself an essential component of the MBW activation complex for pigmentation. Other features of the regulatory network identified include inhibition of AN1 activity by the competitive R3-MYB repressor MYBx and the activation of AN1, MYB27, and MYBx by the MBW activation complex, providing for both reinforcement and feedback regulation. We also demonstrate the intercellular movement of the WDR protein (AN11) and R3-repressor (MYBx), which may facilitate anthocyanin pigment pattern formation. The fundamental features of this regulatory network in the Asterid model of petunia are similar to those in the Rosid model of Arabidopsis thaliana and are thus likely to be widespread in the Eudicots. PMID:24642943

Structural analysis of the Sil1-Bip complex reveals the mechanism for Sil1 to function as a nucleotide-exchange factor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Ming; Li, Jingzhi; Sha, Bingdong

2013-01-16

Sil1 functions as a NEF (nucleotide-exchange factor) for the ER (endoplasmic reticulum) Hsp70 (heat-shock protein of 70 kDa) Bip in eukaryotic cells. Sil1 may catalyse the ADP release from Bip by interacting directly with the ATPase domain of Bip. In the present study we show the complex crystal structure of the yeast Bip and the NEF Sil1 at the resolution of 2.3 {angstrom} (1 {angstrom} = 0.1 nm). In the Sil1-Bip complex structure, the Sil1 molecule acts as a 'clamp' which binds lobe IIb of the Bip ATPase domain. The binding of Sil1 causes the rotation of lobe IIb {approx}more » 13.5{sup o} away from the ADP-binding pocket. The complex formation also induces lobe Ib to swing in the opposite direction by {approx} 3.7{sup o}. These conformational changes open up the nucleotide-binding pocket in the Bip ATPase domain and disrupt the hydrogen bonds between Bip and bound ADP, which may catalyse ADP release. Mutation of the Sil1 residues involved in binding the Bip ATPase domain compromise the binding affinity of Sil1 to Bip, and these Sil1 mutants also abolish the ability to stimulate the ATPase activity of Bip.« less

Navier-Stokes flow field analysis of compressible flow in a high pressure safety relief valve

NASA Technical Reports Server (NTRS)

Vu, Bruce; Wang, Ten-See; Shih, Ming-Hsin; Soni, Bharat

1993-01-01

The objective of this study is to investigate the complex three-dimensional flowfield of an oxygen safety pressure relieve valve during an incident, with a computational fluid dynamic (CFD) analysis. Specifically, the analysis will provide a flow pattern that would lead to the expansion of the eventual erosion pattern of the hardware, so as to combine it with other findings to piece together a most likely scenario for the investigation. The CFD model is a pressure based solver. An adaptive upwind difference scheme is employed for the spatial discretization, and a predictor, multiple corrector method is used for the velocity-pressure coupling. The computational result indicated vortices formation near the opening of the valve which matched the erosion pattern of the damaged hardware.

Expanding the potential of G-quadruplex structures: formation of a heterochiral TBA analogue.

PubMed

Virgilio, Antonella; Varra, Michela; Scuotto, Maria; Capuozzo, Antonella; Irace, Carlo; Mayol, Luciano; Esposito, Veronica; Galeone, Aldo

2014-03-21

In order to expand the potential applications of G-quadruplex structures, we explored the ability of heterochiral oligodeoxynucleotides based on the thrombin-binding aptamer (TBA) sequence to fold into similar complexes, with particular focus on their resistance in biological environments. A combination of CD and NMR techniques was used. Similarly to TBA, the ODN ggTTggtgtggTTgg (lower case letters indicate L residues) is able to fold into a chair-like antiparallel G-quadruplex structure, but has a slightly higher thermal stability. The discovery that heterochiral ODNs are able to form stable G-quadruplex structures opens up new possibilities for their development in several fields, as aptamers, sensors and, as recently shown, as catalysts for enantioselective reactions. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Greatly enhanced binding of a cationic porphyrin towards bovine serum albumin by cucurbit[8]uril.

PubMed

Lei, Wanhua; Jiang, Guoyu; Zhou, Qianxiong; Zhang, Baowen; Wang, Xuesong

2010-10-28

Binding affinity towards serum albumin and intracellular proteins is of importance for a photodynamic therapy (PDT) sensitizer to selectively localize in tumours and efficiently induce cell death. In this paper, it was found that cucurbit[8]uril (CB8) can greatly improve the binding affinity of 5,10,15,20-tetrakis(1-methyl-4-pyridinio)porphyrin tetra(p-toluenesulfonate) (TMPyP), a promising PDT photosensitizer, towards bovine serum albumin (BSA). Absorption, fluorescence emission, (1)H NMR, dynamic light scattering, atomic force microscope, as well as protein photocleavage measurements suggest that the binding enhancement originates from the formation of a ternary complex of CB8·TMPyP·tryptophan residues. This finding opens up a new approach for the development of more efficient PDT agents.

Experimental evidence of multimaterial jet formation with lasers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nicolaie, Ph.; Stenz, C.; Tikhonchuk, V.

2010-11-15

Laser-produced multimaterial jets have been investigated at the Prague Asterix Laser System laser [K. Jungwirth et al., Phys. Plasmas 8, 2495 (2001)]. The method of jet production is based on the laser-plasma ablation process and proved to be easy to set up and robust. The possibility of multimaterial laboratory jet production is demonstrated and complex hydrodynamic flows in the jet body are obtained. Two complementary diagnostics in the optical ray and x-ray ranges provide detailed information about jet characteristics. The latter are in agreement with estimates and two-dimensional radiation hydrodynamic simulation results. The experiment provides a proof of principle thatmore » a velocity field could be produced and controlled in the jet body. It opens a possibility of astrophysical jet structure modeling in laboratory.« less

Non-amine-based dopamine transporter (reuptake) inhibitors retain properties of amine-based progenitors.

PubMed

Madras, Bertha K; Fahey, Michele A; Miller, Gregory M; De La Garza, Richard; Goulet, Martin; Spealman, Roger D; Meltzer, Peter C; George, Susan R; O'Dowd, Brian F; Bonab, Ali A; Livni, Eli; Fischman, Alan J

2003-10-31

Without exception, therapeutic and addictive drugs that produce their primary effects by blocking monoamine transporters in brain contain an amine nitrogen in their structure. This fundamental canon of drug design was based on a prevailing premise that an amine nitrogen is required to mimic the structures of monoamine neurotransmitters and other natural products. Non-amines, a novel class of compounds that contain no amine nitrogen, block monoamine transporters in the nM range and display markedly high selectivity for monoamine transporters, but not for receptors. Non-amines retain the spectrum of biochemical and pharmacological properties characteristic of amine-bearing counterparts. These novel drugs compel a revision of current concepts of drug-monoamine transporter complex formation and open avenues for discovery of a new generation of therapeutic drugs.

Intervention description is not enough: evidence from an in-depth multiple case study on the untold role and impact of context in randomised controlled trials of seven complex interventions

PubMed Central

2012-01-01

Background A number of single case reports have suggested that the context within which intervention studies take place may challenge the assumptions that underpin randomised controlled trials (RCTs). However, the diverse ways in which context may challenge the central tenets of the RCT, and the degree to which this information is known to researchers or subsequently reported, has received much less attention. In this paper, we explore these issues by focusing on seven RCTs of interventions varying in type and degree of complexity, and across diverse contexts. Methods This in-depth multiple case study using interviews, focus groups and documentary analysis was conducted in two phases. In phase one, a RCT of a nurse-led intervention provided a single exploratory case and informed the design, sampling and data collection within the main study. Phase two consisted of a multiple explanatory case study covering a spectrum of trials of different types of complex intervention. A total of eighty-four data sources across the seven trials were accessed. Results We present consistent empirical evidence across all trials to indicate that four key elements of context (personal, organisational, trial and problem context) are crucial to understanding how a complex intervention works and to enable both assessments of internal validity and likely generalisability to other settings. The ways in which context challenged trial operation was often complex, idiosyncratic, and subtle; often falling outside of current trial reporting formats. However, information on such issues appeared to be available via first hand ‘insider accounts’ of each trial suggesting that improved reporting on the role of context is possible. Conclusions Sufficient detail about context needs to be understood and reported in RCTs of complex interventions, in order for the transferability of complex interventions to be assessed. Improved reporting formats that require and encourage the clarification of both general and project-specific threats to the likely internal and external validity need to be developed. In addition, a cultural change is required in which the open and honest reporting of such issues is seen as an indicator of study strength and researcher integrity, rather than a symbol of a poor quality study or investigator ability. PMID:22742939

Highly Active N,O Zinc Guanidine Catalysts for the Ring-Opening Polymerization of Lactide.

PubMed

Schäfer, Pascal M; Fuchs, Martin; Ohligschläger, Andreas; Rittinghaus, Ruth; McKeown, Paul; Akin, Enver; Schmidt, Maximilian; Hoffmann, Alexander; Liauw, Marcel A; Jones, Matthew D; Herres-Pawlis, Sonja

2017-09-22

New zinc guanidine complexes with N,O donor functionalities were prepared, characterized by X-Ray crystallography, and examined for their catalytic activity in the solvent-free ring-opening polymerization (ROP) of technical-grade rac-lactide at 150 °C. All complexes showed a high activity. The fastest complex [ZnCl 2 (DMEGasme)] (C1) produced colorless poly(lactide) (PLA) after 90 min with a conversion of 52 % and high molar masses (M w =69 100, polydispersity=1.4). The complexes were tested with different monomer-to-initiator ratios to determine the rate constant k p . Furthermore, a polymerization with the most active complex C1 was monitored by in situ Raman spectroscopy. Overall, conversion of up to 90 % can be obtained. End-group analysis was performed to clarify the mechanism. All four complexes combine robustness against impurities in the lactide with high polymerization rates, and they represent the fastest robust lactide ROP catalysts to date, opening new avenues to a sustainable ROP catalyst family for industrial use. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Molecular dynamics and mutational analysis of the catalytic and translocation cycle of RNA polymerase

PubMed Central

2012-01-01

Background During elongation, multi-subunit RNA polymerases (RNAPs) cycle between phosphodiester bond formation and nucleic acid translocation. In the conformation associated with catalysis, the mobile “trigger loop” of the catalytic subunit closes on the nucleoside triphosphate (NTP) substrate. Closing of the trigger loop is expected to exclude water from the active site, and dehydration may contribute to catalysis and fidelity. In the absence of a NTP substrate in the active site, the trigger loop opens, which may enable translocation. Another notable structural element of the RNAP catalytic center is the “bridge helix” that separates the active site from downstream DNA. The bridge helix may participate in translocation by bending against the RNA/DNA hybrid to induce RNAP forward movement and to vacate the active site for the next NTP loading. The transition between catalytic and translocation conformations of RNAP is not evident from static crystallographic snapshots in which macromolecular motions may be restrained by crystal packing. Results All atom molecular dynamics simulations of Thermus thermophilus (Tt) RNAP reveal flexible hinges, located within the two helices at the base of the trigger loop, and two glycine hinges clustered near the N-terminal end of the bridge helix. As simulation progresses, these hinges adopt distinct conformations in the closed and open trigger loop structures. A number of residues (described as “switch” residues) trade atomic contacts (ion pairs or hydrogen bonds) in response to changes in hinge orientation. In vivo phenotypes and in vitro activities rendered by mutations in the hinge and switch residues in Saccharomyces cerevisiae (Sc) RNAP II support the importance of conformational changes predicted from simulations in catalysis and translocation. During simulation, the elongation complex with an open trigger loop spontaneously translocates forward relative to the elongation complex with a closed trigger loop. Conclusions Switching between catalytic and translocating RNAP forms involves closing and opening of the trigger loop and long-range conformational changes in the atomic contacts of amino acid side chains, some located at a considerable distance from the trigger loop and active site. Trigger loop closing appears to support chemistry and the fidelity of RNA synthesis. Trigger loop opening and limited bridge helix bending appears to promote forward nucleic acid translocation. PMID:22676913

The RNA polymerase clamp interconverts dynamically among three states and is stabilized in a partly closed state by ppGpp.

PubMed

Duchi, Diego; Mazumder, Abhishek; Malinen, Anssi M; Ebright, Richard H; Kapanidis, Achillefs N

2018-06-06

RNA polymerase (RNAP) contains a mobile structural module, the 'clamp,' that forms one wall of the RNAP active-center cleft and that has been linked to crucial aspects of the transcription cycle, including promoter melting, transcription elongation complex stability, transcription pausing, and transcription termination. Using single-molecule FRET on surface-immobilized RNAP molecules, we show that the clamp in RNAP holoenzyme populates three distinct conformational states and interconvert between these states on the 0.1-1 s time-scale. Similar studies confirm that the RNAP clamp is closed in open complex (RPO) and in initial transcribing complexes (RPITC), including paused initial transcribing complexes, and show that, in these complexes, the clamp does not exhibit dynamic behaviour. We also show that, the stringent-response alarmone ppGpp, which reprograms transcription during amino acid starvation stress, selectively stabilizes the partly-closed-clamp state and prevents clamp opening; these results raise the possibility that ppGpp controls promoter opening by modulating clamp dynamics.

In Vivo Healing after Capsular Plication in an Ovine Shoulder Model

PubMed Central

Kelly, BT; Turner, AS; Bansal, M; Terry, M; Wolf, BR; Warren, RF; Altchek, DW; Allen, AA

2005-01-01

Traditionally, arthroscopic management of shoulder instability has been reserved for patients with isolated Bankart lesions without any capsular laxity or injury. To date, there are no animal studies evaluating the healing potential of capsular plication and/or capsulo-labral repair. The purpose of this in vivo animal study was to determine if the histological capsular healing of an open capsular plication simulating an arthroscopic plication is equivalent to the more traditional open capsular shift involving cutting and advancing the capsule. Twenty-six skeletally mature sheep were randomized to either an open capsular plication simulating arthroscopic plication (n=13), or an open traditional capsular shift (n=13). A sham operation (n=4) was also performed involving exposure to visualize the capsule. Normal non-operated control shoulders were also analyzed. A pathologist blinded to the treatment evaluated both hematoxylin and eosin (H&E) sections and polarized light microscopy. Qualitative scoring evaluated fibrosis, mucinous degeneration, fat necrosis, granuloma formation, vascularity, inflammatory infiltrate and hemosiderin (0 to 3 points). Both the capsular plication and open shift groups demonstrated healing by fibrosis at the site of surgical manipulation. There were no statistical differences in the capsular healing responses between the two groups with regard to fibrosis, granuloma formation and vascularity. The open shift group demonstrated significantly more mucinous degeneration (p=0.038). Fat necrosis was present in 4/13 specimens in the open shift group and none in the capsular plication specimens. Both groups demonstrated disorganized collagen formation under polarized light microscopy. There were no differences between non-operated control specimens and sham surgery specimens. Our findings support the hypothesis that histologic capsular healing is equivalent between the plication group and the open shift group. In addition, the open shift group demonstrated significantly more changes indicative of tissue injury. This basic science model confirms capsular healing after simulated arthroscopic plication, providing support for arthroscopic capsular plication in practice. PMID:16089080

Levels of control exerted by the Isc iron-sulfur cluster system on biosynthesis of the formate hydrogenlyase complex.

PubMed

Pinske, Constanze; Jaroschinsky, Monique; Sawers, R Gary

2013-06-01

The membrane-associated formate hydrogenlyase (FHL) complex of bacteria like Escherichia coli is responsible for the disproportionation of formic acid into the gaseous products carbon dioxide and dihydrogen. It comprises minimally seven proteins including FdhF and HycE, the catalytic subunits of formate dehydrogenase H and hydrogenase 3, respectively. Four proteins of the FHL complex have iron-sulphur cluster ([Fe-S]) cofactors. Biosynthesis of [Fe-S] is principally catalysed by the Isc or Suf systems and each comprises proteins for assembly and for delivery of [Fe-S]. This study demonstrates that the Isc system is essential for biosynthesis of an active FHL complex. In the absence of the IscU assembly protein no hydrogen production or activity of FHL subcomponents was detected. A deletion of the iscU gene also resulted in reduced intracellular formate levels partially due to impaired synthesis of pyruvate formate-lyase, which is dependent on the [Fe-S]-containing regulator FNR. This caused reduced expression of the formate-inducible fdhF gene. The A-type carrier (ATC) proteins IscA and ErpA probably deliver [Fe-S] to specific apoprotein components of the FHL complex because mutants lacking either protein exhibited strongly reduced hydrogen production. Neither ATC protein could compensate for the lack of the other, suggesting that they had independent roles in [Fe-S] delivery to complex components. Together, the data indicate that the Isc system modulates FHL complex biosynthesis directly by provision of [Fe-S] as well as indirectly by influencing gene expression through the delivery of [Fe-S] to key regulators and enzymes that ultimately control the generation and oxidation of formate.

Expression of a non-coding RNA in ectromelia virus is required for normal plaque formation.

PubMed

Esteban, David J; Upton, Chris; Bartow-McKenney, Casey; Buller, R Mark L; Chen, Nanhai G; Schriewer, Jill; Lefkowitz, Elliot J; Wang, Chunlin

2014-02-01

Poxviruses are dsDNA viruses with large genomes. Many genes in the genome remain uncharacterized, and recent studies have demonstrated that the poxvirus transcriptome includes numerous so-called anomalous transcripts not associated with open reading frames. Here, we characterize the expression and role of an apparently non-coding RNA in orthopoxviruses, which we call viral hairpin RNA (vhRNA). Using a bioinformatics approach, we predicted expression of a transcript not associated with an open reading frame that is likely to form a stem-loop structure due to the presence of a 21 nt palindromic sequence. Expression of the transcript as early as 2 h post-infection was confirmed by northern blot and analysis of publicly available vaccinia virus infected cell transcriptomes. The transcription start site was determined by RACE PCE and transcriptome analysis, and early and late promoter sequences were identified. Finally, to test the function of the transcript we generated an ectromelia virus knockout, which failed to form plaques in cell culture. The important role of the transcript in viral replication was further demonstrated using siRNA. Although the function of the transcript remains unknown, our work contributes to evidence of an increasingly complex poxvirus transcriptome, suggesting that transcripts such as vhRNA not associated with an annotated open reading frame can play an important role in viral replication.

Statistically validated mobile communication networks: the evolution of motifs in European and Chinese data

NASA Astrophysics Data System (ADS)

Li, Ming-Xia; Palchykov, Vasyl; Jiang, Zhi-Qiang; Kaski, Kimmo; Kertész, János; Miccichè, Salvatore; Tumminello, Michele; Zhou, Wei-Xing; Mantegna, Rosario N.

2014-08-01

Big data open up unprecedented opportunities for investigating complex systems, including society. In particular, communication data serve as major sources for computational social sciences, but they have to be cleaned and filtered as they may contain spurious information due to recording errors as well as interactions, like commercial and marketing activities, not directly related to the social network. The network constructed from communication data can only be considered as a proxy for the network of social relationships. Here we apply a systematic method, based on multiple-hypothesis testing, to statistically validate the links and then construct the corresponding Bonferroni network, generalized to the directed case. We study two large datasets of mobile phone records, one from Europe and the other from China. For both datasets we compare the raw data networks with the corresponding Bonferroni networks and point out significant differences in the structures and in the basic network measures. We show evidence that the Bonferroni network provides a better proxy for the network of social interactions than the original one. Using the filtered networks, we investigated the statistics and temporal evolution of small directed 3-motifs and concluded that closed communication triads have a formation time scale, which is quite fast and typically intraday. We also find that open communication triads preferentially evolve into other open triads with a higher fraction of reciprocated calls. These stylized facts were observed for both datasets.

Flow Through Cement Fracture Under Geological Carbon Sequestration Conditions: Critical Residence Time as a Unifying Parameter for Fracture Opening or Self-Sealing Behavior

NASA Astrophysics Data System (ADS)

Li, L.; Brunet, J. P. L.; Karpyn, Z.; Huerta, N. J.

2016-12-01

During geological carbon sequestration (GCS) large quantities of CO2 are injected in underground formations. Cement fractures represent preferential leakage pathways in abandoned wells upon exposure to CO2-rich fluid. Contrasting self- healing and fracture opening behavior have been observed while a unifying framework is still missing. The modelling of this process is challenging as it involves complex chemical, mechanical and transport interactions. We developed a process-based reactive transport model that explicitly simulates flow and multi-component reactive transport in fractured cement by reproducing experimental observations of sharp flow rate reduction during exposure to carbonated water. Mechanical interactions have not been included. The simulation shows a similar reaction network as in diffusion-controlled systems without flow. That is, CO2-rich water induced portlandite dissolution, releasing calcium that further reacted with carbonate to form calcite. This created localized changes in porosity and permeability inducing large differences in the long term response of the system through a complex positive feedback loop (e.g., a decrease in local permeability induces a decrease in flow that in turn amplifies the precipitation of calcite through a reduced acidic brine flow). The calibrated model was used to generate 250 numerical experiments of CO2-flooding in cement fractures with varying initial hydraulic apertures (b) and residence times (τ) defined as the ratio of fracture volume over flow rate. A long τ leads to slow replenishment of carbonated water, calcite precipitation, and self-sealing. The opposite occurs when τ is small with short fractures and fast flow rates. Simulation results indicate that a critical residence time τc - the minimum τ required for self-sealing -divides the conditions that trigger the diverging opening and self-sealing behavior. The τc value depends on the initial aperture size (see figure). Among the 250 simulated fracture cases, significant changes in effective permeability - self-healing or opening - typically occurs within hours to a day, thus providing a supporting argument for the extrapolation of short-term laboratory observations (hours to months) to long-term predictions at relevant GCS time scales (years to hundreds of years).

Modification of First Impression Formation and "Personality" by Manipulating Outer Appearance.

PubMed

Hüttner, Susanne-Marie; Linden, Michael

2017-01-01

Global impression is the first item in any psychopathological evaluation, as patients often elicit negative responses in other persons by a dysfunctional first impression formation. This can lead to interactional problems and stigmatization. This study tested to what degree the perception of "personality" can be changed by simple manipulations of the outer appearance of a person. A total of 92 persons were given two different photos of the same female, one with hair combed back and the other with "open" curly hair. For each picture they made ratings on the Bipolar MED Rating Scale, which asks for judgements on 23 emotional impressions. The rating on the "two" persons differed significantly for 16 of the 23 items. Curled open hair led to a more open-hearted and trusting impression, while the combed-back hair was perceived as more reserved, earnest, and defiant. Results were independent of age and gender. People come to far-reaching conclusions about the "personality" of other persons (first impression formation) based on the outer appearance. This opens treatment options for improving social interaction and fighting stigma in patients with mental disorders. © 2017 S. Karger AG, Basel.

Effect of response format on cognitive reflection: Validating a two- and four-option multiple choice question version of the Cognitive Reflection Test.

PubMed

Sirota, Miroslav; Juanchich, Marie

2018-03-27

The Cognitive Reflection Test, measuring intuition inhibition and cognitive reflection, has become extremely popular because it reliably predicts reasoning performance, decision-making, and beliefs. Across studies, the response format of CRT items sometimes differs, based on the assumed construct equivalence of tests with open-ended versus multiple-choice items (the equivalence hypothesis). Evidence and theoretical reasons, however, suggest that the cognitive processes measured by these response formats and their associated performances might differ (the nonequivalence hypothesis). We tested the two hypotheses experimentally by assessing the performance in tests with different response formats and by comparing their predictive and construct validity. In a between-subjects experiment (n = 452), participants answered stem-equivalent CRT items in an open-ended, a two-option, or a four-option response format and then completed tasks on belief bias, denominator neglect, and paranormal beliefs (benchmark indicators of predictive validity), as well as on actively open-minded thinking and numeracy (benchmark indicators of construct validity). We found no significant differences between the three response formats in the numbers of correct responses, the numbers of intuitive responses (with the exception of the two-option version, which had a higher number than the other tests), and the correlational patterns of the indicators of predictive and construct validity. All three test versions were similarly reliable, but the multiple-choice formats were completed more quickly. We speculate that the specific nature of the CRT items helps build construct equivalence among the different response formats. We recommend using the validated multiple-choice version of the CRT presented here, particularly the four-option CRT, for practical and methodological reasons. Supplementary materials and data are available at https://osf.io/mzhyc/ .

[Ni III(OMe)]-mediated reductive activation of CO 2 affording a Ni(κ 1-OCO) complex

DOE PAGES

Chiou, Tzung -Wen; Tseng, Yen -Ming; Lu, Tsai -Te; ...

2016-02-24

Here, carbon dioxide is expected to be employed as an inexpensive and potential feedstock of C 1 sources for the mass production of valuable chemicals and fuel. Versatile chemical transformations of CO 2, i.e. insertion of CO 2 producing bicarbonate/acetate/formate, cleavage of CO 2 yielding μ-CO/μ-oxo transition-metal complexes, and electrocatalytic reduction of CO 2 affording CO/HCOOH/CH 3OH/CH 4/C 2H 4/oxalate were well documented. Herein, we report a novel pathway for the reductive activation of CO 2 by the [Ni III(OMe)(P(C 6H 3-3-SiMe 3-2-S) 3)] – complex, yielding the [Ni III(κ 1-OCO˙ –)(P(C 6H 3-3-SiMe 3-2-S) 3)] – complex. The formationmore » of this unusual Ni III(κ 1-OCO ˙–) complex was characterized by single-crystal X-ray diffraction, EPR, IR, SQUID, Ni/S K-edge X-ray absorption spectroscopy, and Ni valence-to-core X-ray emission spectroscopy. The inertness of the analogous complexes [Ni III(SPh)], [Ni II(CO)], and [Ni II(N 2H 4)] toward CO 2, in contrast, demonstrates that the ionic [Ni III(OMe)] core attracts the binding of weak σ-donor CO 2 and triggers the subsequent reduction of CO 2 by the nucleophilic [OMe] – in the immediate vicinity. This metal–ligand cooperative activation of CO 2 may open a novel pathway promoting the subsequent incorporation of CO 2 in the buildup of functionalized products.« less

New particle formation in the Svalbard region 2006-2015

NASA Astrophysics Data System (ADS)

Heintzenberg, Jost; Tunved, Peter; Galí, Martí; Leck, Caroline

2017-05-01

Events of new particle formation (NPF) were analyzed in a 10-year data set of hourly particle size distributions recorded on Mt. Zeppelin, Spitsbergen, Svalbard. Three different types of NPF events were identified through objective search algorithms. The first and simplest algorithm utilizes short-term increases in particle concentrations below 25 nm (PCT (percentiles) events). The second one builds on the growth of the sub-50 nm diameter median (DGR (diameter growth) events) and is most closely related to the classical banana type of event. The third and most complex, multiple-size approach to identifying NPF events builds on a hypothesis suggesting the concurrent production of polymer gel particles at several sizes below ca. 60 nm (MEV (multi-size growth) events). As a first and general conclusion, we can state that NPF events are a summer phenomenon and not related to Arctic haze, which is a late winter to early spring feature. The occurrence of NPF events appears to be somewhat sensitive to the available data on precipitation. The seasonal distribution of solar flux suggests some photochemical control that may affect marine biological processes generating particle precursors and/or atmospheric photochemical processes that generate condensable vapors from precursor gases. Notably, the seasonal distribution of the biogenic methanesulfonate (MSA) follows that of the solar flux although it peaks before the maxima in NPF occurrence. A host of ancillary data and findings point to varying and rather complex marine biological source processes. The potential source regions for all types of new particle formation appear to be restricted to the marginal-ice and open-water areas between northeastern Greenland and eastern Svalbard. Depending on conditions, yet to be clarified new particle formation may become visible as short bursts of particles around 20 nm (PCT events), longer events involving condensation growth (DGR events), or extended events with elevated concentrations of particles at several sizes below 100 nm (MEV events). The seasonal distribution of NPF events peaks later than that of MSA and DGR, and in particular than that of MEV events, which reach into late summer and early fall with open, warm, and biologically active waters around Svalbard. Consequently, a simple model to describe the seasonal distribution of the total number of NPF events can be based on solar flux and sea surface temperature, representing environmental conditions for marine biological activity and condensation sink, controlling the balance between new particle nucleation and their condensational growth. Based on the sparse knowledge about the seasonal cycle of gel-forming marine microorganisms and their controlling factors, we hypothesize that the seasonal distribution of DGR and, more so, MEV events reflect the seasonal cycle of the gel-forming phytoplankton.

Data Fusion and Visualization with the OpenEarth Framework (OEF)

NASA Astrophysics Data System (ADS)

Nadeau, D. R.; Baru, C.; Fouch, M. J.; Crosby, C. J.

2010-12-01

Data fusion is an increasingly important problem to solve as we strive to integrate data from multiple sources and build better models of the complex processes operating at the Earth’s surface and its interior. These data are often large, multi-dimensional, and subject to differing conventions for file formats, data structures, coordinate spaces, units of measure, and metadata organization. When visualized, these data require differing, and often conflicting, conventions for visual representations, dimensionality, icons, color schemes, labeling, and interaction. These issues make the visualization of fused Earth science data particularly difficult. The OpenEarth Framework (OEF) is an open-source data fusion and visualization suite of software being developed at the Supercomputer Center at the University of California, San Diego. Funded by the NSF, the project is leveraging virtual globe technology from NASA’s WorldWind to create interactive 3D visualization tools that combine layered data from a variety of sources to create a holistic view of features at, above, and beneath the Earth’s surface. The OEF architecture is cross-platform, multi-threaded, modular, and based upon Java. The OEF’s modular approach yields a collection of compatible mix-and-match components for assembling custom applications. Available modules support file format handling, web service communications, data management, data filtering, user interaction, and 3D visualization. File parsers handle a variety of formal and de facto standard file formats. Each one imports data into a general-purpose data representation that supports multidimensional grids, topography, points, lines, polygons, images, and more. From there these data then may be manipulated, merged, filtered, reprojected, and visualized. Visualization features support conventional and new visualization techniques for looking at topography, tomography, maps, and feature geometry. 3D grid data such as seismic tomography may be sliced by multiple oriented cutting planes and isosurfaced to create 3D skins that trace feature boundaries within the data. Topography may be overlaid with satellite imagery along with data such as gravity and magnetics measurements. Multiple data sets may be visualized simultaneously using overlapping layers and a common 3D+time coordinate space. Data management within the OEF handles and hides the quirks of differing file formats, web protocols, storage structures, coordinate spaces, and metadata representations. Derived data are computed automatically to support interaction and visualization while the original data is left unchanged in its original form. Data is cached for better memory and network efficiency, and all visualization is accelerated by 3D graphics hardware found on today’s computers. The OpenEarth Framework project is currently prototyping the software for use in the visualization, and integration of continental scale geophysical data being produced by EarthScope-related research in the Western US. The OEF is providing researchers with new ways to display and interrogate their data and is anticipated to be a valuable tool for future EarthScope-related research.

Complex organic molecules and star formation

NASA Astrophysics Data System (ADS)

Bacmann, A.; Faure, A.

2014-12-01

Star forming regions are characterised by the presence of a wealth of chemical species. For the past two to three decades, ever more complex organic species have been detected in the hot cores of protostars. The evolution of these molecules in the course of the star forming process is still uncertain, but it is likely that they are partially incorporated into protoplanetary disks and then into planetesimals and the small bodies of planetary systems. The complex organic molecules seen in star forming regions are particularly interesting since they probably make up building blocks for prebiotic chemistry. Recently we showed that these species were also present in the cold gas in prestellar cores, which represent the very first stages of star formation. These detections question the models which were until now accepted to account for the presence of complex organic molecules in star forming regions. In this article, we shortly review our current understanding of complex organic molecule formation in the early stages of star formation, in hot and cold cores alike and present new results on the formation of their likely precursor radicals.

Role of G protein signaling in the formation of the fibrin(ogen)-integrin αIIbβ3-actin cytoskeleton complex in platelets.

PubMed

Budnik, Ivan; Shenkman, Boris; Savion, Naphtali

2016-09-01

Effective platelet function requires formation of a physical link between fibrin(ogen), integrin αIIbβ3, and cytoplasmic actin filaments. We investigated the role of the Gαq, Gαi, and Gα12/13 families of heterotrimeric GTP-binding proteins (G proteins) in the assembly of a ligand-αIIbβ3-actin cytoskeleton complex. Selective and combined activation of the G proteins was achieved by using combinations of various platelet agonists and inhibitors. Formation and stability of fibrinogen-αIIbβ3 interaction were evaluated by the extent of platelet aggregation and the rate of eptifibatide-induced platelet disaggregation; association of αIIbβ3 with the cytoskeleton was analyzed by western blot. Formation of the fibrin-αIIbβ3-actin cytoskeleton complex was evaluated by rotational thromboelastometry assay in which clot formation was induced by the mixture of reptilase and factor XIIIa. We demonstrated that involvement of heterotrimeric G proteins in the formation of the ligand-αIIbβ3-cytoskeleton complex depends on whether fibrinogen or fibrin serves as the integrin ligand. Formation of the fibrinogen-αIIbβ3-cytoskeleton complex requires combined activation of at least two G protein pathways while the maximal αIIbβ3-cytoskeleton association and the strongest αIIbβ3-fibrinogen binding supporting irreversible platelet aggregation require combined activation of all three-Gαq, Gαi, and Gα12/13-G protein families. In contrast, formation of the fibrin-αIIbβ3-cytoskeleton complex mediating clot retraction is critically dependent on the activation of the Gαi family, especially on the activation of Gαz.

Students' Understanding of Cloud and Rainbow Formation and Teachers' Awareness of Students' Performance

ERIC Educational Resources Information Center

Malleus, Elina; Kikas, Eve; Kruus, Sigrid

2016-01-01

This study describes primary school students' knowledge about rainfall, clouds and rainbow formation together with teachers' predictions about students' performance. In our study, primary school students' (N = 177) knowledge about rainfall and rainbow formation was examined using structured interviews with open-ended questions. Primary school…

Control and formation mechanism of extended nanochannel geometry in colloidal mesoporous silica particles.

PubMed

Sokolov, I; Kalaparthi, V; Volkov, D O; Palantavida, S; Mordvinova, N E; Lebedev, O I; Owens, J

2017-01-04

A large class of colloidal multi-micron mesoporous silica particles have well-defined cylindrical nanopores, nanochannels which self-assembled in the templated sol-gel process. These particles are of broad interest in photonics, for timed drug release, enzyme stabilization, separation and filtration technologies, catalysis, etc. Although the pore geometry and mechanism of pore formation of such particles has been widely investigated at the nanoscale, their pore geometry and its formation mechanism at a larger (extended) scale is still under debate. The extended geometry of nanochannels is paramount for all aforementioned applications because it defines accessibility of nanochannels, and subsequently, kinetics of interaction of the nanochannel content with the particle surrounding. Here we present both experimental and theoretical investigation of the extended geometry and its formation mechanism in colloidal multi-micron mesoporous silica particles. We demonstrate that disordered (and consequently, well accessible) nanochannels in the initially formed colloidal particles gradually align and form extended self-sealed channels. This knowledge allows to control the percentage of disordered versus self-sealed nanochannels, which defines accessibility of nanochannels in such particles. We further show that the observed aligning the channels is in agreement with theory; it is thermodynamically favored as it decreases the Gibbs free energy of the particles. Besides the practical use of the obtained results, developing a fundamental understanding of the mechanisms of morphogenesis of complex geometry of nanopores will open doors to efficient and controllable synthesis that will, in turn, further fuel the practical utilization of these particles.