WorldWideScience

Sample records for structured event complexes

  1. Complex active regions as the main source of extreme and large solar proton events

    Science.gov (United States)

    Ishkov, V. N.

    2013-12-01

    A study of solar proton sources indicated that solar flare events responsible for ≥2000 pfu proton fluxes mostly occur in complex active regions (CARs), i.e., in transition structures between active regions and activity complexes. Different classes of similar structures and their relation to solar proton events (SPEs) and evolution, depending on the origination conditions, are considered. Arguments in favor of the fact that sunspot groups with extreme dimensions are CARs are presented. An analysis of the flare activity in a CAR resulted in the detection of "physical" boundaries, which separate magnetic structures of the same polarity and are responsible for the independent development of each structure.

  2. Controlling extreme events on complex networks

    Science.gov (United States)

    Chen, Yu-Zhong; Huang, Zi-Gang; Lai, Ying-Cheng

    2014-08-01

    Extreme events, a type of collective behavior in complex networked dynamical systems, often can have catastrophic consequences. To develop effective strategies to control extreme events is of fundamental importance and practical interest. Utilizing transportation dynamics on complex networks as a prototypical setting, we find that making the network ``mobile'' can effectively suppress extreme events. A striking, resonance-like phenomenon is uncovered, where an optimal degree of mobility exists for which the probability of extreme events is minimized. We derive an analytic theory to understand the mechanism of control at a detailed and quantitative level, and validate the theory numerically. Implications of our finding to current areas such as cybersecurity are discussed.

  3. Foundations for Streaming Model Transformations by Complex Event Processing.

    Science.gov (United States)

    Dávid, István; Ráth, István; Varró, Dániel

    2018-01-01

    Streaming model transformations represent a novel class of transformations to manipulate models whose elements are continuously produced or modified in high volume and with rapid rate of change. Executing streaming transformations requires efficient techniques to recognize activated transformation rules over a live model and a potentially infinite stream of events. In this paper, we propose foundations of streaming model transformations by innovatively integrating incremental model query, complex event processing (CEP) and reactive (event-driven) transformation techniques. Complex event processing allows to identify relevant patterns and sequences of events over an event stream. Our approach enables event streams to include model change events which are automatically and continuously populated by incremental model queries. Furthermore, a reactive rule engine carries out transformations on identified complex event patterns. We provide an integrated domain-specific language with precise semantics for capturing complex event patterns and streaming transformations together with an execution engine, all of which is now part of the Viatra reactive transformation framework. We demonstrate the feasibility of our approach with two case studies: one in an advanced model engineering workflow; and one in the context of on-the-fly gesture recognition.

  4. Complexity rating of abnormal events and operator performance

    International Nuclear Information System (INIS)

    Oeivind Braarud, Per

    1998-01-01

    The complexity of the work situation during abnormal situations is a major topic in a discussion of safety aspects of Nuclear Power plants. An understanding of complexity and its impact on operator performance in abnormal situations is important. One way to enhance understanding is to look at the dimensions that constitute complexity for NPP operators, and how those dimensions can be measured. A further step is to study how dimensions of complexity of the event are related to performance of operators. One aspect of complexity is the operator 's subjective experience of given difficulties of the event. Another related aspect of complexity is subject matter experts ratings of the complexity of the event. A definition and a measure of this part of complexity are being investigated at the OECD Halden Reactor Project in Norway. This paper focus on the results from a study of simulated scenarios carried out in the Halden Man-Machine Laboratory, which is a full scope PWR simulator. Six crews of two licensed operators each performed in 16 scenarios (simulated events). Before the experiment subject matter experts rated the complexity of the scenarios, using a Complexity Profiling Questionnaire. The Complexity Profiling Questionnaire contains eight previously identified dimensions associated with complexity. After completing the scenarios the operators received a questionnaire containing 39 questions about perceived complexity. This questionnaire was used for development of a measure of subjective complexity. The results from the study indicated that Process experts' rating of scenario complexity, using the Complexity Profiling Questionnaire, were able to predict crew performance quite well. The results further indicated that a measure of subjective complexity could be developed that was related to crew performance. Subjective complexity was found to be related to subjective work load. (author)

  5. An Intelligent Complex Event Processing with D Numbers under Fuzzy Environment

    Directory of Open Access Journals (Sweden)

    Fuyuan Xiao

    2016-01-01

    Full Text Available Efficient matching of incoming mass events to persistent queries is fundamental to complex event processing systems. Event matching based on pattern rule is an important feature of complex event processing engine. However, the intrinsic uncertainty in pattern rules which are predecided by experts increases the difficulties of effective complex event processing. It inevitably involves various types of the intrinsic uncertainty, such as imprecision, fuzziness, and incompleteness, due to the inability of human beings subjective judgment. Nevertheless, D numbers is a new mathematic tool to model uncertainty, since it ignores the condition that elements on the frame must be mutually exclusive. To address the above issues, an intelligent complex event processing method with D numbers under fuzzy environment is proposed based on the Technique for Order Preferences by Similarity to an Ideal Solution (TOPSIS method. The novel method can fully support decision making in complex event processing systems. Finally, a numerical example is provided to evaluate the efficiency of the proposed method.

  6. A Proactive Complex Event Processing Method for Large-Scale Transportation Internet of Things

    OpenAIRE

    Wang, Yongheng; Cao, Kening

    2014-01-01

    The Internet of Things (IoT) provides a new way to improve the transportation system. The key issue is how to process the numerous events generated by IoT. In this paper, a proactive complex event processing method is proposed for large-scale transportation IoT. Based on a multilayered adaptive dynamic Bayesian model, a Bayesian network structure learning algorithm using search-and-score is proposed to support accurate predictive analytics. A parallel Markov decision processes model is design...

  7. Consolidation of Complex Events via Reinstatement in Posterior Cingulate Cortex

    Science.gov (United States)

    Keidel, James L.; Ing, Leslie P.; Horner, Aidan J.

    2015-01-01

    It is well-established that active rehearsal increases the efficacy of memory consolidation. It is also known that complex events are interpreted with reference to prior knowledge. However, comparatively little attention has been given to the neural underpinnings of these effects. In healthy adults humans, we investigated the impact of effortful, active rehearsal on memory for events by showing people several short video clips and then asking them to recall these clips, either aloud (Experiment 1) or silently while in an MRI scanner (Experiment 2). In both experiments, actively rehearsed clips were remembered in far greater detail than unrehearsed clips when tested a week later. In Experiment 1, highly similar descriptions of events were produced across retrieval trials, suggesting a degree of semanticization of the memories had taken place. In Experiment 2, spatial patterns of BOLD signal in medial temporal and posterior midline regions were correlated when encoding and rehearsing the same video. Moreover, the strength of this correlation in the posterior cingulate predicted the amount of information subsequently recalled. This is likely to reflect a strengthening of the representation of the video's content. We argue that these representations combine both new episodic information and stored semantic knowledge (or “schemas”). We therefore suggest that posterior midline structures aid consolidation by reinstating and strengthening the associations between episodic details and more generic schematic information. This leads to the creation of coherent memory representations of lifelike, complex events that are resistant to forgetting, but somewhat inflexible and semantic-like in nature. SIGNIFICANCE STATEMENT Memories are strengthened via consolidation. We investigated memory for lifelike events using video clips and showed that rehearsing their content dramatically boosts memory consolidation. Using MRI scanning, we measured patterns of brain activity while

  8. The Generator of the Event Structure Lexicon (GESL): Automatic Annotation of Event Structure for Textual Inference Tasks

    Science.gov (United States)

    Im, Seohyun

    2013-01-01

    This dissertation aims to develop the Generator of the Event Structure Lexicon (GESL) which is a tool to automate annotating the event structure of verbs in text to support textual inference tasks related to lexically entailed subevents. The output of the GESL is the Event Structure Lexicon (ESL), which is a lexicon of verbs in text which includes…

  9. Consolidation of Complex Events via Reinstatement in Posterior Cingulate Cortex.

    Science.gov (United States)

    Bird, Chris M; Keidel, James L; Ing, Leslie P; Horner, Aidan J; Burgess, Neil

    2015-10-28

    It is well-established that active rehearsal increases the efficacy of memory consolidation. It is also known that complex events are interpreted with reference to prior knowledge. However, comparatively little attention has been given to the neural underpinnings of these effects. In healthy adults humans, we investigated the impact of effortful, active rehearsal on memory for events by showing people several short video clips and then asking them to recall these clips, either aloud (Experiment 1) or silently while in an MRI scanner (Experiment 2). In both experiments, actively rehearsed clips were remembered in far greater detail than unrehearsed clips when tested a week later. In Experiment 1, highly similar descriptions of events were produced across retrieval trials, suggesting a degree of semanticization of the memories had taken place. In Experiment 2, spatial patterns of BOLD signal in medial temporal and posterior midline regions were correlated when encoding and rehearsing the same video. Moreover, the strength of this correlation in the posterior cingulate predicted the amount of information subsequently recalled. This is likely to reflect a strengthening of the representation of the video's content. We argue that these representations combine both new episodic information and stored semantic knowledge (or "schemas"). We therefore suggest that posterior midline structures aid consolidation by reinstating and strengthening the associations between episodic details and more generic schematic information. This leads to the creation of coherent memory representations of lifelike, complex events that are resistant to forgetting, but somewhat inflexible and semantic-like in nature. Copyright © 2015 Bird, Keidel et al.

  10. Event Structure and Cognitive Control

    OpenAIRE

    Reimer, Jason F.; Radvansky, Gabriel A.; Lorsbach, Thomas C.; Armendarez, Joseph J.

    2015-01-01

    Recently, a great deal of research has demonstrated that although everyday experience is continuous in nature, it is parsed into separate events. The aim of the present study was to examine whether event structure can influence the effectiveness of cognitive control. Across five experiments we varied the structure of events within the AX-CPT by shifting the spatial location of cues and probes on a computer screen. When location shifts were present, a pattern of AX-CPT performance consistent w...

  11. Event structure and cognitive control.

    Science.gov (United States)

    Reimer, Jason F; Radvansky, Gabriel A; Lorsbach, Thomas C; Armendarez, Joseph J

    2015-09-01

    Recently, a great deal of research has demonstrated that although everyday experience is continuous in nature, it is parsed into separate events. The aim of the present study was to examine whether event structure can influence the effectiveness of cognitive control. Across 5 experiments we varied the structure of events within the AX-CPT by shifting the spatial location of cues and probes on a computer screen. When location shifts were present, a pattern of AX-CPT performance consistent with enhanced cognitive control was found. To test whether the location shift effects were caused by the presence of event boundaries per se, other aspects of the AX-CPT were manipulated, such as the color of cues and probes and the inclusion of a distractor task during the cue-probe delay. Changes in cognitive control were not found under these conditions, suggesting that the location shift effects were specifically related to the formation of separate event models. Together, these results can be accounted for by the Event Horizon Model and a representation-based theory of cognitive control, and suggest that cognitive control can be influenced by the surrounding environmental structure. (c) 2015 APA, all rights reserved).

  12. Semantic Complex Event Processing over End-to-End Data Flows

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Qunzhi [University of Southern California; Simmhan, Yogesh; Prasanna, Viktor K.

    2012-04-01

    Emerging Complex Event Processing (CEP) applications in cyber physical systems like SmartPower Grids present novel challenges for end-to-end analysis over events, flowing from heterogeneous information sources to persistent knowledge repositories. CEP for these applications must support two distinctive features - easy specification patterns over diverse information streams, and integrated pattern detection over realtime and historical events. Existing work on CEP has been limited to relational query patterns, and engines that match events arriving after the query has been registered. We propose SCEPter, a semantic complex event processing framework which uniformly processes queries over continuous and archived events. SCEPteris built around an existing CEP engine with innovative support for semantic event pattern specification and allows their seamless detection over past, present and future events. Specifically, we describe a unified semantic query model that can operate over data flowing through event streams to event repositories. Compile-time and runtime semantic patterns are distinguished and addressed separately for efficiency. Query rewriting is examined and analyzed in the context of temporal boundaries that exist between event streams and their repository to avoid duplicate or missing results. The design and prototype implementation of SCEPterare analyzed using latency and throughput metrics for scenarios from the Smart Grid domain.

  13. A Theory of Deterministic Event Structures

    NARCIS (Netherlands)

    Lee, I.; Rensink, Arend; Smolka, S.A.

    1995-01-01

    We present an w-complete algebra of a class of deterministic event structures which are labelled prime event structures where the labelling function satises a certain distinctness condition. The operators of the algebra are summation sequential composition and join. Each of these gives rise to a

  14. Observations of IMF coherent structures and their relationship to SEP dropout events

    Directory of Open Access Journals (Sweden)

    L. Trenchi

    2013-08-01

    Full Text Available The solar energetic particle (SEP events from impulsive solar flares are often characterized by short-timescale modulations affecting, at the same time, particles with different energies. Several models and simulations suggest that these modulations are observed when SEPs propagate through magnetic structures with a different connection with the flare site. However, in situ observations rarely showed clear magnetic signatures associated with these modulations. In this paper we used the Grad–Shafranov reconstruction to perform a detailed analysis of the local magnetic field topology during the SEP event of 9–10 January 1999, characterized by several SEP dropouts. An optimization procedure is used to identify, during this SEP event, the magnetic structures which better satisfy the Grad–Shafranov assumptions and to evaluate the direction of their invariant axis. We found that these two-dimensional structures, which are flux ropes or current sheets with a more complex field topology, are generally associated with the maxima in the SEP counts. This association suggests that the SEPs propagate within these structures and, since their gyration radii is much smaller than the transverse dimension of these structure, cannot escape from them.

  15. The Development of Narrative Productivity, Syntactic Complexity, Referential Cohesion and Event Content in Four- to Eight-Year-Old Finnish Children

    Science.gov (United States)

    Mäkinen, Leena; Loukusa, Soile; Nieminen, Lea; Leinonen, Eeva; Kunnari, Sari

    2014-01-01

    This study focuses on the development of narrative structure and the relationship between narrative productivity and event content. A total of 172 Finnish children aged between four and eight participated. Their picture-elicited narrations were analysed for productivity, syntactic complexity, referential cohesion and event content. Each measure…

  16. The RecQ helicase-topoisomerase III-Rmi1 complex: a DNA structure-specific 'dissolvasome'?

    DEFF Research Database (Denmark)

    Mankouri, Hocine W; Hickson, Ian D

    2007-01-01

    structures, and we propose here that it functions in a coordinated fashion as a DNA structure-specific 'dissolvasome'. Little is known about how the RTR complex might be regulated or targeted to various DNA structures in vivo. Recent findings indicate that the components of the RTR complex might activate...... the cell cycle checkpoint machinery as well as be a target of checkpoint kinases, suggesting that these events are crucial to ensure faithful DNA replication and chromosome segregation....

  17. Structured Event-B Models and Proofs

    DEFF Research Database (Denmark)

    Hallerstede, Stefan

    2010-01-01

    Event-B does not provide specific support for the modelling of problems that require some structuring, such as, local variables or sequential ordering of events. All variables need to be declared globally and sequential ordering of events can only be achieved by abstract program counters. This ha...

  18. Real-time monitoring of clinical processes using complex event processing and transition systems.

    Science.gov (United States)

    Meinecke, Sebastian

    2014-01-01

    Dependencies between tasks in clinical processes are often complex and error-prone. Our aim is to describe a new approach for the automatic derivation of clinical events identified via the behaviour of IT systems using Complex Event Processing. Furthermore we map these events on transition systems to monitor crucial clinical processes in real-time for preventing and detecting erroneous situations.

  19. Complex DNA structures and structures of DNA complexes

    International Nuclear Information System (INIS)

    Chazin, W.J.; Carlstroem, G.; Shiow-Meei Chen; Miick, S.; Gomez-Paloma, L.; Smith, J.; Rydzewski, J.

    1994-01-01

    Complex DNA structures (for example, triplexes, quadruplexes, junctions) and DNA-ligand complexes are more difficult to study by NMR than standard DNA duplexes are because they have high molecular weights, show nonstandard or distorted local conformations, and exhibit large resonance linewidths and severe 1 H spectral overlap. These systems also tend to have limited solubility and may require specialized solution conditions to maintain favorable spectral characteristics, which adds to the spectroscopic difficulties. Furthermore, with more atoms in the system, both assignment and structure calculation become more challenging. In this article, we focus on demonstrating the current status of NMR studies of such systems and the limitations to further progress; we also indicate in what ways isotopic enrichment can be useful

  20. Complex DNA structures and structures of DNA complexes

    Energy Technology Data Exchange (ETDEWEB)

    Chazin, W.J.; Carlstroem, G.; Shiow-Meei Chen; Miick, S.; Gomez-Paloma, L.; Smith, J.; Rydzewski, J. [Scripps Research Institute, La Jolla, CA (United States)

    1994-12-01

    Complex DNA structures (for example, triplexes, quadruplexes, junctions) and DNA-ligand complexes are more difficult to study by NMR than standard DNA duplexes are because they have high molecular weights, show nonstandard or distorted local conformations, and exhibit large resonance linewidths and severe {sup 1}H spectral overlap. These systems also tend to have limited solubility and may require specialized solution conditions to maintain favorable spectral characteristics, which adds to the spectroscopic difficulties. Furthermore, with more atoms in the system, both assignment and structure calculation become more challenging. In this article, we focus on demonstrating the current status of NMR studies of such systems and the limitations to further progress; we also indicate in what ways isotopic enrichment can be useful.

  1. Cognitive complexity of the medical record is a risk factor for major adverse events.

    Science.gov (United States)

    Roberson, David; Connell, Michael; Dillis, Shay; Gauvreau, Kimberlee; Gore, Rebecca; Heagerty, Elaina; Jenkins, Kathy; Ma, Lin; Maurer, Amy; Stephenson, Jessica; Schwartz, Margot

    2014-01-01

    Patients in tertiary care hospitals are more complex than in the past, but the implications of this are poorly understood as "patient complexity" has been difficult to quantify. We developed a tool, the Complexity Ruler, to quantify the amount of data (as bits) in the patient’s medical record. We designated the amount of data in the medical record as the cognitive complexity of the medical record (CCMR). We hypothesized that CCMR is a useful surrogate for true patient complexity and that higher CCMR correlates with risk of major adverse events. The Complexity Ruler was validated by comparing the measured CCMR with physician rankings of patient complexity on specific inpatient services. It was tested in a case-control model of all patients with major adverse events at a tertiary care pediatric hospital from 2005 to 2006. The main outcome measure was an externally reported major adverse event. We measured CCMR for 24 hours before the event, and we estimated lifetime CCMR. Above empirically derived cutoffs, 24-hour and lifetime CCMR were risk factors for major adverse events (odds ratios, 5.3 and 6.5, respectively). In a multivariate analysis, CCMR alone was essentially as predictive of risk as a model that started with 30-plus clinical factors. CCMR correlates with physician assessment of complexity and risk of adverse events. We hypothesize that increased CCMR increases the risk of physician cognitive overload. An automated version of the Complexity Ruler could allow identification of at-risk patients in real time.

  2. Survey of Applications of Complex Event Processing (CEP in Health Domain

    Directory of Open Access Journals (Sweden)

    Nadeem Mahmood

    2017-12-01

    Full Text Available It is always difficult to manipulate the production of huge amount of data which comes from multiple sources and to extract meaningful information to make appropriate decisions. When data comes from various input resources, to get required streams of events form this complex input network, the one of the strong functionality of Business Intelligence (BI the Complex Event Processing (CEP is the appropriate solution for the above mention problems. Real time processing, pattern matching, stream processing, big data management, sensor data processing and many more are the application areas of CEP. Health domain itself is a multi-dimension domain such as hospital supply chain, OPD management, disease diagnostic, In-patient, out-patient management, and emergency care etc. In this paper, the main focus is to discuss the application areas of Complex Event Processing (CEP in health domain by using sensor device, such that how CEP manipulate health data set events coming from sensor devices such as blood pressure, heart rate, fall detection, sugar level, temperature or any other vital signs and how this systems respond to these events as quickly as possible. Different existing models and application using CEP are discussed and summarized according to different characteristics.

  3. 3D complex: a structural classification of protein complexes.

    Directory of Open Access Journals (Sweden)

    Emmanuel D Levy

    2006-11-01

    Full Text Available Most of the proteins in a cell assemble into complexes to carry out their function. It is therefore crucial to understand the physicochemical properties as well as the evolution of interactions between proteins. The Protein Data Bank represents an important source of information for such studies, because more than half of the structures are homo- or heteromeric protein complexes. Here we propose the first hierarchical classification of whole protein complexes of known 3-D structure, based on representing their fundamental structural features as a graph. This classification provides the first overview of all the complexes in the Protein Data Bank and allows nonredundant sets to be derived at different levels of detail. This reveals that between one-half and two-thirds of known structures are multimeric, depending on the level of redundancy accepted. We also analyse the structures in terms of the topological arrangement of their subunits and find that they form a small number of arrangements compared with all theoretically possible ones. This is because most complexes contain four subunits or less, and the large majority are homomeric. In addition, there is a strong tendency for symmetry in complexes, even for heteromeric complexes. Finally, through comparison of Biological Units in the Protein Data Bank with the Protein Quaternary Structure database, we identified many possible errors in quaternary structure assignments. Our classification, available as a database and Web server at http://www.3Dcomplex.org, will be a starting point for future work aimed at understanding the structure and evolution of protein complexes.

  4. The structure of complex Lie groups

    CERN Document Server

    Lee, Dong Hoon

    2001-01-01

    Complex Lie groups have often been used as auxiliaries in the study of real Lie groups in areas such as differential geometry and representation theory. To date, however, no book has fully explored and developed their structural aspects.The Structure of Complex Lie Groups addresses this need. Self-contained, it begins with general concepts introduced via an almost complex structure on a real Lie group. It then moves to the theory of representative functions of Lie groups- used as a primary tool in subsequent chapters-and discusses the extension problem of representations that is essential for studying the structure of complex Lie groups. This is followed by a discourse on complex analytic groups that carry the structure of affine algebraic groups compatible with their analytic group structure. The author then uses the results of his earlier discussions to determine the observability of subgroups of complex Lie groups.The differences between complex algebraic groups and complex Lie groups are sometimes subtle ...

  5. Cognitive and emotional reactions to daily events: the effects of self-esteem and self-complexity.

    Science.gov (United States)

    Campbell, J D; Chew, B; Scratchley, L S

    1991-09-01

    In this article we examine the effects of self-esteem and self-complexity on cognitive appraisals of daily events and emotional lability. Subjects (n = 67) participated in a 2-week diary study; each day they made five mood ratings, described the most positive and negative events of the day, and rated these two events on six appraisal measures. Neither self-esteem nor self-complexity was related to an extremity measure of mood variability. Both traits were negatively related to measures assessing the frequency of mood change, although the effect of self-complexity dissipated when self-esteem was taken into account. Self-esteem (but not self-complexity) was also related to event appraisals: Subjects with low self-esteem rated their daily events as less positive and as having more impact on their moods. Subjects with high self-esteem made more internal, stable, global attributions for positive events than for negative events, whereas subjects low in self-esteem made similar attributions for both types of events and viewed their negative events as being more personally important than did subjects high in self-esteem. Despite these self-esteem differences in subjects' views of their daily events, naive judges (n = 63) who read the event descriptions and role-played their appraisals of them generally did not distinguish between the events that had been experienced by low self-esteem versus high self-esteem diary subjects.

  6. Transcription initiation complex structures elucidate DNA opening.

    Science.gov (United States)

    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.

  7. ASPIE: A Framework for Active Sensing and Processing of Complex Events in the Internet of Manufacturing Things

    Directory of Open Access Journals (Sweden)

    Shaobo Li

    2018-03-01

    Full Text Available Rapid perception and processing of critical monitoring events are essential to ensure healthy operation of Internet of Manufacturing Things (IoMT-based manufacturing processes. In this paper, we proposed a framework (active sensing and processing architecture (ASPIE for active sensing and processing of critical events in IoMT-based manufacturing based on the characteristics of IoMT architecture as well as its perception model. A relation model of complex events in manufacturing processes, together with related operators and unified XML-based semantic definitions, are developed to effectively process the complex event big data. A template based processing method for complex events is further introduced to conduct complex event matching using the Apriori frequent item mining algorithm. To evaluate the proposed models and methods, we developed a software platform based on ASPIE for a local chili sauce manufacturing company, which demonstrated the feasibility and effectiveness of the proposed methods for active perception and processing of complex events in IoMT-based manufacturing.

  8. The analysis of a complex fire event using multispaceborne observations

    Directory of Open Access Journals (Sweden)

    Andrei Simona

    2018-01-01

    Full Text Available This study documents a complex fire event that occurred on October 2016, in Middle East belligerent area. Two fire outbreaks were detected by different spacecraft monitoring instruments on board of TERRA, CALIPSO and AURA Earth Observation missions. Link with local weather conditions was examined using ERA Interim Reanalysis and CAMS datasets. The detection of the event by multiple sensors enabled a detailed characterization of fires and the comparison with different observational data.

  9. The analysis of a complex fire event using multispaceborne observations

    Science.gov (United States)

    Andrei, Simona; Carstea, Emil; Marmureanu, Luminita; Ene, Dragos; Binietoglou, Ioannis; Nicolae, Doina; Konsta, Dimitra; Amiridis, Vassilis; Proestakis, Emmanouil

    2018-04-01

    This study documents a complex fire event that occurred on October 2016, in Middle East belligerent area. Two fire outbreaks were detected by different spacecraft monitoring instruments on board of TERRA, CALIPSO and AURA Earth Observation missions. Link with local weather conditions was examined using ERA Interim Reanalysis and CAMS datasets. The detection of the event by multiple sensors enabled a detailed characterization of fires and the comparison with different observational data.

  10. Structure-based characterization of multiprotein complexes.

    Science.gov (United States)

    Wiederstein, Markus; Gruber, Markus; Frank, Karl; Melo, Francisco; Sippl, Manfred J

    2014-07-08

    Multiprotein complexes govern virtually all cellular processes. Their 3D structures provide important clues to their biological roles, especially through structural correlations among protein molecules and complexes. The detection of such correlations generally requires comprehensive searches in databases of known protein structures by means of appropriate structure-matching techniques. Here, we present a high-speed structure search engine capable of instantly matching large protein oligomers against the complete and up-to-date database of biologically functional assemblies of protein molecules. We use this tool to reveal unseen structural correlations on the level of protein quaternary structure and demonstrate its general usefulness for efficiently exploring complex structural relationships among known protein assemblies. Copyright © 2014 The Authors. Published by Elsevier Inc. All rights reserved.

  11. Out-of-order event processing in kinetic data structures

    DEFF Research Database (Denmark)

    Abam, Mohammad; de Berg, Mark; Agrawal, Pankaj

    2011-01-01

    ’s for the maintenance of several fundamental structures such as kinetic sorting and kinetic tournament trees, which overcome the difficulty by employing a refined event scheduling and processing technique. We prove that the new event scheduling mechanism leads to a KDS that is correct except for finitely many short......We study the problem of designing kinetic data structures (KDS’s for short) when event times cannot be computed exactly and events may be processed in a wrong order. In traditional KDS’s this can lead to major inconsistencies from which the KDS cannot recover. We present more robust KDS...

  12. Complex Event Detection via Multi Source Video Attributes (Open Access)

    Science.gov (United States)

    2013-10-03

    Complex Event Detection via Multi-Source Video Attributes Zhigang Ma† Yi Yang‡ Zhongwen Xu‡§ Shuicheng Yan Nicu Sebe† Alexander G. Hauptmann...under its International Research Centre @ Singapore Fund- ing Initiative and administered by the IDM Programme Of- fice, and the Intelligence Advanced

  13. Improving the extraction of complex regulatory events from scientific text by using ontology-based inference.

    Science.gov (United States)

    Kim, Jung-Jae; Rebholz-Schuhmann, Dietrich

    2011-10-06

    The extraction of complex events from biomedical text is a challenging task and requires in-depth semantic analysis. Previous approaches associate lexical and syntactic resources with ontologies for the semantic analysis, but fall short in testing the benefits from the use of domain knowledge. We developed a system that deduces implicit events from explicitly expressed events by using inference rules that encode domain knowledge. We evaluated the system with the inference module on three tasks: First, when tested against a corpus with manually annotated events, the inference module of our system contributes 53.2% of correct extractions, but does not cause any incorrect results. Second, the system overall reproduces 33.1% of the transcription regulatory events contained in RegulonDB (up to 85.0% precision) and the inference module is required for 93.8% of the reproduced events. Third, we applied the system with minimum adaptations to the identification of cell activity regulation events, confirming that the inference improves the performance of the system also on this task. Our research shows that the inference based on domain knowledge plays a significant role in extracting complex events from text. This approach has great potential in recognizing the complex concepts of such biomedical ontologies as Gene Ontology in the literature.

  14. Improving the extraction of complex regulatory events from scientific text by using ontology-based inference

    Directory of Open Access Journals (Sweden)

    Kim Jung-jae

    2011-10-01

    Full Text Available Abstract Background The extraction of complex events from biomedical text is a challenging task and requires in-depth semantic analysis. Previous approaches associate lexical and syntactic resources with ontologies for the semantic analysis, but fall short in testing the benefits from the use of domain knowledge. Results We developed a system that deduces implicit events from explicitly expressed events by using inference rules that encode domain knowledge. We evaluated the system with the inference module on three tasks: First, when tested against a corpus with manually annotated events, the inference module of our system contributes 53.2% of correct extractions, but does not cause any incorrect results. Second, the system overall reproduces 33.1% of the transcription regulatory events contained in RegulonDB (up to 85.0% precision and the inference module is required for 93.8% of the reproduced events. Third, we applied the system with minimum adaptations to the identification of cell activity regulation events, confirming that the inference improves the performance of the system also on this task. Conclusions Our research shows that the inference based on domain knowledge plays a significant role in extracting complex events from text. This approach has great potential in recognizing the complex concepts of such biomedical ontologies as Gene Ontology in the literature.

  15. Discovering Event Structure in Continuous Narrative Perception and Memory.

    Science.gov (United States)

    Baldassano, Christopher; Chen, Janice; Zadbood, Asieh; Pillow, Jonathan W; Hasson, Uri; Norman, Kenneth A

    2017-08-02

    During realistic, continuous perception, humans automatically segment experiences into discrete events. Using a novel model of cortical event dynamics, we investigate how cortical structures generate event representations during narrative perception and how these events are stored to and retrieved from memory. Our data-driven approach allows us to detect event boundaries as shifts between stable patterns of brain activity without relying on stimulus annotations and reveals a nested hierarchy from short events in sensory regions to long events in high-order areas (including angular gyrus and posterior medial cortex), which represent abstract, multimodal situation models. High-order event boundaries are coupled to increases in hippocampal activity, which predict pattern reinstatement during later free recall. These areas also show evidence of anticipatory reinstatement as subjects listen to a familiar narrative. Based on these results, we propose that brain activity is naturally structured into nested events, which form the basis of long-term memory representations. Copyright © 2017 Elsevier Inc. All rights reserved.

  16. Performance Measurement of Complex Event Platforms

    Directory of Open Access Journals (Sweden)

    Eva Zámečníková

    2016-12-01

    Full Text Available The aim of this paper is to find and compare existing solutions of complex event processing platforms (CEP. CEP platforms generally serve for processing and/or predicting of high frequency data. We intend to use CEP platform for processing of complex time series and integrate a solution for newly proposed method of decision making. The decision making process will be described by formal grammar. As there are lots of CEP solutions we will take the following characteristics under consideration - the processing in real time, possibility of processing of high volume data from multiple sources, platform independence, platform allowing integration with user solution and open license. At first we will talk about existing CEP tools and their specific way of use in praxis. Then we will mention the design of method for formalization of business rules used for decision making. Afterwards, we focus on two platforms which seem to be the best fit for integration of our solution and we will list the main pros and cons of each approach. Next part is devoted to benchmark platforms for CEP. Final part is devoted to experimental measurements of platform with integrated method for decision support.

  17. PASBio: predicate-argument structures for event extraction in molecular biology

    Science.gov (United States)

    Wattarujeekrit, Tuangthong; Shah, Parantu K; Collier, Nigel

    2004-01-01

    Background The exploitation of information extraction (IE), a technology aiming to provide instances of structured representations from free-form text, has been rapidly growing within the molecular biology (MB) research community to keep track of the latest results reported in literature. IE systems have traditionally used shallow syntactic patterns for matching facts in sentences but such approaches appear inadequate to achieve high accuracy in MB event extraction due to complex sentence structure. A consensus in the IE community is emerging on the necessity for exploiting deeper knowledge structures such as through the relations between a verb and its arguments shown by predicate-argument structure (PAS). PAS is of interest as structures typically correspond to events of interest and their participating entities. For this to be realized within IE a key knowledge component is the definition of PAS frames. PAS frames for non-technical domains such as newswire are already being constructed in several projects such as PropBank, VerbNet, and FrameNet. Knowledge from PAS should enable more accurate applications in several areas where sentence understanding is required like machine translation and text summarization. In this article, we explore the need to adapt PAS for the MB domain and specify PAS frames to support IE, as well as outlining the major issues that require consideration in their construction. Results We introduce PASBio by extending a model based on PropBank to the MB domain. The hypothesis we explore is that PAS holds the key for understanding relationships describing the roles of genes and gene products in mediating their biological functions. We chose predicates describing gene expression, molecular interactions and signal transduction events with the aim of covering a number of research areas in MB. Analysis was performed on sentences containing a set of verbal predicates from MEDLINE and full text journals. Results confirm the necessity to analyze

  18. Topic structure affects semantic integration: evidence from event-related potentials.

    Science.gov (United States)

    Yang, Xiaohong; Chen, Xuhai; Chen, Shuang; Xu, Xiaoying; Yang, Yufang

    2013-01-01

    This study investigated whether semantic integration in discourse context could be influenced by topic structure using event-related brain potentials. Participants read discourses in which the last sentence contained a critical word that was either congruent or incongruent with the topic established in the first sentence. The intervening sentences between the first and the last sentence of the discourse either maintained or shifted the original topic. Results showed that incongruent words in topic-maintained discourses elicited an N400 effect that was broadly distributed over the scalp while those in topic-shifted discourses elicited an N400 effect that was lateralized to the right hemisphere and localized over central and posterior areas. Moreover, a late positivity effect was only elicited by incongruent words in topic-shifted discourses, but not in topic-maintained discourses. This suggests an important role for discourse structure in semantic integration, such that compared with topic-maintained discourses, the complexity of discourse structure in topic-shifted condition reduces the initial stage of semantic integration and enhances the later stage in which a mental representation is updated.

  19. Stressful life events and psychological dysfunction in complex regional pain syndrome type I

    NARCIS (Netherlands)

    Geertzen, JHB; de Bruijn-Kofman, AT; de Bruijn, HP; van de Wiel, HBM; Dijkstra, PU

    Objective: To determine to what extent stressful life events and psychological dysfunction play a role in the pathogenesis of Complex Regional Pain Syndrome type I (CRPS). Design: A comparative study between a CRPS group and a control group. Stressful life events and psychological dysfunction

  20. Superposed ruptile deformational events revealed by field and VOM structural analysis

    Science.gov (United States)

    Kumaira, Sissa; Guadagnin, Felipe; Keller Lautert, Maiara

    2017-04-01

    Virtual outcrop models (VOM) is becoming an important application in the analysis of geological structures due to the possibility of obtaining the geometry and in some cases kinematic aspects of analyzed structures in a tridimensional photorealistic space. These data are used to gain quantitative information on the deformational features which coupled with numeric models can assist in understands deformational processes. Old basement units commonly register superposed deformational events either ductile or ruptile along its evolution. The Porongos Belt, located at southern Brazil, have a complex deformational history registering at least five ductile and ruptile deformational events. In this study, we presents a structural analysis of a quarry in the Porongos Belt, coupling field and VOM structural information to understand process involved in the last two deformational events. Field information was acquired using traditional structural methods for analysis of ruptile structures, such as the descriptions, drawings, acquisition of orientation vectors and kinematic analysis. VOM was created from the image-based modeling method through photogrammetric data acquisition and orthorectification. Photogrammetric data acquisition was acquired using Sony a3500 camera and a total of 128 photographs were taken from ca. 10-20 m from the outcrop in different orientations. Thirty two control point coordinates were acquired using a combination of RTK dGPS surveying and total station work, providing a precision of few millimeters for x, y and z. Photographs were imported into the Photo Scan software to create a 3D dense point cloud from structure from-motion algorithm, which were triangulated and textured to generate the VOM. VOM was georreferenced (oriented and scaled) using the ground control points, and later analyzed in OpenPlot software to extract structural information. Data was imported in Wintensor software to obtain tensor orientations, and Move software to process and

  1. Influence of a Cyclic Events Configuration on a Elevated Temperature Structural Integrity

    International Nuclear Information System (INIS)

    Park, Chang-Gyu; Koo, Gyeong-Hoi; Lee, Jae-Han

    2008-01-01

    A nuclear power plant generally undergoes the various types of operating events for a plant life time. The cyclic events for a life time may bring about a structural failure such as fatigue damage. The structures of the LMR(Liquid Metal Reactor) operated in a elevated temperature environment are seriously affected by a thermal deformation and strain. Therefore, the thermal transient condition is a key factor for ensuring the structural integrity for the LMR reactor structures. Since it is not easy to consider the entire operating events at the preliminary or conceptual design stage, the LMR structural integrity is evaluated with representative duty cycle events. In this study, the influence of the elevated temperature structural integrity evaluation per the combination and sequence of the duty cycle events is investigated

  2. Prediction of Increasing Production Activities using Combination of Query Aggregation on Complex Events Processing and Neural Network

    Directory of Open Access Journals (Sweden)

    Achmad Arwan

    2016-07-01

    Full Text Available AbstrakProduksi, order, penjualan, dan pengiriman adalah serangkaian event yang saling terkait dalam industri manufaktur. Selanjutnya hasil dari event tersebut dicatat dalam event log. Complex Event Processing adalah metode yang digunakan untuk menganalisis apakah terdapat pola kombinasi peristiwa tertentu (peluang/ancaman yang terjadi pada sebuah sistem, sehingga dapat ditangani secara cepat dan tepat. Jaringan saraf tiruan adalah metode yang digunakan untuk mengklasifikasi data peningkatan proses produksi. Hasil pencatatan rangkaian proses yang menyebabkan peningkatan produksi digunakan sebagai data latih untuk mendapatkan fungsi aktivasi dari jaringan saraf tiruan. Penjumlahan hasil catatan event log dimasukkan ke input jaringan saraf tiruan untuk perhitungan nilai aktivasi. Ketika nilai aktivasi lebih dari batas yang ditentukan, maka sistem mengeluarkan sinyal untuk meningkatkan produksi, jika tidak, sistem tetap memantau kejadian. Hasil percobaan menunjukkan bahwa akurasi dari metode ini adalah 77% dari 39 rangkaian aliran event.Kata kunci: complex event processing, event, jaringan saraf tiruan, prediksi peningkatan produksi, proses. AbstractProductions, orders, sales, and shipments are series of interrelated events within manufacturing industry. Further these events were recorded in the event log. Complex event processing is a method that used to analyze whether there are patterns of combinations of certain events (opportunities / threats that occur in a system, so it can be addressed quickly and appropriately. Artificial neural network is a method that we used to classify production increase activities. The series of events that cause the increase of the production used as a dataset to train the weight of neural network which result activation value. An aggregate stream of events inserted into the neural network input to compute the value of activation. When the value is over a certain threshold (the activation value results

  3. Epigenetics and Shared Molecular Processes in the Regeneration of Complex Structures

    Directory of Open Access Journals (Sweden)

    Labib Rouhana

    2016-01-01

    Full Text Available The ability to regenerate complex structures is broadly represented in both plant and animal kingdoms. Although regenerative abilities vary significantly amongst metazoans, cumulative studies have identified cellular events that are broadly observed during regenerative events. For example, structural damage is recognized and wound healing initiated upon injury, which is followed by programmed cell death in the vicinity of damaged tissue and a burst in proliferation of progenitor cells. Sustained proliferation and localization of progenitor cells to site of injury give rise to an assembly of differentiating cells known as the regeneration blastema, which fosters the development of new tissue. Finally, preexisting tissue rearranges and integrates with newly differentiated cells to restore proportionality and function. While heterogeneity exists in the basic processes displayed during regenerative events in different species—most notably the cellular source contributing to formation of new tissue—activation of conserved molecular pathways is imperative for proper regulation of cells during regeneration. Perhaps the most fundamental of such molecular processes entails chromatin rearrangements, which prime large changes in gene expression required for differentiation and/or dedifferentiation of progenitor cells. This review provides an overview of known contributions to regenerative processes by noncoding RNAs and chromatin-modifying enzymes involved in epigenetic regulation.

  4. Complex band structure and electronic transmission eigenchannels

    DEFF Research Database (Denmark)

    Jensen, Anders; Strange, Mikkel; Smidstrup, Soren

    2017-01-01

    and complex band structure, in this case individual eigenchannel transmissions and different complex bands. We present calculations of decay constants for the two most conductive states as determined by complex band structure and standard DFT Landauer transport calculations for one semi-conductor and two...

  5. Compliance with Environmental Regulations through Complex Geo-Event Processing

    Directory of Open Access Journals (Sweden)

    Federico Herrera

    2017-11-01

    Full Text Available In a context of e-government, there are usually regulatory compliance requirements that support systems must monitor, control and enforce. These requirements may come from environmental laws and regulations that aim to protect the natural environment and mitigate the effects of pollution on human health and ecosystems. Monitoring compliance with these requirements involves processing a large volume of data from different sources, which is a major challenge. This volume is also increased with data coming from autonomous sensors (e.g. reporting carbon emission in protected areas and from citizens providing information (e.g. illegal dumping in a voluntary way. Complex Event Processing (CEP technologies allow processing large amount of event data and detecting patterns from them. However, they do not provide native support for the geographic dimension of events which is essential for monitoring requirements which apply to specific geographic areas. This paper proposes a geospatial extension for CEP that allows monitoring environmental requirements considering the geographic location of the processed data. We extend an existing platform-independent, model-driven approach for CEP adding the geographic location to events and specifying patterns using geographic operators. The use and technical feasibility of the proposal is shown through the development of a case study and the implementation of a prototype.

  6. Complexity of Curved Glass Structures

    Science.gov (United States)

    Kosić, T.; Svetel, I.; Cekić, Z.

    2017-11-01

    Despite the increasing number of research on the architectural structures of curvilinear forms and technological and practical improvement of the glass production observed over recent years, there is still a lack of comprehensive codes and standards, recommendations and experience data linked to real-life curved glass structures applications regarding design, manufacture, use, performance and economy. However, more and more complex buildings and structures with the large areas of glass envelope geometrically complex shape are built every year. The aim of the presented research is to collect data on the existing design philosophy on curved glass structure cases. The investigation includes a survey about how architects and engineers deal with different design aspects of curved glass structures with a special focus on the design and construction process, glass types and structural and fixing systems. The current paper gives a brief overview of the survey findings.

  7. Intelligent Transportation Control based on Proactive Complex Event Processing

    OpenAIRE

    Wang Yongheng; Geng Shaofeng; Li Qian

    2016-01-01

    Complex Event Processing (CEP) has become the key part of Internet of Things (IoT). Proactive CEP can predict future system states and execute some actions to avoid unwanted states which brings new hope to intelligent transportation control. In this paper, we propose a proactive CEP architecture and method for intelligent transportation control. Based on basic CEP technology and predictive analytic technology, a networked distributed Markov decision processes model with predicting states is p...

  8. Nitrosonium complexes of organic compounds. Structure and reactivity

    International Nuclear Information System (INIS)

    Borodkin, Gennady I; Shubin, Vyacheslav G

    2001-01-01

    Data on the structures and reactivities of nitrosonium complexes of organic compounds are systematised and generalised. The characteristic features of the electronic structure of the NO + cation are responsible for a wide structural variety of nitrosonium complexes. Reactions of nitrosonium complexes are described. The bibliography includes 172 references.

  9. Measuring Two-Event Structural Correlations on Graphs

    Science.gov (United States)

    2012-08-01

    2012 to 00-00-2012 4. TITLE AND SUBTITLE Measuring Two-Event Structural Correlations on Graphs 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ...by event simulation on the DBLP graph. Then we examine the efficiency and scala - bility of the framework with a Twitter network. The third part of...correlation pattern mining for large graphs. In Proc. of the 8th Workshop on Mining and Learning with Graphs, pages 119–126, 2010. [23] T. Smith. A

  10. Adverse Event extraction from Structured Product Labels using the Event-based Text-mining of Health Electronic Records (ETHER)system.

    Science.gov (United States)

    Pandey, Abhishek; Kreimeyer, Kory; Foster, Matthew; Botsis, Taxiarchis; Dang, Oanh; Ly, Thomas; Wang, Wei; Forshee, Richard

    2018-01-01

    Structured Product Labels follow an XML-based document markup standard approved by the Health Level Seven organization and adopted by the US Food and Drug Administration as a mechanism for exchanging medical products information. Their current organization makes their secondary use rather challenging. We used the Side Effect Resource database and DailyMed to generate a comparison dataset of 1159 Structured Product Labels. We processed the Adverse Reaction section of these Structured Product Labels with the Event-based Text-mining of Health Electronic Records system and evaluated its ability to extract and encode Adverse Event terms to Medical Dictionary for Regulatory Activities Preferred Terms. A small sample of 100 labels was then selected for further analysis. Of the 100 labels, Event-based Text-mining of Health Electronic Records achieved a precision and recall of 81 percent and 92 percent, respectively. This study demonstrated Event-based Text-mining of Health Electronic Record's ability to extract and encode Adverse Event terms from Structured Product Labels which may potentially support multiple pharmacoepidemiological tasks.

  11. High-Resolution Structural Monitoring of Ionospheric Absorption Events

    Science.gov (United States)

    2013-07-01

    7 riometry. Incorporation of an outrigger site, to enable treatment of the unknown structure of the celestial background and the effects of...riometry. Incorporation of an outrigger site, to enable treatment of the unknown structure of the celestial background and the effects of confusion...event captured with this system . Note that, even at this fairly coarse resolution, there is discrete structure that changes in position and strength

  12. Structural insights into the p97-Ufd1-Npl4 complex

    Science.gov (United States)

    Pye, Valerie E.; Beuron, Fabienne; Keetch, Catherine A.; McKeown, Ciaran; Robinson, Carol V.; Meyer, Hemmo H.; Zhang, Xiaodong; Freemont, Paul S.

    2007-01-01

    p97/VCP (Cdc48 in yeast) is an essential and abundant member of the AAA+ family of ATPases and is involved in a number of diverse cellular pathways through interactions with different adaptor proteins. The two most characterized adaptors for p97 are p47 and the Ufd1 (ubiquitin fusion degradation 1)-Npl4 (nuclear protein localization 4) complex. p47 directs p97 to membrane fusion events and has been shown to be involved in protein degradation. The Ufd1-Npl4 complex directs p97 to an essential role in endoplasmic reticulum-associated degradation and an important role in mitotic spindle disassembly postmitosis. Here we describe the structural features of the Ufd1-Npl4 complex and its interaction with p97 with the aid of EM and other biophysical techniques. The Ufd1-Npl4 heterodimer has an elongated bilobed structure that is ≈80 × 30 Å in dimension. One Ufd1-Npl4 heterodimer is shown to interact with one p97 hexamer to form the p97-Ufd1-Npl4 complex. The Ufd1-Npl4 heterodimer emanates from one region on the periphery of the N-D1 plane of the p97 hexamer. Intriguingly, the p97-p47 and the p97-Ufd1-Npl4 complexes are significantly different in stoichiometry, symmetry, and quaternary arrangement, reflecting their specific actions and their ability to interact with additional cofactors that cooperate with p97 in diverse cellular pathways. PMID:17202270

  13. The Associative Structure of Memory for Multi-Element Events

    Science.gov (United States)

    2013-01-01

    The hippocampus is thought to be an associative memory “convergence zone,” binding together the multimodal elements of an experienced event into a single engram. This predicts a degree of dependency between the retrieval of the different elements comprising an event. We present data from a series of studies designed to address this prediction. Participants vividly imagined a series of person–location–object events, and memory for these events was assessed across multiple trials of cued retrieval. Consistent with the prediction, a significant level of dependency was found between the retrieval of different elements from the same event. Furthermore, the level of dependency was sensitive both to retrieval task, with higher dependency during cued recall than cued recognition, and to subjective confidence. We propose a simple model, in which events are stored as multiple pairwise associations between individual event elements, and dependency is captured by a common factor that varies across events. This factor may relate to between-events modulation of the strength of encoding, or to a process of within-event “pattern completion” at retrieval. The model predicts the quantitative pattern of dependency in the data when changes in the level of guessing with retrieval task and confidence are taken into account. Thus, we find direct behavioral support for the idea that memory for complex multimodal events depends on the pairwise associations of their constituent elements and that retrieval of the various elements corresponding to the same event reflects a common factor that varies from event to event. PMID:23915127

  14. Synthesis and structure of cerium nitrosocarbonylcyanmethanid complex

    International Nuclear Information System (INIS)

    Gerasimenko, H.; Scopenko, V.V.; Kapshuk, A.A.

    1998-01-01

    Full text: The complex compound [CeL 4 Dy 2 ]Na*2Ac (where L- nitrosocarbonylcyanmethanid, Dy -- dipyridile, Ac - acetone) were synthesised by interaction of cerium chloride and sodium nitrosocarbonylcyanmethanid from acetone solution. After two hours of mixing the dipyridil solution in acetone was added for complex stabilization. After filtration solution was put to desiccator for crystallisation. The complex was studied using IR- and UV-spectroscopy. The structure of the complex was determined using X-ray structure analysis. It was found that the structure of the complex belongs to orthorhombic Pna2(1) syngony with the unit cell parameters 17.010, 16.280 and 16.340Angstroms, respectively. It was found that cerium in the compound was eight co-ordinated. Four nitroso ligands were co-ordinated by bidentate bridge method and two dipyridiles by bidentate-cycle method

  15. Local likelihood estimation of complex tail dependence structures in high dimensions, applied to US precipitation extremes

    KAUST Repository

    Camilo, Daniela Castro

    2017-10-02

    In order to model the complex non-stationary dependence structure of precipitation extremes over the entire contiguous U.S., we propose a flexible local approach based on factor copula models. Our sub-asymptotic spatial modeling framework yields non-trivial tail dependence structures, with a weakening dependence strength as events become more extreme, a feature commonly observed with precipitation data but not accounted for in classical asymptotic extreme-value models. To estimate the local extremal behavior, we fit the proposed model in small regional neighborhoods to high threshold exceedances, under the assumption of local stationarity. This allows us to gain in flexibility, while making inference for such a large and complex dataset feasible. Adopting a local censored likelihood approach, inference is made on a fine spatial grid, and local estimation is performed taking advantage of distributed computing resources and of the embarrassingly parallel nature of this estimation procedure. The local model is efficiently fitted at all grid points, and uncertainty is measured using a block bootstrap procedure. An extensive simulation study shows that our approach is able to adequately capture complex, non-stationary dependencies, while our study of U.S. winter precipitation data reveals interesting differences in local tail structures over space, which has important implications on regional risk assessment of extreme precipitation events. A comparison between past and current data suggests that extremes in certain areas might be slightly wider in extent nowadays than during the first half of the twentieth century.

  16. Local likelihood estimation of complex tail dependence structures in high dimensions, applied to US precipitation extremes

    KAUST Repository

    Camilo, Daniela Castro; Huser, Raphaë l

    2017-01-01

    In order to model the complex non-stationary dependence structure of precipitation extremes over the entire contiguous U.S., we propose a flexible local approach based on factor copula models. Our sub-asymptotic spatial modeling framework yields non-trivial tail dependence structures, with a weakening dependence strength as events become more extreme, a feature commonly observed with precipitation data but not accounted for in classical asymptotic extreme-value models. To estimate the local extremal behavior, we fit the proposed model in small regional neighborhoods to high threshold exceedances, under the assumption of local stationarity. This allows us to gain in flexibility, while making inference for such a large and complex dataset feasible. Adopting a local censored likelihood approach, inference is made on a fine spatial grid, and local estimation is performed taking advantage of distributed computing resources and of the embarrassingly parallel nature of this estimation procedure. The local model is efficiently fitted at all grid points, and uncertainty is measured using a block bootstrap procedure. An extensive simulation study shows that our approach is able to adequately capture complex, non-stationary dependencies, while our study of U.S. winter precipitation data reveals interesting differences in local tail structures over space, which has important implications on regional risk assessment of extreme precipitation events. A comparison between past and current data suggests that extremes in certain areas might be slightly wider in extent nowadays than during the first half of the twentieth century.

  17. Event-triggered synchronization for reaction-diffusion complex networks via random sampling

    Science.gov (United States)

    Dong, Tao; Wang, Aijuan; Zhu, Huiyun; Liao, Xiaofeng

    2018-04-01

    In this paper, the synchronization problem of the reaction-diffusion complex networks (RDCNs) with Dirichlet boundary conditions is considered, where the data is sampled randomly. An event-triggered controller based on the sampled data is proposed, which can reduce the number of controller and the communication load. Under this strategy, the synchronization problem of the diffusion complex network is equivalently converted to the stability of a of reaction-diffusion complex dynamical systems with time delay. By using the matrix inequality technique and Lyapunov method, the synchronization conditions of the RDCNs are derived, which are dependent on the diffusion term. Moreover, it is found the proposed control strategy can get rid of the Zeno behavior naturally. Finally, a numerical example is given to verify the obtained results.

  18. Single ICMEs and Complex Transient Structures in the Solar Wind in 2010 - 2011

    Science.gov (United States)

    Rodkin, D.; Slemzin, V.; Zhukov, A. N.; Goryaev, F.; Shugay, Y.; Veselovsky, I.

    2018-05-01

    We analyze the statistics, solar sources, and properties of interplanetary coronal mass ejections (ICMEs) in the solar wind. The total number of coronal mass ejections (CMEs) registered in the Coordinated Data Analysis Workshops catalog (CDAW) during the first eight years of Cycle 24 was 61% larger than in the same period of Cycle 23, but the number of X-ray flares registered by the Geostationary Operational Environmental Satellite (GOES) was 20 % smaller because the solar activity was lower. The total number of ICMEs in the given period of Cycle 24 in the Richardson and Cane list was 29% smaller than in Cycle 23, which may be explained by a noticeable number of non-classified ICME-like events in the beginning of Cycle 24. For the period January 2010 - August 2011, we identify solar sources of the ICMEs that are included in the Richardson and Cane list. The solar sources of ICME were determined from coronagraph observations of the Earth-directed CMEs, supplemented by modeling of their propagation in the heliosphere using kinematic models (a ballistic and drag-based model). A detailed analysis of the ICME solar sources in the period under study showed that in 11 cases out of 23 (48%), the observed ICME could be associated with two or more sources. For multiple-source events, the resulting solar wind disturbances can be described as complex (merged) structures that are caused by stream interactions, with properties depending on the type of the participating streams. As a reliable marker to identify interacting streams and their sources, we used the plasma ion composition because it freezes in the low corona and remains unchanged in the heliosphere. According to the ion composition signatures, we classify these cases into three types: complex ejecta originating from weak and strong CME-CME interactions, as well as merged interaction regions (MIRs) originating from the CME high-speed stream (HSS) interactions. We describe temporal profiles of the ion composition for

  19. Supramolecular structure of glibenclamide and β-cyclodextrins complexes.

    Science.gov (United States)

    Lucio, David; Irache, Juan Manuel; Font, María; Martínez-Ohárriz, María Cristina

    2017-09-15

    Glibenclamide is an antidiabetic drug showing low bioavailability as consequence of its low solubility. To solve this drawback, the interaction with cyclodextrins has been proposed. The formation of GB-βCDs inclusion complexes was carried out using different methods, βCD derivatives and drug-to-cyclodextrin ratios. The structures of the corresponding complexes have been studied by molecular modelling, X-ray diffraction and differential thermal analysis. The dissolution behavior of inclusion complexes has been compared to that of pure GB. Dimeric inclusion complexes were obtained with different CD disposals, head-to-head for βCD and head-to-tail for HPβCD and RMβCD. Amorphous inclusion complexes were obtained by employing methods of freeze-drying or coevaporation in ammonia-water. However, crystalline structures were formed by kneading and coevaporation in ethanol/water in the case of GB-βCD complexes. The arrangement of these structures depended on the GB:βCD ratio, yielding cage type structures for 1:3 and 1:5 ratios and channel-type structures for higher GB contents. The amount of GB released and its dissolution rate was considerably increased by the use of amorphous inclusion complexes; whereas, slower GB release rates were found from crystalline inclusion complexes formed by kneading or coevaporation in ethanol/water. In addition, it was found that the porous structure strongly conditioned the GB dissolution rate from crystalline products. Copyright © 2017 Elsevier B.V. All rights reserved.

  20. Events and mega events: leisure and business in tourism

    Directory of Open Access Journals (Sweden)

    Ricardo Alexandre Paiva

    2015-12-01

    Full Text Available The promotion of events and mega events mobilizes at the same time, in a concatenated way or not, leisure and business practices, which are captured by the tourism industry as a stimulus for the reproduction of capitalism, by the amount of other activities which raise (primary, secondary and tertiary , placing the architecture and the city as protagonists in contemporary urban development. In this sense, the article analyzes the articulation of events and mega events to the provision of architecture and urban infrastructure, as well as the construction of the tourist image of the places, motivated by leisure and business activities. The methodological procedures have theoretical and exploratory character and have multidisciplinary intentions. This will be discussed, in a historical perspective, the concepts of leisure and business activities that raise as moving or traveling; next it will be delimited similarities and differences between tourism events and business tourism, entering after the analysis of the distinctions between events and mega events, highlighting the complexity and the role of mega-events as a major symptom of globalization; finally it will be presented the spatial scale developments in architecture and the city in the realization of (mega events, as well as its impact on the city's image. As a synthesis, it is important to notice that spatial developments business tourism, events and mega events are manifested in various scales and with different levels of complexity, revealing the strengths and / or weaknesses of the places. The urban planning, architecture and urbanism are important objects of knowledge and spatial intervention to ensure infrastructure and urban and architectural structures appropriate for events, which should be sensitive to the demands of tourists and host communities.

  1. Robustness and structure of complex networks

    Science.gov (United States)

    Shao, Shuai

    This dissertation covers the two major parts of my PhD research on statistical physics and complex networks: i) modeling a new type of attack -- localized attack, and investigating robustness of complex networks under this type of attack; ii) discovering the clustering structure in complex networks and its influence on the robustness of coupled networks. Complex networks appear in every aspect of our daily life and are widely studied in Physics, Mathematics, Biology, and Computer Science. One important property of complex networks is their robustness under attacks, which depends crucially on the nature of attacks and the structure of the networks themselves. Previous studies have focused on two types of attack: random attack and targeted attack, which, however, are insufficient to describe many real-world damages. Here we propose a new type of attack -- localized attack, and study the robustness of complex networks under this type of attack, both analytically and via simulation. On the other hand, we also study the clustering structure in the network, and its influence on the robustness of a complex network system. In the first part, we propose a theoretical framework to study the robustness of complex networks under localized attack based on percolation theory and generating function method. We investigate the percolation properties, including the critical threshold of the phase transition pc and the size of the giant component Pinfinity. We compare localized attack with random attack and find that while random regular (RR) networks are more robust against localized attack, Erdoḧs-Renyi (ER) networks are equally robust under both types of attacks. As for scale-free (SF) networks, their robustness depends crucially on the degree exponent lambda. The simulation results show perfect agreement with theoretical predictions. We also test our model on two real-world networks: a peer-to-peer computer network and an airline network, and find that the real-world networks

  2. Modern structure of marketing communications complex

    Directory of Open Access Journals (Sweden)

    Hrebenyukova Elena

    2015-08-01

    Full Text Available The article presents the results of the desk research, in which the current structure of the marketing communications complex was analyzed. According to the results of the content analysis of scientific and educational literature in marketing it was proved that there is a certain structural asymmetry in today's complex of marketing communication: the rejection of impersonal tools and actualization of those which make possible personalized communication with the consumer.

  3. Complex structures in the Nash-Moser category

    DEFF Research Database (Denmark)

    Gravesen, Jens

    1989-01-01

    Working in the Nash-Moser category, it is shown that the harmonic and holomorphic differentials and the Weierstrass points on a closed Riemann surface depend smoothly on the complex structure. It is also shown that the space of complex structures on any compact surface forms a principal bundle over...

  4. Complex photonic structures

    International Nuclear Information System (INIS)

    Wiersma, D.S.

    2013-01-01

    We discuss in detail the optical properties of complex photonic structures, in particular those with a dominating disorder component. We will focus on their general transport properties, as well as on their use as light sources (random lasers). The basis for the theory of multiple light scattering in random systems will be explained as a tutorial introduction to the topic, including the explicit calculation of the effect of coherent backscattering. We will discuss various structures that go beyond regular disordered ones, in particular Levy glasses, liquid crystals, and quasicrystals, and show examples of their optical properties both from a conceptual and practical point of view.

  5. Structural and Topology Optimization of Complex Civil Engineering Structures

    DEFF Research Database (Denmark)

    Hald, Frederik; Kirkegaard, Poul Henning; Andersen, Lars Vabbersgaard

    2013-01-01

    This paper shows the use of topology optimization for finding an optimized form for civil engineering structures. Today topology optimization and shape optimization have been integrated in several commercial finite element codes. Here, the topology of two complex civil engineering structures...

  6. Data-assisted reduced-order modeling of extreme events in complex dynamical systems.

    Science.gov (United States)

    Wan, Zhong Yi; Vlachas, Pantelis; Koumoutsakos, Petros; Sapsis, Themistoklis

    2018-01-01

    The prediction of extreme events, from avalanches and droughts to tsunamis and epidemics, depends on the formulation and analysis of relevant, complex dynamical systems. Such dynamical systems are characterized by high intrinsic dimensionality with extreme events having the form of rare transitions that are several standard deviations away from the mean. Such systems are not amenable to classical order-reduction methods through projection of the governing equations due to the large intrinsic dimensionality of the underlying attractor as well as the complexity of the transient events. Alternatively, data-driven techniques aim to quantify the dynamics of specific, critical modes by utilizing data-streams and by expanding the dimensionality of the reduced-order model using delayed coordinates. In turn, these methods have major limitations in regions of the phase space with sparse data, which is the case for extreme events. In this work, we develop a novel hybrid framework that complements an imperfect reduced order model, with data-streams that are integrated though a recurrent neural network (RNN) architecture. The reduced order model has the form of projected equations into a low-dimensional subspace that still contains important dynamical information about the system and it is expanded by a long short-term memory (LSTM) regularization. The LSTM-RNN is trained by analyzing the mismatch between the imperfect model and the data-streams, projected to the reduced-order space. The data-driven model assists the imperfect model in regions where data is available, while for locations where data is sparse the imperfect model still provides a baseline for the prediction of the system state. We assess the developed framework on two challenging prototype systems exhibiting extreme events. We show that the blended approach has improved performance compared with methods that use either data streams or the imperfect model alone. Notably the improvement is more significant in

  7. Data-assisted reduced-order modeling of extreme events in complex dynamical systems.

    Directory of Open Access Journals (Sweden)

    Zhong Yi Wan

    Full Text Available The prediction of extreme events, from avalanches and droughts to tsunamis and epidemics, depends on the formulation and analysis of relevant, complex dynamical systems. Such dynamical systems are characterized by high intrinsic dimensionality with extreme events having the form of rare transitions that are several standard deviations away from the mean. Such systems are not amenable to classical order-reduction methods through projection of the governing equations due to the large intrinsic dimensionality of the underlying attractor as well as the complexity of the transient events. Alternatively, data-driven techniques aim to quantify the dynamics of specific, critical modes by utilizing data-streams and by expanding the dimensionality of the reduced-order model using delayed coordinates. In turn, these methods have major limitations in regions of the phase space with sparse data, which is the case for extreme events. In this work, we develop a novel hybrid framework that complements an imperfect reduced order model, with data-streams that are integrated though a recurrent neural network (RNN architecture. The reduced order model has the form of projected equations into a low-dimensional subspace that still contains important dynamical information about the system and it is expanded by a long short-term memory (LSTM regularization. The LSTM-RNN is trained by analyzing the mismatch between the imperfect model and the data-streams, projected to the reduced-order space. The data-driven model assists the imperfect model in regions where data is available, while for locations where data is sparse the imperfect model still provides a baseline for the prediction of the system state. We assess the developed framework on two challenging prototype systems exhibiting extreme events. We show that the blended approach has improved performance compared with methods that use either data streams or the imperfect model alone. Notably the improvement is more

  8. Structural studies of P-type ATPase–ligand complexes using an X-ray free-electron laser

    Directory of Open Access Journals (Sweden)

    Maike Bublitz

    2015-07-01

    Full Text Available Membrane proteins are key players in biological systems, mediating signalling events and the specific transport of e.g. ions and metabolites. Consequently, membrane proteins are targeted by a large number of currently approved drugs. Understanding their functions and molecular mechanisms is greatly dependent on structural information, not least on complexes with functionally or medically important ligands. Structure determination, however, is hampered by the difficulty of obtaining well diffracting, macroscopic crystals. Here, the feasibility of X-ray free-electron-laser-based serial femtosecond crystallography (SFX for the structure determination of membrane protein–ligand complexes using microcrystals of various native-source and recombinant P-type ATPase complexes is demonstrated. The data reveal the binding sites of a variety of ligands, including lipids and inhibitors such as the hallmark P-type ATPase inhibitor orthovanadate. By analyzing the resolution dependence of ligand densities and overall model qualities, SFX data quality metrics as well as suitable refinement procedures are discussed. Even at relatively low resolution and multiplicity, the identification of ligands can be demonstrated. This makes SFX a useful tool for ligand screening and thus for unravelling the molecular mechanisms of biologically active proteins.

  9. Structural studies of P-type ATPase–ligand complexes using an X-ray free-electron laser

    Energy Technology Data Exchange (ETDEWEB)

    Bublitz, Maike; Nass, Karol; Drachmann, Nikolaj D.; Markvardsen, Anders J.; Gutmann, Matthias J.; Barends, Thomas R. M.; Mattle, Daniel; Shoeman, Robert L.; Doak, R. Bruce; Boutet, Sébastien; Messerschmidt, Marc; Seibert, Marvin M.; Williams, Garth J.; Foucar, Lutz; Reinhard, Linda; Sitsel, Oleg; Gregersen, Jonas L.; Clausen, Johannes D.; Boesen, Thomas; Gotfryd, Kamil; Wang, Kai-Tuo; Olesen, Claus; Møller, Jesper V.; Nissen, Poul; Schlichting, Ilme

    2015-06-11

    Membrane proteins are key players in biological systems, mediating signalling events and the specific transport ofe.g.ions and metabolites. Consequently, membrane proteins are targeted by a large number of currently approved drugs. Understanding their functions and molecular mechanisms is greatly dependent on structural information, not least on complexes with functionally or medically important ligands. Structure determination, however, is hampered by the difficulty of obtaining well diffracting, macroscopic crystals. Here, the feasibility of X-ray free-electron-laser-based serial femtosecond crystallography (SFX) for the structure determination of membrane protein–ligand complexes using microcrystals of various native-source and recombinant P-type ATPase complexes is demonstrated. The data reveal the binding sites of a variety of ligands, including lipids and inhibitors such as the hallmark P-type ATPase inhibitor orthovanadate. By analyzing the resolution dependence of ligand densities and overall model qualities, SFX data quality metrics as well as suitable refinement procedures are discussed. Even at relatively low resolution and multiplicity, the identification of ligands can be demonstrated. This makes SFX a useful tool for ligand screening and thus for unravelling the molecular mechanisms of biologically active proteins.

  10. Structure of Complex Verb Forms in Meiteilon

    Directory of Open Access Journals (Sweden)

    Lourembam Surjit Singh

    2016-12-01

    Full Text Available This piece of work proposes to descriptively investigate the structures of complex verbs in Meiteilon. The categorization of such verbs is based on the nature of semantic and syntactic functions of a lexeme or verbal lexeme. A lexeme or verbal lexeme in Meiteilon may have multifunctional properties in the nature of occurrence. Such lexical items can be co-occurred together in a phrase as single functional word. Specifically, in the co-occurrences of two lexical items, the first component of lexical items has different semantic and syntactic functions in comparison to semantic and syntactic functions of the second component of lexical items. Such co-occurrences of two lexical items are the forms of complex verb that are covered with the term complex predicate in this work. The investigation in constructing complex predicate is thoroughly presenting in this work. Keywords: Structures, complex verb, conjunct verb, compound verb, complex predicate

  11. A structurally characterized organometallic plutonium(IV) complex

    Energy Technology Data Exchange (ETDEWEB)

    Apostolidis, Christos; Walter, Olaf [European Commission, Joint Research Centre, Directorate G - Nuclear Safety and Security, Karlsruhe (Germany); Vogt, Jochen; Liebing, Phil; Edelmann, Frank T. [Chemisches Institut, Otto-von-Guericke-Universitaet Magdeburg (Germany); Maron, Laurent [Laboratoire de Physique et Chimie des Nanoobjets (LPCNO), Universite de Toulouse/INSA/CNRS (UMR5215), Toulouse (France)

    2017-04-24

    The blood-red plutonocene complex Pu(1,3-COT'')(1,4-COT'') (4; COT''=η{sup 8}-bis(trimethylsilyl)cyclooctatetraenyl) has been synthesized by oxidation of the anionic sandwich complex Li[Pu(1,4-COT''){sub 2}] (3) with anhydrous cobalt(II) chloride. The first crystal structure determination of an organoplutonium(IV) complex revealed an asymmetric sandwich structure for 4 where one COT'' ring is 1,3-substituted while the other retains the original 1,4-substitution pattern. The electronic structure of 4 has been elucidated by a computational study, revealing a probable cause for the unexpected silyl group migration. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Choosing the Best Enzyme Complex Structure Made Easy.

    Science.gov (United States)

    Das, Sayoni; Orengo, Christine

    2018-04-03

    In this issue of Structure, Tyzack et al. (2018) present a study of enzyme-ligand complexes in the PDB and show that the molecular similarity of bound and cognate ligands can be used to choose the most biologically appropriate complex structure for analysis when multiple structures are available. Copyright © 2018 Elsevier Ltd. All rights reserved.

  13. Learning Latent Structure in Complex Networks

    DEFF Research Database (Denmark)

    Mørup, Morten; Hansen, Lars Kai

    such as the Modularity, it has recently been shown that latent structure in complex networks is learnable by Bayesian generative link distribution models (Airoldi et al., 2008, Hofman and Wiggins, 2008). In this paper we propose a new generative model that allows representation of latent community structure......Latent structure in complex networks, e.g., in the form of community structure, can help understand network dynamics, identify heterogeneities in network properties, and predict ‘missing’ links. While most community detection algorithms are based on optimizing heuristic clustering objectives...... as in the previous Bayesian approaches and in addition allows learning of node specific link properties similar to that in the modularity objective. We employ a new relaxation method for efficient inference in these generative models that allows us to learn the behavior of very large networks. We compare the link...

  14. Solution structure of the luzopeptin-DNA complex

    International Nuclear Information System (INIS)

    Zhang, Xiaolu; Patel, D.J.

    1991-01-01

    The luzopeptin-d(C-A-T-G) complex (1 drug/duplex) has been generated in aqueous solution and its structure characterized by a combined application of two-dimensional NMR experiments and molecular dynamics calculations. Once equivalent of luzopeptin binds to the self-complementary tetranucleotide duplex with the 2-fold symmetry of the antitumor agent and the DNA oligomer retained on complex formation. The authors have assigned the exchangeable and nonexchangeable proton resonances of luzopeptin and the d(C-A-T-G) duplex in the complex and identified the intermolecular proton-proton NOEs that define the alignment of the antitumor agent at its binding site in duplex DNA. The analysis was greatly aided by a large number of intermolecular NOEs involving exchangeable protons on both the luzopeptin and the DNA in the complex. The formation of cis peptide bonds for luzopeptin in the complex results in an increased separation of the long sides of the rectangular cyclic depsipeptide backbone and reorients in the glycine amide proton so that it can form an intermolecular hydrogen bond with the 2-carbonyl of T3 in the complex. This observation explains, in part, the requirement for Watson-Crick A·T pairs to be sandwiched between the quinolines at the bisintercalation site in the luzopeptin-DNA complex. The NMR studies on the luzopeptin-d(C-A-T-G) complex unequivocally establish that antitumor agents can undergo conformational transitions on complex formation with DNA, and it is the conformation of the drug in the complex that should serve as the starting point for drug design studies. The above structural details on the solution structure of the luzopeptin-DNA complex also explain the sequence selectivity of luzopeptin for bisintercalation at d(C-A)·d(T-G) steps in the d(C-A-T-G) duplex in solution

  15. Coherent structures in a supersonic complex nozzle

    Science.gov (United States)

    Magstadt, Andrew; Berry, Matthew; Glauser, Mark

    2016-11-01

    The jet flow from a complex supersonic nozzle is studied through experimental measurements. The nozzle's geometry is motivated by future engine designs for high-performance civilian and military aircraft. This rectangular jet has a single plane of symmetry, an additional shear layer (referred to as a wall jet), and an aft deck representative of airframe integration. The core flow operates at a Mach number of Mj , c = 1 . 6 , and the wall jet is choked (Mj , w = 1 . 0). This high Reynolds number jet flow is comprised of intense turbulence levels, an intricate shock structure, shear and boundary layers, and powerful corner vortices. In the present study, stereo PIV measurements are simultaneously sampled with high-speed pressure measurements, which are embedded in the aft deck, and far-field acoustics in the anechoic chamber at Syracuse University. Time-resolved schlieren measurements have indicated the existence of strong flow events at high frequencies, at a Strouhal number of St = 3 . 4 . These appear to result from von Kàrmàn vortex shedding within the nozzle and pervade the entire flow and acoustic domain. Proper orthogonal decomposition is applied on the current data to identify coherent structures in the jet and study the influence of this vortex street. AFOSR Turbulence and Transition Program (Grant No. FA9550-15-1-0435) with program managers Dr. I. Leyva and Dr. R. Ponnappan.

  16. Alpha complexes in protein structure prediction

    DEFF Research Database (Denmark)

    Winter, Pawel; Fonseca, Rasmus

    2015-01-01

    Reducing the computational effort and increasing the accuracy of potential energy functions is of utmost importance in modeling biological systems, for instance in protein structure prediction, docking or design. Evaluating interactions between nonbonded atoms is the bottleneck of such computations......-complexes from scratch for every configuration encountered during the search for the native structure would make this approach hopelessly slow. However, it is argued that kinetic a-complexes can be used to reduce the computational effort of determining the potential energy when "moving" from one configuration...... to a neighboring one. As a consequence, relatively expensive (initial) construction of an a-complex is expected to be compensated by subsequent fast kinetic updates during the search process. Computational results presented in this paper are limited. However, they suggest that the applicability of a...

  17. Relationships between structural complexity, coral traits, and reef fish assemblages

    Science.gov (United States)

    Darling, Emily S.; Graham, Nicholas A. J.; Januchowski-Hartley, Fraser A.; Nash, Kirsty L.; Pratchett, Morgan S.; Wilson, Shaun K.

    2017-06-01

    With the ongoing loss of coral cover and the associated flattening of reef architecture, understanding the links between coral habitat and reef fishes is of critical importance. Here, we investigate whether considering coral traits and functional diversity provides new insights into the relationship between structural complexity and reef fish communities, and whether coral traits and community composition can predict structural complexity. Across 157 sites in Seychelles, Maldives, the Chagos Archipelago, and Australia's Great Barrier Reef, we find that structural complexity and reef zone are the strongest and most consistent predictors of reef fish abundance, biomass, species richness, and trophic structure. However, coral traits, diversity, and life histories provided additional predictive power for models of reef fish assemblages, and were key drivers of structural complexity. Our findings highlight that reef complexity relies on living corals—with different traits and life histories—continuing to build carbonate skeletons, and that these nuanced relationships between coral assemblages and habitat complexity can affect the structure of reef fish assemblages. Seascape-level estimates of structural complexity are rapid and cost effective with important implications for the structure and function of fish assemblages, and should be incorporated into monitoring programs.

  18. QCD effects on the event structure in leptoproduction

    International Nuclear Information System (INIS)

    Bengtsson, M.; Sjoestrand, T.

    1988-01-01

    Perturbative QCD corrections to leptoproduction events can be introduced either in the form of matrix elements or of parton showers. Each of these approaches has its advantages and disadvantages, making a comparison of the two interesting. At present energies, both methods can be made to agree reasonably well with data, whereas differences appear at higher energies. The influence of these QCD effects on the expected event structure at ep colliders, HERA in particular, is investigated in detail. This includes multiplicity and momentum distributions transverse momentum flow and correlations, as well as jet properties. (orig.)

  19. The complex band structure for armchair graphene nanoribbons

    International Nuclear Information System (INIS)

    Zhang Liu-Jun; Xia Tong-Sheng

    2010-01-01

    Using a tight binding transfer matrix method, we calculate the complex band structure of armchair graphene nanoribbons. The real part of the complex band structure calculated by the transfer matrix method fits well with the bulk band structure calculated by a Hermitian matrix. The complex band structure gives extra information on carrier's decay behaviour. The imaginary loop connects the conduction and valence band, and can profoundly affect the characteristics of nanoscale electronic device made with graphene nanoribbons. In this work, the complex band structure calculation includes not only the first nearest neighbour interaction, but also the effects of edge bond relaxation and the third nearest neighbour interaction. The band gap is classified into three classes. Due to the edge bond relaxation and the third nearest neighbour interaction term, it opens a band gap for N = 3M − 1. The band gap is almost unchanged for N = 3M + 1, but decreased for N = 3M. The maximum imaginary wave vector length provides additional information about the electrical characteristics of graphene nanoribbons, and is also classified into three classes

  20. Intelligent Transportation Control based on Proactive Complex Event Processing

    Directory of Open Access Journals (Sweden)

    Wang Yongheng

    2016-01-01

    Full Text Available Complex Event Processing (CEP has become the key part of Internet of Things (IoT. Proactive CEP can predict future system states and execute some actions to avoid unwanted states which brings new hope to intelligent transportation control. In this paper, we propose a proactive CEP architecture and method for intelligent transportation control. Based on basic CEP technology and predictive analytic technology, a networked distributed Markov decision processes model with predicting states is proposed as sequential decision model. A Q-learning method is proposed for this model. The experimental evaluations show that this method works well when used to control congestion in in intelligent transportation systems.

  1. Complex analyses on clinical information systems using restricted natural language querying to resolve time-event dependencies.

    Science.gov (United States)

    Safari, Leila; Patrick, Jon D

    2018-06-01

    This paper reports on a generic framework to provide clinicians with the ability to conduct complex analyses on elaborate research topics using cascaded queries to resolve internal time-event dependencies in the research questions, as an extension to the proposed Clinical Data Analytics Language (CliniDAL). A cascaded query model is proposed to resolve internal time-event dependencies in the queries which can have up to five levels of criteria starting with a query to define subjects to be admitted into a study, followed by a query to define the time span of the experiment. Three more cascaded queries can be required to define control groups, control variables and output variables which all together simulate a real scientific experiment. According to the complexity of the research questions, the cascaded query model has the flexibility of merging some lower level queries for simple research questions or adding a nested query to each level to compose more complex queries. Three different scenarios (one of them contains two studies) are described and used for evaluation of the proposed solution. CliniDAL's complex analyses solution enables answering complex queries with time-event dependencies at most in a few hours which manually would take many days. An evaluation of results of the research studies based on the comparison between CliniDAL and SQL solutions reveals high usability and efficiency of CliniDAL's solution. Copyright © 2018 Elsevier Inc. All rights reserved.

  2. Denotational, Causal, and Operational Determinism in Event Structures

    NARCIS (Netherlands)

    Rensink, Arend; Kirchner, H.

    1996-01-01

    Determinism of labelled transition systems and trees is a concept of theoretical and practical importance. We study its generalisation to event structures. It turns out that the result depends on what characterising property of tree determinism one sets out to generalise. We present three distinct

  3. Denotational, Causal, and Operational Determinism in Event Structures

    NARCIS (Netherlands)

    Rensink, Arend

    Determinism is a theoretically and practically important concept in labelled transition systems and trees. We study its generalisation to event structures. It turns out that the result depends on what characterising property of tree determinism one sets out to generalise. We present three distinct

  4. Structural characterization of POM6 Fab and mouse prion protein complex identifies key regions for prions conformational conversion.

    Science.gov (United States)

    Baral, Pravas Kumar; Swayampakula, Mridula; Aguzzi, Adriano; James, Michael N G

    2018-05-01

    Conversion of the cellular prion protein PrP C into its pathogenic isoform PrP S c is the hallmark of prion diseases, fatal neurodegenerative diseases affecting many mammalian species including humans. Anti-prion monoclonal antibodies can arrest the progression of prion diseases by stabilizing the cellular form of the prion protein. Here, we present the crystal structure of the POM6 Fab fragment, in complex with the mouse prion protein (moPrP). The prion epitope of POM6 is in close proximity to the epitope recognized by the purportedly toxic antibody fragment, POM1 Fab also complexed with moPrP. The POM6 Fab recognizes a larger binding interface indicating a likely stronger binding compared to POM1. POM6 and POM1 exhibit distinct biological responses. Structural comparisons of the bound mouse prion proteins from the POM6 Fab:moPrP and POM1 Fab:moPrP complexes reveal several key regions of the prion protein that might be involved in initiating mis-folding events. The structural data of moPrP:POM6 Fab complex are available in the PDB under the accession number www.rcsb.org/pdb/search/structidSearch.do?structureId=6AQ7. © 2018 Federation of European Biochemical Societies.

  5. Post-structuralism, Complexity and Poetics.

    OpenAIRE

    Dillon, Michael

    2000-01-01

    Post-structuralism and complexity are plural and diverse modes of thought that share a common subscription to the �anteriority of radical relationality�. They nonetheless subscribe to a different ethic of life because they address the anteriority of radical relationality in different ways. Complexity remains strategic in its bid to become a power-knowledge of the laws of becoming. It derives that strategic ethic from its scientific interest in the implicate order of non-linearity that is ...

  6. Group actions, non-Kähler complex manifolds and SKT structures

    Directory of Open Access Journals (Sweden)

    Poddar Mainak

    2018-02-01

    Full Text Available We give a construction of integrable complex structures on the total space of a smooth principal bundle over a complex manifold, with an even dimensional compact Lie group as structure group, under certain conditions. This generalizes the constructions of complex structure on compact Lie groups by Samelson and Wang, and on principal torus bundles by Calabi-Eckmann and others. It also yields large classes of new examples of non-Kähler compact complex manifolds. Moreover, under suitable restrictions on the base manifold, the structure group, and characteristic classes, the total space of the principal bundle admits SKT metrics. This generalizes recent results of Grantcharov et al. We study the Picard group and the algebraic dimension of the total space in some cases. We also use a slightly generalized version of the construction to obtain (non-Kähler complex structures on tangential frame bundles of complex orbifolds.

  7. Coronal Fine Structure in Dynamic Events Observed by Hi-C

    Science.gov (United States)

    Winebarger, Amy; Schuler, Timothy

    2013-01-01

    The High-Resolution Coronal Imager (Hi-C) flew aboard a NASA sounding rocket on 2012 July 11 and captured roughly 345 s of high spatial and temporal resolution images of the solar corona in a narrowband 193 Angstrom channel. We have analyzed the fluctuations in intensity of Active Region 11520. We selected events based on a lifetime greater than 11 s (two Hi-C frames) and intensities greater than a threshold determined from the photon and readout noise. We compare the Hi-C events with those determined from AIA. We find that HI-C detects shorter and smaller events than AIA. We also find that the intensity increase in the Hi-C events is approx. 3 times greater than the intensity increase in the AIA events we conclude the events are related to linear sub-structure that is unresolved by AIA

  8. Towards Hybrid Online On-Demand Querying of Realtime Data with Stateful Complex Event Processing

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Qunzhi; Simmhan, Yogesh; Prasanna, Viktor K.

    2013-10-09

    Emerging Big Data applications in areas like e-commerce and energy industry require both online and on-demand queries to be performed over vast and fast data arriving as streams. These present novel challenges to Big Data management systems. Complex Event Processing (CEP) is recognized as a high performance online query scheme which in particular deals with the velocity aspect of the 3-V’s of Big Data. However, traditional CEP systems do not consider data variety and lack the capability to embed ad hoc queries over the volume of data streams. In this paper, we propose H2O, a stateful complex event processing framework, to support hybrid online and on-demand queries over realtime data. We propose a semantically enriched event and query model to address data variety. A formal query algebra is developed to precisely capture the stateful and containment semantics of online and on-demand queries. We describe techniques to achieve the interactive query processing over realtime data featured by efficient online querying, dynamic stream data persistence and on-demand access. The system architecture is presented and the current implementation status reported.

  9. Probing energy transfer events in the light harvesting complex 2 (LH2) of Rhodobacter sphaeroides with two-dimensional spectroscopy.

    Science.gov (United States)

    Fidler, Andrew F; Singh, Ved P; Long, Phillip D; Dahlberg, Peter D; Engel, Gregory S

    2013-10-21

    Excitation energy transfer events in the photosynthetic light harvesting complex 2 (LH2) of Rhodobacter sphaeroides are investigated with polarization controlled two-dimensional electronic spectroscopy. A spectrally broadened pulse allows simultaneous measurement of the energy transfer within and between the two absorption bands at 800 nm and 850 nm. The phased all-parallel polarization two-dimensional spectra resolve the initial events of energy transfer by separating the intra-band and inter-band relaxation processes across the two-dimensional map. The internal dynamics of the 800 nm region of the spectra are resolved as a cross peak that grows in on an ultrafast time scale, reflecting energy transfer between higher lying excitations of the B850 chromophores into the B800 states. We utilize a polarization sequence designed to highlight the initial excited state dynamics which uncovers an ultrafast transfer component between the two bands that was not observed in the all-parallel polarization data. We attribute the ultrafast transfer component to energy transfer from higher energy exciton states to lower energy states of the strongly coupled B850 chromophores. Connecting the spectroscopic signature to the molecular structure, we reveal multiple relaxation pathways including a cyclic transfer of energy between the two rings of the complex.

  10. Probing energy transfer events in the light harvesting complex 2 (LH2) of Rhodobacter sphaeroides with two-dimensional spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Fidler, Andrew F.; Singh, Ved P.; Engel, Gregory S. [Department of Chemistry, The Institute for Biophysical Dynamics, and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States); Long, Phillip D.; Dahlberg, Peter D. [Graduate Program in the Biophysical Sciences, The University of Chicago, Chicago, Illinois 60637 (United States)

    2013-10-21

    Excitation energy transfer events in the photosynthetic light harvesting complex 2 (LH2) of Rhodobacter sphaeroides are investigated with polarization controlled two-dimensional electronic spectroscopy. A spectrally broadened pulse allows simultaneous measurement of the energy transfer within and between the two absorption bands at 800 nm and 850 nm. The phased all-parallel polarization two-dimensional spectra resolve the initial events of energy transfer by separating the intra-band and inter-band relaxation processes across the two-dimensional map. The internal dynamics of the 800 nm region of the spectra are resolved as a cross peak that grows in on an ultrafast time scale, reflecting energy transfer between higher lying excitations of the B850 chromophores into the B800 states. We utilize a polarization sequence designed to highlight the initial excited state dynamics which uncovers an ultrafast transfer component between the two bands that was not observed in the all-parallel polarization data. We attribute the ultrafast transfer component to energy transfer from higher energy exciton states to lower energy states of the strongly coupled B850 chromophores. Connecting the spectroscopic signature to the molecular structure, we reveal multiple relaxation pathways including a cyclic transfer of energy between the two rings of the complex.

  11. Probing energy transfer events in the light harvesting complex 2 (LH2) of Rhodobacter sphaeroides with two-dimensional spectroscopy

    International Nuclear Information System (INIS)

    Fidler, Andrew F.; Singh, Ved P.; Engel, Gregory S.; Long, Phillip D.; Dahlberg, Peter D.

    2013-01-01

    Excitation energy transfer events in the photosynthetic light harvesting complex 2 (LH2) of Rhodobacter sphaeroides are investigated with polarization controlled two-dimensional electronic spectroscopy. A spectrally broadened pulse allows simultaneous measurement of the energy transfer within and between the two absorption bands at 800 nm and 850 nm. The phased all-parallel polarization two-dimensional spectra resolve the initial events of energy transfer by separating the intra-band and inter-band relaxation processes across the two-dimensional map. The internal dynamics of the 800 nm region of the spectra are resolved as a cross peak that grows in on an ultrafast time scale, reflecting energy transfer between higher lying excitations of the B850 chromophores into the B800 states. We utilize a polarization sequence designed to highlight the initial excited state dynamics which uncovers an ultrafast transfer component between the two bands that was not observed in the all-parallel polarization data. We attribute the ultrafast transfer component to energy transfer from higher energy exciton states to lower energy states of the strongly coupled B850 chromophores. Connecting the spectroscopic signature to the molecular structure, we reveal multiple relaxation pathways including a cyclic transfer of energy between the two rings of the complex

  12. Stochastic transport through complex comb structures

    International Nuclear Information System (INIS)

    Zaburdaev, V. Yu.; Popov, P. V.; Romanov, A. S.; Chukbar, K. V.

    2008-01-01

    A unified rigorous approach is used to derive fractional differential equations describing subdiffusive transport through comb structures of various geometrical complexity. A general nontrivial effect of the initial particle distribution on the subsequent evolution is exposed. Solutions having qualitative features of practical importance are given for joined structures with widely different fractional exponents

  13. Compact complex surfaces with geometric structures related to split quaternions

    International Nuclear Information System (INIS)

    Davidov, Johann; Grantcharov, Gueo; Mushkarov, Oleg; Yotov, Miroslav

    2012-01-01

    We study the problem of existence of geometric structures on compact complex surfaces that are related to split quaternions. These structures, called para-hypercomplex, para-hyperhermitian and para-hyperkähler, are analogs of the hypercomplex, hyperhermitian and hyperkähler structures in the definite case. We show that a compact 4-manifold carries a para-hyperkähler structure iff it has a metric of split signature together with two parallel, null, orthogonal, pointwise linearly independent vector fields. Every compact complex surface admitting a para-hyperhermitian structure has vanishing first Chern class and we show that, unlike the definite case, many of these surfaces carry infinite-dimensional families of such structures. We provide also compact examples of complex surfaces with para-hyperhermitian structures which are not locally conformally para-hyperkähler. Finally, we discuss the problem of non-existence of para-hyperhermitian structures on Inoue surfaces of type S 0 and provide a list of compact complex surfaces which could carry para-hypercomplex structures.

  14. Modelling the structure of complex networks

    DEFF Research Database (Denmark)

    Herlau, Tue

    networks has been independently studied as mathematical objects in their own right. As such, there has been both an increased demand for statistical methods for complex networks as well as a quickly growing mathematical literature on the subject. In this dissertation we explore aspects of modelling complex....... The next chapters will treat some of the various symmetries, representer theorems and probabilistic structures often deployed in the modelling complex networks, the construction of sampling methods and various network models. The introductory chapters will serve to provide context for the included written...

  15. Reinforcing Visual Grouping Cues to Communicate Complex Informational Structure.

    Science.gov (United States)

    Bae, Juhee; Watson, Benjamin

    2014-12-01

    In his book Multimedia Learning [7], Richard Mayer asserts that viewers learn best from imagery that provides them with cues to help them organize new information into the correct knowledge structures. Designers have long been exploiting the Gestalt laws of visual grouping to deliver viewers those cues using visual hierarchy, often communicating structures much more complex than the simple organizations studied in psychological research. Unfortunately, designers are largely practical in their work, and have not paused to build a complex theory of structural communication. If we are to build a tool to help novices create effective and well structured visuals, we need a better understanding of how to create them. Our work takes a first step toward addressing this lack, studying how five of the many grouping cues (proximity, color similarity, common region, connectivity, and alignment) can be effectively combined to communicate structured text and imagery from real world examples. To measure the effectiveness of this structural communication, we applied a digital version of card sorting, a method widely used in anthropology and cognitive science to extract cognitive structures. We then used tree edit distance to measure the difference between perceived and communicated structures. Our most significant findings are: 1) with careful design, complex structure can be communicated clearly; 2) communicating complex structure is best done with multiple reinforcing grouping cues; 3) common region (use of containers such as boxes) is particularly effective at communicating structure; and 4) alignment is a weak structural communicator.

  16. Error Analysis of Satellite Precipitation-Driven Modeling of Flood Events in Complex Alpine Terrain

    Directory of Open Access Journals (Sweden)

    Yiwen Mei

    2016-03-01

    Full Text Available The error in satellite precipitation-driven complex terrain flood simulations is characterized in this study for eight different global satellite products and 128 flood events over the Eastern Italian Alps. The flood events are grouped according to two flood types: rain floods and flash floods. The satellite precipitation products and runoff simulations are evaluated based on systematic and random error metrics applied on the matched event pairs and basin-scale event properties (i.e., rainfall and runoff cumulative depth and time series shape. Overall, error characteristics exhibit dependency on the flood type. Generally, timing of the event precipitation mass center and dispersion of the time series derived from satellite precipitation exhibits good agreement with the reference; the cumulative depth is mostly underestimated. The study shows a dampening effect in both systematic and random error components of the satellite-driven hydrograph relative to the satellite-retrieved hyetograph. The systematic error in shape of the time series shows a significant dampening effect. The random error dampening effect is less pronounced for the flash flood events and the rain flood events with a high runoff coefficient. This event-based analysis of the satellite precipitation error propagation in flood modeling sheds light on the application of satellite precipitation in mountain flood hydrology.

  17. Discrimination of Rock Fracture and Blast Events Based on Signal Complexity and Machine Learning

    Directory of Open Access Journals (Sweden)

    Zilong Zhou

    2018-01-01

    Full Text Available The automatic discrimination of rock fracture and blast events is complex and challenging due to the similar waveform characteristics. To solve this problem, a new method based on the signal complexity analysis and machine learning has been proposed in this paper. First, the permutation entropy values of signals at different scale factors are calculated to reflect complexity of signals and constructed into a feature vector set. Secondly, based on the feature vector set, back-propagation neural network (BPNN as a means of machine learning is applied to establish a discriminator for rock fracture and blast events. Then to evaluate the classification performances of the new method, the classifying accuracies of support vector machine (SVM, naive Bayes classifier, and the new method are compared, and the receiver operating characteristic (ROC curves are also analyzed. The results show the new method obtains the best classification performances. In addition, the influence of different scale factor q and number of training samples n on discrimination results is discussed. It is found that the classifying accuracy of the new method reaches the highest value when q = 8–15 or 8–20 and n=140.

  18. Structural Analysis of Complex Networks

    CERN Document Server

    Dehmer, Matthias

    2011-01-01

    Filling a gap in literature, this self-contained book presents theoretical and application-oriented results that allow for a structural exploration of complex networks. The work focuses not only on classical graph-theoretic methods, but also demonstrates the usefulness of structural graph theory as a tool for solving interdisciplinary problems. Applications to biology, chemistry, linguistics, and data analysis are emphasized. The book is suitable for a broad, interdisciplinary readership of researchers, practitioners, and graduate students in discrete mathematics, statistics, computer science,

  19. Structural insights into transcription complexes

    NARCIS (Netherlands)

    Berger, I.; Blanco, A.G.; Boelens, R.; Cavarelli, J.; Coll, M.; Folkers, G.E.; Nie, Y.; Pogenberg, V.; Schultz, P.; Wilmanns, M.; Moras, D.; Poterszman, A.

    2011-01-01

    Control of transcription allows the regulation of cell activity in response to external stimuli and research in the field has greatly benefited from efforts in structural biology. In this review, based on specific examples from the European SPINE2-COMPLEXES initiative, we illustrate the impact of

  20. Neural bases of event knowledge and syntax integration in comprehension of complex sentences.

    Science.gov (United States)

    Malaia, Evie; Newman, Sharlene

    2015-01-01

    Comprehension of complex sentences is necessarily supported by both syntactic and semantic knowledge, but what linguistic factors trigger a readers' reliance on a specific system? This functional neuroimaging study orthogonally manipulated argument plausibility and verb event type to investigate cortical bases of the semantic effect on argument comprehension during reading. The data suggest that telic verbs facilitate online processing by means of consolidating the event schemas in episodic memory and by easing the computation of syntactico-thematic hierarchies in the left inferior frontal gyrus. The results demonstrate that syntax-semantics integration relies on trade-offs among a distributed network of regions for maximum comprehension efficiency.

  1. Structural design of SBWR reactor building complex using microcomputers

    International Nuclear Information System (INIS)

    Mandagi, K.; Rajagopal, R.S.; Sawhney, P.S.; Gou, P.F.

    1993-01-01

    The design concept of Simplified Boiling Water Reactor (SBWR) plant is based on simplicity and passive features to enhance safety and reliability, improve performance, and increase economic viability. The SBWR utilizes passive systems such as Gravity Driven Core-Cooling System (GDCS) and Passive Containment Cooling System (PCCS). To suit these design features the Reactor Building (RB) complex of the SBWR is configured as an integrated structure consisting of a cylindrical Reinforced Concrete Containment Vessel (RCCV) surrounded by square reinforced concrete safety envelope and outer box structures, all sharing a common reinforced concrete basemat. This paper describes the structural analysis and design aspects of the RB complex. A 3D STARDYNE finite element model has been developed for the structural analysis of the complex using a PC Compaq 486/33L microcomputer. The structural analysis is performed for service and factored load conditions for the applicable loading combinations. The dynamic responses of containment structures due to pool hydrodynamic loads have been calculated by an axisymmetric shell model using COSMOS/M program. The RCCV is designed in accordance with ASME Section 3, Division 2 Code. The rest of the RB which is classified as Seismic Category 1 structure is designed in accordance with the ACI 349 Code. This paper shows that microcomputers can be efficiently used for the analysis and design of large and complex structures such as RCCV and Reactor Building complex. The use of microcomputers can result in significant savings in the computational cost compared with that of mainframe computers

  2. Structures of Mycobacterium Tuberculosis Folylpolyglutamate Synthase Complexed With ADP And AMPPCD

    Energy Technology Data Exchange (ETDEWEB)

    Young, P.G.; Smith, C.A.; Metcalf, P.; Baker, E.N.

    2009-05-28

    Folate derivatives are essential vitamins for cell growth and replication, primarily because of their central role in reactions of one-carbon metabolism. Folates require polyglutamation to be efficiently retained within the cell and folate-dependent enzymes have a higher affinity for the polyglutamylated forms of this cofactor. Polyglutamylation is dependent on the enzyme folylpolyglutamate synthetase (FPGS), which catalyzes the sequential addition of several glutamates to folate. FPGS is essential for the growth and survival of important bacterial species, including Mycobacterium tuberculosis, and is a potential drug target. Here, the crystal structures of M. tuberculosis FPGS in complex with ADP and AMPPCP are reported at 2.0 and 2.3 angstroms resolution, respectively. The structures reveal a deeply buried nucleotide-binding site, as in the Escherichia coli and Lactobacillus casei FPGS structures, and a long extended groove for the binding of folate substrates. Differences from the E. coli and L. casei FPGS structures are seen in the binding of a key divalent cation, the carbamylation state of an essential lysine side chain and the adoption of an 'open' position by the active-site beta5-alpha6 loop. These changes point to coordinated events that are associated with dihydropteroate/folate binding and the catalysis of the new amide bond with an incoming glutamate residue.

  3. Discrete symmetries and the complex structure of Calabi-Yau manifolds

    International Nuclear Information System (INIS)

    Ross, G.G.

    1988-01-01

    We show how the discrete symmetries, which may be present after Calabi-Yau compactification for specific choices of the complex structure, extend to the h 2,1 moduli - the scalar fields whose vacuum expectation values determine the complex structure. This allows us to determine much about the coupling of the moduli and hence the energetically favoured complex structure. The discrete symmetry transformation properties of the moduli are worked out in detail for a three-generation Calabi-Yau model and it is shown how minimization of the effective potential involving these fields selects the complex structure which leaves unbroken a set of discrete symmetries. The phenomenological implications of the symmetries are briefly discussed. (orig.)

  4. Soil-structural interaction analysis of RBMK type NPP for seismic event. Progress report. From 1 July 1998 - 30 June 1999

    International Nuclear Information System (INIS)

    1999-01-01

    The objective of the project is to assess the structural behavior and safety capacity of a RBMK-1000 MW Main Building Complex under critical combination of loads including seismic events. This project is part of the Coordinated Research Program carried out by International Atomic Energy Agency on safety of RBMK Type Nuclear Power Plants (NPP) in Relation to External Events. The nuclear power plant considered for this study is the Sosnovy Bor NPP, located near St.Petersburg, Russia. The Soviet standard design RBMK-1000 MW type units installed in Sosnovy Bor NPP were originally designed for a Safe Shutdown Earthquake (SSE) with a peak ground acceleration (PGA) of 0.1 g. The relevant response spectra are not available for reference and assessment. The new international requirements for nuclear power plants in operation require site specific seismic hazard studies as a basis for the definition of a Review Level Earthquake (RLE) for reassessment of the structures and safety related equipment Ell - As the RLE site specific seismic data is still not available, the RLE earthquake spectra for Kozloduy NPP scaled to PGA=0.1 g were used in this study. This value is intentionally chosen for comparison purposes. The Russian design requirements (if design floor response spectra are available) will be compared with the international regulations. The scope of the study is to perform a Soil-Structure Interaction (SSI) seismic response analysis of the referenced RBMK-11000 MW. Main Building Complex to evaluate the effect on the structural response of a greater than design earthquake. The analysis is focused on a realistic assessment of the structural response to a potentially higher earthquake level instead of a conservative design type analysis. Special attention is paid on the seismic response of the sub-structures in the safe shutdown path, as well as on the locations of the heavy equipment

  5. Modeling the Structure and Complexity of Engineering Routine Design Problems

    NARCIS (Netherlands)

    Jauregui Becker, Juan Manuel; Wits, Wessel Willems; van Houten, Frederikus J.A.M.

    2011-01-01

    This paper proposes a model to structure routine design problems as well as a model of its design complexity. The idea is that having a proper model of the structure of such problems enables understanding its complexity, and likewise, a proper understanding of its complexity enables the development

  6. Crystal structure of the Msx-1 homeodomain/DNA complex.

    Science.gov (United States)

    Hovde, S; Abate-Shen, C; Geiger, J H

    2001-10-09

    The Msx-1 homeodomain protein plays a crucial role in craniofacial, limb, and nervous system development. Homeodomain DNA-binding domains are comprised of 60 amino acids that show a high degree of evolutionary conservation. We have determined the structure of the Msx-1 homeodomain complexed to DNA at 2.2 A resolution. The structure has an unusually well-ordered N-terminal arm with a unique trajectory across the minor groove of the DNA. DNA specificity conferred by bases flanking the core TAAT sequence is explained by well ordered water-mediated interactions at Q50. Most interactions seen at the TAAT sequence are typical of the interactions seen in other homeodomain structures. Comparison of the Msx-1-HD structure to all other high resolution HD-DNA complex structures indicate a remarkably well-conserved sphere of hydration between the DNA and protein in these complexes.

  7. Psychological distress and stressful life events in pediatric complex regional pain syndrome

    Science.gov (United States)

    Wager, Julia; Brehmer, Hannah; Hirschfeld, Gerrit; Zernikow, Boris

    2015-01-01

    BACKGROUND: There is little knowledge regarding the association between psychological factors and complex regional pain syndrome (CRPS) in children. Specifically, it is not known which factors precipitate CRPS and which result from the ongoing painful disease. OBJECTIVES: To examine symptoms of depression and anxiety as well as the experience of stressful life events in children with CRPS compared with children with chronic primary headaches and functional abdominal pain. METHODS: A retrospective chart study examined children with CRPS (n=37) who received intensive inpatient pain treatment between 2004 and 2010. They were compared with two control groups (chronic primary headaches and functional abdominal pain; each n=37), who also received intensive inpatient pain treatment. Control groups were matched with the CRPS group with regard to admission date, age and sex. Groups were compared on symptoms of depression and anxiety as well as stressful life events. RESULTS: Children with CRPS reported lower anxiety and depression scores compared with children with abdominal pain. A higher number of stressful life events before and after the onset of the pain condition was observed for children with CRPS. CONCLUSIONS: Children with CRPS are not particularly prone to symptoms of anxiety or depression. Importantly, children with CRPS experienced more stressful life events than children with chronic headaches or abdominal pain. Prospective long-term studies are needed to further explore the potential role of stressful life events in the etiology of CRPS. PMID:26035287

  8. Metallacyclopentadienes: structural features and coordination in transition metal complexes

    International Nuclear Information System (INIS)

    Dolgushin, Fedor M; Yanovsky, Aleksandr I; Antipin, Mikhail Yu

    2004-01-01

    Results of structural studies of polynuclear transition metal complexes containing the metallacyclopentadiene fragment are overviewed. The structural features of the complexes in relation to the nature of the substituents in the organic moiety of the metallacycles, the nature of the transition metals and their ligand environment are analysed. The main structural characteristics corresponding to different modes of coordination of metallacyclopentadienes to one or two additional metal centres are revealed.

  9. Jealousy Graphs: Structure and Complexity of Decentralized Stable Matching

    Science.gov (United States)

    2013-01-01

    REPORT Jealousy Graphs: Structure and Complexity of Decentralized Stable Matching 14. ABSTRACT 16. SECURITY CLASSIFICATION OF: The stable matching...Franceschetti 858-822-2284 3. DATES COVERED (From - To) Standard Form 298 (Rev 8/98) Prescribed by ANSI Std. Z39.18 - Jealousy Graphs: Structure and...market. Using this structure, we are able to provide a ner analysis of the complexity of a subclass of decentralized matching markets. Jealousy

  10. Impact of storm events on the structure of a stream microbiome

    Science.gov (United States)

    The microbial structural and/or functional state in a stream community is assumed to be in relative stasis until a perturbation (e.g., runoff event with entrained pollutants) affects the community structure and its functional state. Quantifying these changes and resolving the spe...

  11. Three-dimensional structure of the γ-secretase complex

    International Nuclear Information System (INIS)

    Ogura, Toshihiko; Mio, Kazuhiro; Hayashi, Ikuo; Miyashita, Hiroyuki; Fukuda, Rie; Kopan, Raphael; Kodama, Tatsuhiko; Hamakubo, Takao; Iwastubo, Takeshi; Tomita, Taisuke; Sato, Chikara

    2006-01-01

    γ-Secretase belongs to an atypical class of aspartic proteases that hydrolyzes peptide bonds within the transmembrane domain of substrates, including amyloid-β precursor protein and Notch. γ-Secretase is comprised of presenilin, nicastrin, APH-1, and PEN-2 which form a large multimeric membrane protein complex, the three-dimensional structure of which is unknown. To gain insight into the structure of this complex enzyme, we purified functional γ-secretase complex reconstituted in Sf9 cells and analyzed it using negative stain electron microscopy and 3D reconstruction techniques. Analysis of 2341 negatively stained particle images resulted in the three-dimensional representation of γ-secretase at a resolution of 48 A. The structure occupies a volume of 560 x 320 x 240 A and resembles a flat heart comprised of two oppositely faced, dimpled domains. A low density space containing multiple pores resides between the domains. Some of the dimples in the putative transmembrane region may house the catalytic site. The large dimensions are consistent with the observation that γ-secretase activity resides within a high molecular weight complex

  12. Structure of rhenium (5) complexes with petroleum organic sulfur compounds

    International Nuclear Information System (INIS)

    Akhmadieva, R.G.; Yusupova, N.A.; Numanov, N.U.; Basitova, S.M.

    1985-01-01

    Structure of Re(5) complexes with petroleum sulfides (L) of ReOCl 3 (L) 2 composition is studied by the UV- and IR-spectroscopy method in a short-wave and long-wave ranges. It is shown that Re(5) complex with L are of the form of flattened octahedron,where three Cl atoms and one L molecule are arranged in the plane around Re atom. The structure is analogous to structure of Re complexes with synthetic cyclic sulfides

  13. Characterization of measurement errors using structure-from-motion and photogrammetry to measure marine habitat structural complexity.

    Science.gov (United States)

    Bryson, Mitch; Ferrari, Renata; Figueira, Will; Pizarro, Oscar; Madin, Josh; Williams, Stefan; Byrne, Maria

    2017-08-01

    Habitat structural complexity is one of the most important factors in determining the makeup of biological communities. Recent advances in structure-from-motion and photogrammetry have resulted in a proliferation of 3D digital representations of habitats from which structural complexity can be measured. Little attention has been paid to quantifying the measurement errors associated with these techniques, including the variability of results under different surveying and environmental conditions. Such errors have the potential to confound studies that compare habitat complexity over space and time. This study evaluated the accuracy, precision, and bias in measurements of marine habitat structural complexity derived from structure-from-motion and photogrammetric measurements using repeated surveys of artificial reefs (with known structure) as well as natural coral reefs. We quantified measurement errors as a function of survey image coverage, actual surface rugosity, and the morphological community composition of the habitat-forming organisms (reef corals). Our results indicated that measurements could be biased by up to 7.5% of the total observed ranges of structural complexity based on the environmental conditions present during any particular survey. Positive relationships were found between measurement errors and actual complexity, and the strength of these relationships was increased when coral morphology and abundance were also used as predictors. The numerous advantages of structure-from-motion and photogrammetry techniques for quantifying and investigating marine habitats will mean that they are likely to replace traditional measurement techniques (e.g., chain-and-tape). To this end, our results have important implications for data collection and the interpretation of measurements when examining changes in habitat complexity using structure-from-motion and photogrammetry.

  14. Chemistry and structure of technetium complexes

    International Nuclear Information System (INIS)

    Baldas, J.; Boas, J.F.; Bonnyman, J.; Williams, G.A.

    1983-01-01

    The structures of tris(2-aminobenzenethiolato) technetium(VI) and dichlorobis(diethyldithiocarbamato) thionitrosyltechnetium(V) have been determined by single crystal x-ray diffraction analysis. The preparation and chemistry of thiocyanato complexes of technetium have been investigated

  15. Integrative structure and functional anatomy of a nuclear pore complex

    Science.gov (United States)

    Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D.; Hogan, Joanna A.; Upla, Paula; Chemmama, Ilan E.; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S.; Wang, Junjie; Williams, Rosemary; Unruh, Jay R.; Greenberg, Charles H.; Jacobs, Erica Y.; Yu, Zhiheng; de La Cruz, M. Jason; Mironska, Roxana; Stokes, David L.; Aitchison, John D.; Jarrold, Martin F.; Gerton, Jennifer L.; Ludtke, Steven J.; Akey, Christopher W.; Chait, Brian T.; Sali, Andrej; Rout, Michael P.

    2018-03-01

    Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

  16. Integrative structure and functional anatomy of a nuclear pore complex.

    Science.gov (United States)

    Kim, Seung Joong; Fernandez-Martinez, Javier; Nudelman, Ilona; Shi, Yi; Zhang, Wenzhu; Raveh, Barak; Herricks, Thurston; Slaughter, Brian D; Hogan, Joanna A; Upla, Paula; Chemmama, Ilan E; Pellarin, Riccardo; Echeverria, Ignacia; Shivaraju, Manjunatha; Chaudhury, Azraa S; Wang, Junjie; Williams, Rosemary; Unruh, Jay R; Greenberg, Charles H; Jacobs, Erica Y; Yu, Zhiheng; de la Cruz, M Jason; Mironska, Roxana; Stokes, David L; Aitchison, John D; Jarrold, Martin F; Gerton, Jennifer L; Ludtke, Steven J; Akey, Christopher W; Chait, Brian T; Sali, Andrej; Rout, Michael P

    2018-03-22

    Nuclear pore complexes play central roles as gatekeepers of RNA and protein transport between the cytoplasm and nucleoplasm. However, their large size and dynamic nature have impeded a full structural and functional elucidation. Here we determined the structure of the entire 552-protein nuclear pore complex of the yeast Saccharomyces cerevisiae at sub-nanometre precision by satisfying a wide range of data relating to the molecular arrangement of its constituents. The nuclear pore complex incorporates sturdy diagonal columns and connector cables attached to these columns, imbuing the structure with strength and flexibility. These cables also tie together all other elements of the nuclear pore complex, including membrane-interacting regions, outer rings and RNA-processing platforms. Inwardly directed anchors create a high density of transport factor-docking Phe-Gly repeats in the central channel, organized into distinct functional units. This integrative structure enables us to rationalize the architecture, transport mechanism and evolutionary origins of the nuclear pore complex.

  17. Complex-Dynamic Cosmology and Emergent World Structure

    OpenAIRE

    Kirilyuk, Andrei P.

    2004-01-01

    Universe structure emerges in the unreduced, complex-dynamic interaction process with the simplest initial configuration (two attracting homogeneous fields, quant-ph/9902015). The unreduced interaction analysis gives intrinsically creative cosmology, describing the real, explicitly emerging world structure with dynamic randomness on each scale. Without imposing any postulates or entities, we obtain physically real space, time, elementary particles with their detailed structure and intrinsic p...

  18. A novel approach for modelling complex maintenance systems using discrete event simulation

    International Nuclear Information System (INIS)

    Alrabghi, Abdullah; Tiwari, Ashutosh

    2016-01-01

    Existing approaches for modelling maintenance rely on oversimplified assumptions which prevent them from reflecting the complexity found in industrial systems. In this paper, we propose a novel approach that enables the modelling of non-identical multi-unit systems without restrictive assumptions on the number of units or their maintenance characteristics. Modelling complex interactions between maintenance strategies and their effects on assets in the system is achieved by accessing event queues in Discrete Event Simulation (DES). The approach utilises the wide success DES has achieved in manufacturing by allowing integration with models that are closely related to maintenance such as production and spare parts systems. Additional advantages of using DES include rapid modelling and visual interactive simulation. The proposed approach is demonstrated in a simulation based optimisation study of a published case. The current research is one of the first to optimise maintenance strategies simultaneously with their parameters while considering production dynamics and spare parts management. The findings of this research provide insights for non-conflicting objectives in maintenance systems. In addition, the proposed approach can be used to facilitate the simulation and optimisation of industrial maintenance systems. - Highlights: • This research is one of the first to optimise maintenance strategies simultaneously. • New insights for non-conflicting objectives in maintenance systems. • The approach can be used to optimise industrial maintenance systems.

  19. Event-based state estimation for a class of complex networks with time-varying delays: A comparison principle approach

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Wenbing [Department of Mathematics, Yangzhou University, Yangzhou 225002 (China); Wang, Zidong [Department of Computer Science, Brunel University London, Uxbridge, Middlesex, UB8 3PH (United Kingdom); Liu, Yurong, E-mail: yrliu@yzu.edu.cn [Department of Mathematics, Yangzhou University, Yangzhou 225002 (China); Communication Systems and Networks (CSN) Research Group, Faculty of Engineering, King Abdulaziz University, Jeddah 21589 (Saudi Arabia); Ding, Derui [Shanghai Key Lab of Modern Optical System, Department of Control Science and Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China); Alsaadi, Fuad E. [Communication Systems and Networks (CSN) Research Group, Faculty of Engineering, King Abdulaziz University, Jeddah 21589 (Saudi Arabia)

    2017-01-05

    The paper is concerned with the state estimation problem for a class of time-delayed complex networks with event-triggering communication protocol. A novel event generator function, which is dependent not only on the measurement output but also on a predefined positive constant, is proposed with hope to reduce the communication burden. A new concept of exponentially ultimate boundedness is provided to quantify the estimation performance. By means of the comparison principle, some sufficient conditions are obtained to guarantee that the estimation error is exponentially ultimately bounded, and then the estimator gains are obtained in terms of the solution of certain matrix inequalities. Furthermore, a rigorous proof is proposed to show that the designed triggering condition is free of the Zeno behavior. Finally, a numerical example is given to illustrate the effectiveness of the proposed event-based estimator. - Highlights: • An event-triggered estimator is designed for complex networks with time-varying delays. • A novel event generator function is proposed to reduce the communication burden. • The comparison principle is utilized to derive the sufficient conditions. • The designed triggering condition is shown to be free of the Zeno behavior.

  20. Managing the Organizational and Cultural Precursors to Major Events — Recognising and Addressing Complexity

    International Nuclear Information System (INIS)

    Taylor, R. H.; Carhart, N.; May, J.; Wijk, L. G. A. van

    2016-01-01

    illustration will be given of the use of Hierarchical Process Modelling (HPM) to develop a vulnerability tool using the question sets. However, to understand the issues involved more fully, requires the development of models and associated tools which recognise the complexity and interactive nature of the organizational and cultural issues involved. Various repeating patterns of system failure appear in most of the events studied. Techniques such as System Dynamics (SD) can be used to ‘map’ these processes and capture the complexity involved. This highlights interdependencies, incubating vulnerabilities and the impact of time lags within systems. Two examples will be given. In almost all of the events studied, there has been a strong disconnect between the knowledge and aspirations of senior management and those planning and carrying out operations. There has, for example, frequently been a failure to ensure that information flows up and down the management chain are effective. It has often led to conflicts between the need to maintain safety standards through exercising a cautious and questioning attitude in the light of uncertainty and the need to meet production and cost targets. Business pressures have led to shortcuts, failure to provide sufficient oversight so that leaders are aware of the true picture of process and nuclear safety at operational level (often leading to organizational ‘drift’), normalisation of risks, and the establishment of a ‘good news culture’. The development of this disconnect and its consequences have been shown to be interdependent, dynamic and complex. A second example is that of gaining a better appreciation of the deeper factors involved in managing the supply chain and, in particular, of the interface with contractors. Initiating projects with unclear accountabilities and to unrealistic timescales, together with a lack of clarity about the cost implications when safety-related concerns are reported and need to be addressed, have

  1. Uranium complexes with macrosyclic polyethers. Synthesis and structural chemical analysis

    International Nuclear Information System (INIS)

    Elbasyouny, A.

    1983-01-01

    This dissertation reports about studies on the chemical coordination behaviour of uranium of oxidation stages IV and VI with regard to twelve different macrocyclic ligands. For the preparation of the complexes, for every system a different method has been developed. The elementary analysis of the various complexes including the uranium had been done by X-ray fluorescence analysis, and the structural characterization proceeded via vibrational, uv-vis and emission spectroscopy as well as 1 H-NMR and 13 C-spin-lattice relaxation time studies. Conformational analysis of the polyethers used allowed the structural changes in the complexes to be observed. The structural analysis of the hydrous uranium VI crown ether complexes yielded information of characteristic features of these types of complexes. The first coordination sphere of the uranyl ion with covalently bonded anion remains unchanged. As to the water content, there is a certain range. Depending upon the solvent used, the complexes have two or four H 2 O molecules per formula unit. (orig./EF) [de

  2. Determining Complex Structures using Docking Method with Single Particle Scattering Data

    Directory of Open Access Journals (Sweden)

    Haiguang Liu

    2017-04-01

    Full Text Available Protein complexes are critical for many molecular functions. Due to intrinsic flexibility and dynamics of complexes, their structures are more difficult to determine using conventional experimental methods, in contrast to individual subunits. One of the major challenges is the crystallization of protein complexes. Using X-ray free electron lasers (XFELs, it is possible to collect scattering signals from non-crystalline protein complexes, but data interpretation is more difficult because of unknown orientations. Here, we propose a hybrid approach to determine protein complex structures by combining XFEL single particle scattering data with computational docking methods. Using simulations data, we demonstrate that a small set of single particle scattering data collected at random orientations can be used to distinguish the native complex structure from the decoys generated using docking algorithms. The results also indicate that a small set of single particle scattering data is superior to spherically averaged intensity profile in distinguishing complex structures. Given the fact that XFEL experimental data are difficult to acquire and at low abundance, this hybrid approach should find wide applications in data interpretations.

  3. Structural response of Paks NPP WWER-440 MW main building complex to blast input motion. Final report

    International Nuclear Information System (INIS)

    1999-01-01

    The Soviet standard design units WWER-440/213 type installed in Paks NPP were not originally designed for a Safe Shutdown Earthquake. At the time of selection of Paks site on the basis of historical earthquake data was supposed that the maximum earthquake is of grade V according MSK-64 scale. This seismicity level had not required any special measures to account for seismic event effects on the Main Building Complex Structure. Current site seismicity studies reveal that the seismic hazard for the site significantly exceeds the originally estimated. In addition the safety rules and seismic code requirements became more rugged. As a part of the activities to increase the seismic safety of the Paks NPP the study on dynamic behaviour of the Main Building Complex Structure has been performed with support of IAEA. The explosion full scale tests were carried out for determining the dynamic behaviour of the structure and for assessment of the Soil Structure Interaction (SSI) effects in the modelling and analysis procedures, used in the dynamic response analyses. The objective of the project was to evaluate the blast response of the WWER-440/213 Main Building Complex at Paks NPP, based on the data available for the soil properties, recorded free-field blast input motion, and structural design. The scope of EQE-Bulgaria study was to conduct a state-of-the-art SSI analysis with a multiple foundations supported model of the Main Building Complex to assess the structure blast response. The analysis was focused on a modelling technique that assess realistically the SSI effects on the dynamic response of a structure supported on multiple foundation instead of simplified, but more conservative techniques. The scope of research was covered splitting the study into the following steps: development of a twin units model for Main Building Complex structure; development of a Low Strain Soil Properties Model; development of SSI Parameters consisting of a Multiple Foundations System

  4. Information visualization for the Structural Complexity Management Approach

    OpenAIRE

    Maurer, Maik;Braun, Thomas;Lindemann, Udo

    2017-01-01

    The handling of complexity poses an important challenge and a success factor for product design. A considerable percentage of complexity results from dependencies between system elements – as adaptations to single system elements can cause far-reaching consequences. The Structural Complexity Management (SCM) approach provides a five-step procedure that supports users in the identification, acquisition, analysis and optimization of system dependencies. The approach covers the handling of multi...

  5. Structure of a stacked anthraquinone–DNA complex

    Science.gov (United States)

    De Luchi, Daniela; Usón, Isabel; Wright, Glenford; Gouyette, Catherine; Subirana, Juan A.

    2010-01-01

    The crystal structure of the telomeric sequence d(UBrAGG) interacting with an anthraquinone derivative has been solved by MAD. In all previously studied complexes of intercalating drugs, the drug is usually sandwiched between two DNA base pairs. Instead, the present structure looks like a crystal of stacked anthraquinone molecules in which isolated base pairs are intercalated. Unusual base pairs are present in the structure, such as G·G and A·UBr reverse Watson–Crick base pairs. PMID:20823516

  6. A dimensionless approach for the runoff peak assessment: effects of the rainfall event structure

    Science.gov (United States)

    Gnecco, Ilaria; Palla, Anna; La Barbera, Paolo

    2018-02-01

    The present paper proposes a dimensionless analytical framework to investigate the impact of the rainfall event structure on the hydrograph peak. To this end a methodology to describe the rainfall event structure is proposed based on the similarity with the depth-duration-frequency (DDF) curves. The rainfall input consists of a constant hyetograph where all the possible outcomes in the sample space of the rainfall structures can be condensed. Soil abstractions are modelled using the Soil Conservation Service method and the instantaneous unit hydrograph theory is undertaken to determine the dimensionless form of the hydrograph; the two-parameter gamma distribution is selected to test the proposed methodology. The dimensionless approach is introduced in order to implement the analytical framework to any study case (i.e. natural catchment) for which the model assumptions are valid (i.e. linear causative and time-invariant system). A set of analytical expressions are derived in the case of a constant-intensity hyetograph to assess the maximum runoff peak with respect to a given rainfall event structure irrespective of the specific catchment (such as the return period associated with the reference rainfall event). Looking at the results, the curve of the maximum values of the runoff peak reveals a local minimum point corresponding to the design hyetograph derived according to the statistical DDF curve. A specific catchment application is discussed in order to point out the dimensionless procedure implications and to provide some numerical examples of the rainfall structures with respect to observed rainfall events; finally their effects on the hydrograph peak are examined.

  7. Solving complex band structure problems with the FEAST eigenvalue algorithm

    Science.gov (United States)

    Laux, S. E.

    2012-08-01

    With straightforward extension, the FEAST eigenvalue algorithm [Polizzi, Phys. Rev. B 79, 115112 (2009)] is capable of solving the generalized eigenvalue problems representing traveling-wave problems—as exemplified by the complex band-structure problem—even though the matrices involved are complex, non-Hermitian, and singular, and hence outside the originally stated range of applicability of the algorithm. The obtained eigenvalues/eigenvectors, however, contain spurious solutions which must be detected and removed. The efficiency and parallel structure of the original algorithm are unaltered. The complex band structures of Si layers of varying thicknesses and InAs nanowires of varying radii are computed as test problems.

  8. Distributed Dynamic Condition Response Structures

    DEFF Research Database (Denmark)

    Hildebrandt, Thomas; Mukkamala, Raghava Rao

    We present distributed dynamic condition response structures as a declarative process model inspired by the workflow language employed by our industrial partner and conservatively generalizing labelled event structures. The model adds to event structures the possibility to 1) finitely specify...... as a labelled transition system. Exploration of the relationship between dynamic condition response structures and traditional models for concurrency, application to more complex scenarios, and further extensions of the model is left to future work....

  9. Designing complex systems - a structured activity

    NARCIS (Netherlands)

    van der Veer, Gerrit C.; van Vliet, Johannes C.; Lenting, Bert; Olson, Gary M.; Schuon, Sue

    1995-01-01

    This paper concerns the development of complex systems from the point of view of design as a structure of activities, related both to the clients and the users. Several modeling approaches will be adopted for different aspects of design, and several views on design will be integrated. The proposed

  10. The evolution of cerebellum structure correlates with nest complexity.

    Science.gov (United States)

    Hall, Zachary J; Street, Sally E; Healy, Susan D

    2013-01-01

    Across the brains of different bird species, the cerebellum varies greatly in the amount of surface folding (foliation). The degree of cerebellar foliation is thought to correlate positively with the processing capacity of the cerebellum, supporting complex motor abilities, particularly manipulative skills. Here, we tested this hypothesis by investigating the relationship between cerebellar foliation and species-typical nest structure in birds. Increasing complexity of nest structure is a measure of a bird's ability to manipulate nesting material into the required shape. Consistent with our hypothesis, avian cerebellar foliation increases as the complexity of the nest built increases, setting the scene for the exploration of nest building at the neural level.

  11. Evidence that assembly of the yeast cytochrome bc1 complex involves formation of a large core structure in the inner mitochondrial membrane

    Science.gov (United States)

    Zara, Vincenzo; Conte, Laura; Trumpower, Bernard L.

    2009-01-01

    The assembly status of the cytochrome bc1 complex has been analyzed in distinct yeast deletion strains in which genes for one or more of the bc1 subunits had been deleted. In all the yeast strains tested a bc1 sub-complex of about 500 kDa was found when the mitochondrial membranes were analyzed by blue native electrophoresis. The subsequent molecular characterization of this sub-complex, carried out in the second dimension by SDS-PAGE and immunodecoration, revealed the presence of the two catalytic subunits cytochrome b and cytochrome c1, associated with the non catalytic subunits core protein 1, core protein 2, Qcr7p and Qcr8p. Altogether these bc1 subunits build up the core structure of the cytochrome bc1 complex which is then able to sequentially bind the remaining subunits, such as Qcr6p, Qcr9p, the Rieske iron-sulfur protein and Qcr10p. This bc1 core structure may represent a true assembly intermediate during the maturation of the bc1 complex, first because of its wide distribution in distinct yeast deletion strains and second for its characteristics of stability which resemble those of the intact homodimeric bc1 complex. Differently from this latter, however, the bc1 core structure is not able to interact with the cytochrome c oxidase complex to form respiratory supercomplexes. The characterization of this novel core structure of the bc1 complex provides a number of new elements for clarification of the molecular events leading to the maturation of the yeast cytochrome bc1 complex in the inner mitochondrial membrane. PMID:19236481

  12. Three-dimensional structure of a pre-catalytic human spliceosomal complex B.

    Science.gov (United States)

    Boehringer, Daniel; Makarov, Evgeny M; Sander, Bjoern; Makarova, Olga V; Kastner, Berthold; Lührmann, Reinhard; Stark, Holger

    2004-05-01

    Major structural changes occur in the spliceosome during its transition from the fully assembled complex B to the catalytically activated spliceosome. To understand the rearrangement, it is necessary to know the detailed three-dimensional structures of these complexes. Here, we have immunoaffinity-purified human spliceosomes (designated B Delta U1) at a stage after U4/U6.U5 tri-snRNP integration but before activation, and have determined the three-dimensional structure of B Delta U1 by single-particle electron cryomicroscopy at a resolution of approximately 40 A. The overall size of the complex is about 370 x 270 x 170 A. The three-dimensional structure features a roughly triangular body linked to a head domain in variable orientations. The body is very similar in size and shape to the isolated U4/U6.U5 tri-snRNP. This provides initial insight into the structural organization of complex B.

  13. RNACompress: Grammar-based compression and informational complexity measurement of RNA secondary structure

    Directory of Open Access Journals (Sweden)

    Chen Chun

    2008-03-01

    Full Text Available Abstract Background With the rapid emergence of RNA databases and newly identified non-coding RNAs, an efficient compression algorithm for RNA sequence and structural information is needed for the storage and analysis of such data. Although several algorithms for compressing DNA sequences have been proposed, none of them are suitable for the compression of RNA sequences with their secondary structures simultaneously. This kind of compression not only facilitates the maintenance of RNA data, but also supplies a novel way to measure the informational complexity of RNA structural data, raising the possibility of studying the relationship between the functional activities of RNA structures and their complexities, as well as various structural properties of RNA based on compression. Results RNACompress employs an efficient grammar-based model to compress RNA sequences and their secondary structures. The main goals of this algorithm are two fold: (1 present a robust and effective way for RNA structural data compression; (2 design a suitable model to represent RNA secondary structure as well as derive the informational complexity of the structural data based on compression. Our extensive tests have shown that RNACompress achieves a universally better compression ratio compared with other sequence-specific or common text-specific compression algorithms, such as Gencompress, winrar and gzip. Moreover, a test of the activities of distinct GTP-binding RNAs (aptamers compared with their structural complexity shows that our defined informational complexity can be used to describe how complexity varies with activity. These results lead to an objective means of comparing the functional properties of heteropolymers from the information perspective. Conclusion A universal algorithm for the compression of RNA secondary structure as well as the evaluation of its informational complexity is discussed in this paper. We have developed RNACompress, as a useful tool

  14. Real-time complex event processing for cloud resources

    Science.gov (United States)

    Adam, M.; Cordeiro, C.; Field, L.; Giordano, D.; Magnoni, L.

    2017-10-01

    The ongoing integration of clouds into the WLCG raises the need for detailed health and performance monitoring of the virtual resources in order to prevent problems of degraded service and interruptions due to undetected failures. When working in scale, the existing monitoring diversity can lead to a metric overflow whereby the operators need to manually collect and correlate data from several monitoring tools and frameworks, resulting in tens of different metrics to be constantly interpreted and analyzed per virtual machine. In this paper we present an ESPER based standalone application which is able to process complex monitoring events coming from various sources and automatically interpret data in order to issue alarms upon the resources’ statuses, without interfering with the actual resources and data sources. We will describe how this application has been used with both commercial and non-commercial cloud activities, allowing the operators to quickly be alarmed and react to misbehaving VMs and LHC experiments’ workflows. We will present the pattern analysis mechanisms being used, as well as the surrounding Elastic and REST API interfaces where the alarms are collected and served to users.

  15. Vulnerability of coral reef fisheries to a loss of structural complexity.

    Science.gov (United States)

    Rogers, Alice; Blanchard, Julia L; Mumby, Peter J

    2014-05-05

    Coral reefs face a diverse array of threats, from eutrophication and overfishing to climate change. As live corals are lost and their skeletons eroded, the structural complexity of reefs declines. This may have important consequences for the survival and growth of reef fish because complex habitats mediate predator-prey interactions [1, 2] and influence competition [3-5] through the provision of prey refugia. A positive correlation exists between structural complexity and reef fish abundance and diversity in both temperate and tropical ecosystems [6-10]. However, it is not clear how the diversity of available refugia interacts with individual predator-prey relationships to explain emergent properties at the community scale. Furthermore, we do not yet have the ability to predict how habitat loss might affect the productivity of whole reef communities and the fisheries they support. Using data from an unfished reserve in The Bahamas, we find that structural complexity is associated not only with increased fish biomass and abundance, but also with nonlinearities in the size spectra of fish, implying disproportionately high abundances of certain size classes. By developing a size spectrum food web model that links the vulnerability of prey to predation with the structural complexity of a reef, we show that these nonlinearities can be explained by size-structured prey refugia that reduce mortality rates and alter growth rates in different parts of the size spectrum. Fitting the model with data from a structurally complex habitat, we predict that a loss of complexity could cause more than a 3-fold reduction in fishery productivity. Copyright © 2014 Elsevier Ltd. All rights reserved.

  16. Simulation of complex data structures for planning of studies with focus on biomarker comparison.

    Science.gov (United States)

    Schulz, Andreas; Zöller, Daniela; Nickels, Stefan; Beutel, Manfred E; Blettner, Maria; Wild, Philipp S; Binder, Harald

    2017-06-13

    There are a growing number of observational studies that do not only focus on single biomarkers for predicting an outcome event, but address questions in a multivariable setting. For example, when quantifying the added value of new biomarkers in addition to established risk factors, the aim might be to rank several new markers with respect to their prediction performance. This makes it important to consider the marker correlation structure for planning such a study. Because of the complexity, a simulation approach may be required to adequately assess sample size or other aspects, such as the choice of a performance measure. In a simulation study based on real data, we investigated how to generate covariates with realistic distributions and what generating model should be used for the outcome, aiming to determine the least amount of information and complexity needed to obtain realistic results. As a basis for the simulation a large epidemiological cohort study, the Gutenberg Health Study was used. The added value of markers was quantified and ranked in subsampling data sets of this population data, and simulation approaches were judged by the quality of the ranking. One of the evaluated approaches, the random forest, requires original data at the individual level. Therefore, also the effect of the size of a pilot study for random forest based simulation was investigated. We found that simple logistic regression models failed to adequately generate realistic data, even with extensions such as interaction terms or non-linear effects. The random forest approach was seen to be more appropriate for simulation of complex data structures. Pilot studies starting at about 250 observations were seen to provide a reasonable level of information for this approach. We advise to avoid oversimplified regression models for simulation, in particular when focusing on multivariable research questions. More generally, a simulation should be based on real data for adequately reflecting

  17. Simulation of complex data structures for planning of studies with focus on biomarker comparison

    Directory of Open Access Journals (Sweden)

    Andreas Schulz

    2017-06-01

    Full Text Available Abstract Background There are a growing number of observational studies that do not only focus on single biomarkers for predicting an outcome event, but address questions in a multivariable setting. For example, when quantifying the added value of new biomarkers in addition to established risk factors, the aim might be to rank several new markers with respect to their prediction performance. This makes it important to consider the marker correlation structure for planning such a study. Because of the complexity, a simulation approach may be required to adequately assess sample size or other aspects, such as the choice of a performance measure. Methods In a simulation study based on real data, we investigated how to generate covariates with realistic distributions and what generating model should be used for the outcome, aiming to determine the least amount of information and complexity needed to obtain realistic results. As a basis for the simulation a large epidemiological cohort study, the Gutenberg Health Study was used. The added value of markers was quantified and ranked in subsampling data sets of this population data, and simulation approaches were judged by the quality of the ranking. One of the evaluated approaches, the random forest, requires original data at the individual level. Therefore, also the effect of the size of a pilot study for random forest based simulation was investigated. Results We found that simple logistic regression models failed to adequately generate realistic data, even with extensions such as interaction terms or non-linear effects. The random forest approach was seen to be more appropriate for simulation of complex data structures. Pilot studies starting at about 250 observations were seen to provide a reasonable level of information for this approach. Conclusions We advise to avoid oversimplified regression models for simulation, in particular when focusing on multivariable research questions. More generally

  18. Structural insights into SUN-KASH complexes across the nuclear envelope

    Institute of Scientific and Technical Information of China (English)

    Wenjia Wang; Zhaocai Zhou; Zhubing Shi; Shi Jiao; Cuicui Chen; Huizhen Wang; Guoguang Liu; Qiang Wang; Yun Zhao; Mark I Greene

    2012-01-01

    Linker of the nucleoskeleton and the cytoskeleton (LINC) complexes are composed of SUN and KASH domaincontaining proteins and bridge the inner and outer membranes of the nuclear envelope.LINC complexes play critical roles in nuclear positioning,cell polarization and cellular stiffness.Previously,we reported the homotrimeric structure of human SUN2.We have now determined the crystal structure of the human SUN2-KASH complex.In the complex structure,the SUN domain homotrimer binds to three independent "hook"-like KASH peptides.The overall conformation of the SUN domain in the complex closely resembles the SUN domain in its apo state.A major conformational change involves the AA'-loop of KASH-bound SUN domain,which rearranges to form a mini β-sheet that interacts with the KASH peptide.The PPPT motif of the KASH domain fits tightly into a hydrophobic pocket on the homotrimeric interface of the SUN domain,which we termed the BI-pocket.Moreover,two adjacent protomers of the SUN domain homotrimer sandwich the KASH domain by hydrophobic interaction and hydrogen bonding.Mutations of these binding sites disrupt or reduce the association between the SUN and KASH domains in vitro.In addition,transfection of wild-type,but not mutant,SUN2 promotes cell migration in Ovcar-3 cells.These results provide a structural model of the LINC complex,which is essential for additional study of the physical and functional coupling between the cytoplasm and the nucleoplasm.

  19. Prediction of Biomolecular Complexes

    KAUST Repository

    Vangone, Anna; Oliva, Romina; Cavallo, Luigi; Bonvin, Alexandre M. J. J.

    2017-01-01

    Almost all processes in living organisms occur through specific interactions between biomolecules. Any dysfunction of those interactions can lead to pathological events. Understanding such interactions is therefore a crucial step in the investigation of biological systems and a starting point for drug design. In recent years, experimental studies have been devoted to unravel the principles of biomolecular interactions; however, due to experimental difficulties in solving the three-dimensional (3D) structure of biomolecular complexes, the number of available, high-resolution experimental 3D structures does not fulfill the current needs. Therefore, complementary computational approaches to model such interactions are necessary to assist experimentalists since a full understanding of how biomolecules interact (and consequently how they perform their function) only comes from 3D structures which provide crucial atomic details about binding and recognition processes. In this chapter we review approaches to predict biomolecular complexesBiomolecular complexes, introducing the concept of molecular dockingDocking, a technique which uses a combination of geometric, steric and energetics considerations to predict the 3D structure of a biological complex starting from the individual structures of its constituent parts. We provide a mini-guide about docking concepts, its potential and challenges, along with post-docking analysis and a list of related software.

  20. Prediction of Biomolecular Complexes

    KAUST Repository

    Vangone, Anna

    2017-04-12

    Almost all processes in living organisms occur through specific interactions between biomolecules. Any dysfunction of those interactions can lead to pathological events. Understanding such interactions is therefore a crucial step in the investigation of biological systems and a starting point for drug design. In recent years, experimental studies have been devoted to unravel the principles of biomolecular interactions; however, due to experimental difficulties in solving the three-dimensional (3D) structure of biomolecular complexes, the number of available, high-resolution experimental 3D structures does not fulfill the current needs. Therefore, complementary computational approaches to model such interactions are necessary to assist experimentalists since a full understanding of how biomolecules interact (and consequently how they perform their function) only comes from 3D structures which provide crucial atomic details about binding and recognition processes. In this chapter we review approaches to predict biomolecular complexesBiomolecular complexes, introducing the concept of molecular dockingDocking, a technique which uses a combination of geometric, steric and energetics considerations to predict the 3D structure of a biological complex starting from the individual structures of its constituent parts. We provide a mini-guide about docking concepts, its potential and challenges, along with post-docking analysis and a list of related software.

  1. Survey of large protein complexes D. vulgaris reveals great structural diversity

    Energy Technology Data Exchange (ETDEWEB)

    Han, B.-G.; Dong, M.; Liu, H.; Camp, L.; Geller, J.; Singer, M.; Hazen, T. C.; Choi, M.; Witkowska, H. E.; Ball, D. A.; Typke, D.; Downing, K. H.; Shatsky, M.; Brenner, S. E.; Chandonia, J.-M.; Biggin, M. D.; Glaeser, R. M.

    2009-08-15

    An unbiased survey has been made of the stable, most abundant multi-protein complexes in Desulfovibrio vulgaris Hildenborough (DvH) that are larger than Mr {approx} 400 k. The quaternary structures for 8 of the 16 complexes purified during this work were determined by single-particle reconstruction of negatively stained specimens, a success rate {approx}10 times greater than that of previous 'proteomic' screens. In addition, the subunit compositions and stoichiometries of the remaining complexes were determined by biochemical methods. Our data show that the structures of only two of these large complexes, out of the 13 in this set that have recognizable functions, can be modeled with confidence based on the structures of known homologs. These results indicate that there is significantly greater variability in the way that homologous prokaryotic macromolecular complexes are assembled than has generally been appreciated. As a consequence, we suggest that relying solely on previously determined quaternary structures for homologous proteins may not be sufficient to properly understand their role in another cell of interest.

  2. NMR study of structure of lanthanide complexes in solution

    International Nuclear Information System (INIS)

    Choppin, G.R.

    1976-01-01

    The diagnostic value PMR studies of diamagnetic lanthanide complexes to define the nature of the species in the lanthanide-pyruvate system is discussed. The use of NMR spectra of both diamagnetic and paramagnetic lanthanide complexes to obtain detailed structural information is reviewed

  3. Radiochemical data collected on events from which radioactivity escaped beyond the borders of the Nevada test range complex

    International Nuclear Information System (INIS)

    Hicks, H.G.

    1981-01-01

    This report identifies all nuclear events in Nevada that are known to have sent radioactivity beyond the borders of the test range complex. There have been 177 such tests, representing seven different types: nuclear detonations in the atmosphere, nuclear excavation events, nuclear safety events, underground nuclear events that inadvertently seeped or vented to the atmosphere, dispersion of plutonium and/or uranium by chemical high explosives, nuclear rocket engine tests, and nuclear ramjet engine tests. The source term for each of these events is given, together with the data base from which it was derived (except where the data are classified). The computer programs used for organizing and processing the data base and calculating radionuclide production are described and included, together with the input and output data and details of the calculations. This is the basic formation needed to make computer modeling studies of the fallout from any of these 177 events

  4. Evidence that the assembly of the yeast cytochrome bc1 complex involves the formation of a large core structure in the inner mitochondrial membrane.

    Science.gov (United States)

    Zara, Vincenzo; Conte, Laura; Trumpower, Bernard L

    2009-04-01

    The assembly status of the cytochrome bc(1) complex has been analyzed in distinct yeast deletion strains in which genes for one or more of the bc(1) subunits were deleted. In all the yeast strains tested, a bc(1) sub-complex of approximately 500 kDa was found when the mitochondrial membranes were analyzed by blue native electrophoresis. The subsequent molecular characterization of this sub-complex, carried out in the second dimension by SDS/PAGE and immunodecoration, revealed the presence of the two catalytic subunits, cytochrome b and cytochrome c(1), associated with the noncatalytic subunits core protein 1, core protein 2, Qcr7p and Qcr8p. Together, these bc(1) subunits build up the core structure of the cytochrome bc(1) complex, which is then able to sequentially bind the remaining subunits, such as Qcr6p, Qcr9p, the Rieske iron-sulfur protein and Qcr10p. This bc(1) core structure may represent a true assembly intermediate during the maturation of the bc(1) complex; first, because of its wide distribution in distinct yeast deletion strains and, second, for its characteristics of stability, which resemble those of the intact homodimeric bc(1) complex. By contrast, the bc(1) core structure is unable to interact with the cytochrome c oxidase complex to form respiratory supercomplexes. The characterization of this novel core structure of the bc(1) complex provides a number of new elements clarifying the molecular events leading to the maturation of the yeast cytochrome bc(1) complex in the inner mitochondrial membrane.

  5. Identifying three-dimensional structures of autophosphorylation complexes in crystals of protein kinases

    Science.gov (United States)

    Xu, Qifang; Malecka, Kimberly L.; Fink, Lauren; Jordan, E. Joseph; Duffy, Erin; Kolander, Samuel; Peterson, Jeffrey; Dunbrack, Roland L.

    2016-01-01

    Protein kinase autophosphorylation is a common regulatory mechanism in cell signaling pathways. Crystal structures of several homomeric protein kinase complexes have a serine, threonine, or tyrosine autophosphorylation site of one kinase monomer located in the active site of another monomer, a structural complex that we call an “autophosphorylation complex.” We developed and applied a structural bioinformatics method to identify all such autophosphorylation kinase complexes in X-ray crystallographic structures in the Protein Data Bank (PDB). We identified 15 autophosphorylation complexes in the PDB, of which 5 complexes had not previously been described in the publications describing the crystal structures. These 5 consist of tyrosine residues in the N-terminal juxtamembrane regions of colony stimulating factor 1 receptor (CSF1R, Tyr561) and EPH receptor A2 (EPHA2, Tyr594), tyrosine residues in the activation loops of the SRC kinase family member LCK (Tyr394) and insulin-like growth factor 1 receptor (IGF1R, Tyr1166), and a serine in a nuclear localization signal region of CDC-like kinase 2 (CLK2, Ser142). Mutations in the complex interface may alter autophosphorylation activity and contribute to disease; therefore we mutated residues in the autophosphorylation complex interface of LCK and found that two mutations impaired autophosphorylation (T445V and N446A) and mutation of Pro447 to Ala, Gly, or Leu increased autophosphorylation. The identified autophosphorylation sites are conserved in many kinases, suggesting that, by homology, these complexes may provide insight into autophosphorylation complex interfaces of kinases that are relevant drug targets. PMID:26628682

  6. Solving complex and disordered surface structures with electron diffraction

    International Nuclear Information System (INIS)

    Van Hove, M.A.

    1987-10-01

    The past of surface structure determination with low-energy electron diffraction (LEED) will be briefly reviewed, setting the stage for a discussion of recent and future developments. The aim of these developments is to solve complex and disordered surface structures. Some efficient solutions to the theoretical and experimental problems will be presented. Since the theoretical problems dominate, the emphasis will be on theoretical approaches to the calculation of the multiple scattering of electrons through complex and disordered surfaces. 49 refs., 13 figs., 1 tab

  7. Performance Analysis with Network-Enhanced Complexities: On Fading Measurements, Event-Triggered Mechanisms, and Cyber Attacks

    Directory of Open Access Journals (Sweden)

    Derui Ding

    2014-01-01

    Full Text Available Nowadays, the real-world systems are usually subject to various complexities such as parameter uncertainties, time-delays, and nonlinear disturbances. For networked systems, especially large-scale systems such as multiagent systems and systems over sensor networks, the complexities are inevitably enhanced in terms of their degrees or intensities because of the usage of the communication networks. Therefore, it would be interesting to (1 examine how this kind of network-enhanced complexities affects the control or filtering performance; and (2 develop some suitable approaches for controller/filter design problems. In this paper, we aim to survey some recent advances on the performance analysis and synthesis with three sorts of fashionable network-enhanced complexities, namely, fading measurements, event-triggered mechanisms, and attack behaviors of adversaries. First, these three kinds of complexities are introduced in detail according to their engineering backgrounds, dynamical characteristic, and modelling techniques. Then, the developments of the performance analysis and synthesis issues for various networked systems are systematically reviewed. Furthermore, some challenges are illustrated by using a thorough literature review and some possible future research directions are highlighted.

  8. Structure-function relationship in complex brain networks expressed by hierarchical synchronization

    International Nuclear Information System (INIS)

    Zhou Changsong; Zemanova, Lucia; Zamora-Lopez, Gorka; Hilgetag, Claus C; Kurths, Juergen

    2007-01-01

    The brain is one of the most complex systems in nature, with a structured complex connectivity. Recently, large-scale corticocortical connectivities, both structural and functional, have received a great deal of research attention, especially using the approach of complex network analysis. Understanding the relationship between structural and functional connectivity is of crucial importance in neuroscience. Here we try to illuminate this relationship by studying synchronization dynamics in a realistic anatomical network of cat cortical connectivity. We model the nodes (cortical areas) by a neural mass model (population model) or by a subnetwork of interacting excitable neurons (multilevel model). We show that if the dynamics is characterized by well-defined oscillations (neural mass model and subnetworks with strong couplings), the synchronization patterns are mainly determined by the node intensity (total input strengths of a node) and the detailed network topology is rather irrelevant. On the other hand, the multilevel model with weak couplings displays more irregular, biologically plausible dynamics, and the synchronization patterns reveal a hierarchical cluster organization in the network structure. The relationship between structural and functional connectivity at different levels of synchronization is explored. Thus, the study of synchronization in a multilevel complex network model of cortex can provide insights into the relationship between network topology and functional organization of complex brain networks

  9. Structure-function relationship in complex brain networks expressed by hierarchical synchronization

    Energy Technology Data Exchange (ETDEWEB)

    Zhou Changsong [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany); Zemanova, Lucia [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany); Zamora-Lopez, Gorka [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany); Hilgetag, Claus C [Jacobs University Bremen, Campus Ring 6, Rm 116, D-28759 Bremen (Germany); Kurths, Juergen [Institute of Physics, University of Potsdam, PF 601553, 14415 Potsdam (Germany)

    2007-06-15

    The brain is one of the most complex systems in nature, with a structured complex connectivity. Recently, large-scale corticocortical connectivities, both structural and functional, have received a great deal of research attention, especially using the approach of complex network analysis. Understanding the relationship between structural and functional connectivity is of crucial importance in neuroscience. Here we try to illuminate this relationship by studying synchronization dynamics in a realistic anatomical network of cat cortical connectivity. We model the nodes (cortical areas) by a neural mass model (population model) or by a subnetwork of interacting excitable neurons (multilevel model). We show that if the dynamics is characterized by well-defined oscillations (neural mass model and subnetworks with strong couplings), the synchronization patterns are mainly determined by the node intensity (total input strengths of a node) and the detailed network topology is rather irrelevant. On the other hand, the multilevel model with weak couplings displays more irregular, biologically plausible dynamics, and the synchronization patterns reveal a hierarchical cluster organization in the network structure. The relationship between structural and functional connectivity at different levels of synchronization is explored. Thus, the study of synchronization in a multilevel complex network model of cortex can provide insights into the relationship between network topology and functional organization of complex brain networks.

  10. Multi-frequency complex network from time series for uncovering oil-water flow structure.

    Science.gov (United States)

    Gao, Zhong-Ke; Yang, Yu-Xuan; Fang, Peng-Cheng; Jin, Ning-De; Xia, Cheng-Yi; Hu, Li-Dan

    2015-02-04

    Uncovering complex oil-water flow structure represents a challenge in diverse scientific disciplines. This challenge stimulates us to develop a new distributed conductance sensor for measuring local flow signals at different positions and then propose a novel approach based on multi-frequency complex network to uncover the flow structures from experimental multivariate measurements. In particular, based on the Fast Fourier transform, we demonstrate how to derive multi-frequency complex network from multivariate time series. We construct complex networks at different frequencies and then detect community structures. Our results indicate that the community structures faithfully represent the structural features of oil-water flow patterns. Furthermore, we investigate the network statistic at different frequencies for each derived network and find that the frequency clustering coefficient enables to uncover the evolution of flow patterns and yield deep insights into the formation of flow structures. Current results present a first step towards a network visualization of complex flow patterns from a community structure perspective.

  11. Event recognition by detrended fluctuation analysis: An application to Teide-Pico Viejo volcanic complex, Tenerife, Spain

    International Nuclear Information System (INIS)

    Del Pin, Enrico; Carniel, Roberto; Tarraga, Marta

    2008-01-01

    In this work we investigate the application of the detrended fluctuation analysis (DFA) to seismic data recorded in the island of Tenerife (Canary Islands, Spain) during the month of July 2004, in a phase of possible unrest of the Teide-Pico Viejo volcanic complex. Tectonic events recorded in the area are recognized and located by the Spanish national agency Instituto Geografico Nacional (IGN) and their catalogue is the only currently available dataset, whose completeness unfortunately suffers from the strong presence of anthropogenic noise. In this paper we propose the use of DFA to help to automatically identify events. The evaluation of this case study proves DFA to be a promising tool to be used for rapidly screening large seismic datasets and highlighting time windows with the potential presence of discrete events

  12. Electronic structure and driving forces in β-cyclodextrin: Diclofenac inclusion complexes

    International Nuclear Information System (INIS)

    Bogdan, Diana; Morari, C.

    2007-01-01

    We investigate the geometry and electronic structure for complexes of β-cyclodextrin with diclofenac using DFT calculations. The effect of solvent is explicitly taken into account. This investigation allows us to draw meaningful conclusions upon the stability of the complex and the nature of the driving forces leading to the complexation process. In particular we emphasize the role of the water, by pointing out the changes in the solvent's electronic structure for different docking geometries

  13. Structure identification and adaptive synchronization of uncertain general complex dynamical networks

    International Nuclear Information System (INIS)

    Xu Yuhua; Zhou Wuneng; Fang Jian'an; Lu Hongqian

    2009-01-01

    This Letter proposes an approach to identify the topological structure and unknown parameters for uncertain general complex networks simultaneously. By designing effective adaptive controllers, we achieve synchronization between two complex networks. The unknown network topological structure and system parameters of uncertain general complex dynamical networks are identified simultaneously in the process of synchronization. Several useful criteria for synchronization are given. Finally, an illustrative example is presented to demonstrate the application of the theoretical results.

  14. Structure identification and adaptive synchronization of uncertain general complex dynamical networks

    Energy Technology Data Exchange (ETDEWEB)

    Xu Yuhua, E-mail: yuhuaxu2004@163.co [College of Information Science and Technology, Donghua University, Shanghai 201620 (China) and Department of Maths, Yunyang Teacher' s College, Hubei 442000 (China); Zhou Wuneng, E-mail: wnzhou@163.co [College of Information Science and Technology, Donghua University, Shanghai 201620 (China); Fang Jian' an [College of Information Science and Technology, Donghua University, Shanghai 201620 (China); Lu Hongqian [Shandong Institute of Light Industry, Shandong Jinan 250353 (China)

    2009-12-28

    This Letter proposes an approach to identify the topological structure and unknown parameters for uncertain general complex networks simultaneously. By designing effective adaptive controllers, we achieve synchronization between two complex networks. The unknown network topological structure and system parameters of uncertain general complex dynamical networks are identified simultaneously in the process of synchronization. Several useful criteria for synchronization are given. Finally, an illustrative example is presented to demonstrate the application of the theoretical results.

  15. A new entropy based method for computing software structural complexity

    CERN Document Server

    Roca, J L

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relation...

  16. Nanofluidic structures with complex three-dimensional surfaces

    International Nuclear Information System (INIS)

    Stavis, Samuel M; Gaitan, Michael; Strychalski, Elizabeth A

    2009-01-01

    Nanofluidic devices have typically explored a design space of patterns limited by a single nanoscale structure depth. A method is presented here for fabricating nanofluidic structures with complex three-dimensional (3D) surfaces, utilizing a single layer of grayscale photolithography and standard integrated circuit manufacturing tools. This method is applied to construct nanofluidic devices with numerous (30) structure depths controlled from ∼10 to ∼620 nm with an average standard deviation of 1 cm. A prototype 3D nanofluidic device is demonstrated that implements size exclusion of rigid nanoparticles and variable nanoscale confinement and deformation of biomolecules.

  17. DNA complexes with Ni nanoparticles: structural and functional properties

    Energy Technology Data Exchange (ETDEWEB)

    Tatarinova, Olga N.; Smirnov, Igor P. [Research Institute for Physico-Chemical Medicine of the Federal Medical-Biological Agency of the Russian Federation (Russian Federation); Safenkova, Irina V. [A.N. Bach Institute of Biochemistry (Russian Federation); Varizhuk, Anna M.; Pozmogova, Galina E., E-mail: pozmge@gmail.com [Research Institute for Physico-Chemical Medicine of the Federal Medical-Biological Agency of the Russian Federation (Russian Federation)

    2012-10-15

    Supramolecular complexes of biopolymers based on magnetic nanoparticles play an important role in creation of biosensors, implementation of theragnostic and gene therapeutic methods and biosafety evaluation. We investigated the impact of DNA interactions with nanoparticles of nickel (nNi) on the integrity and functionality of DNA. Data obtained by mass spectrometry, electrophoresis, TEM and AFM microscopy techniques, bacterial transformation, and real-time PCR provide evidence that ssDNA and plasmid DNA (pDNA) efficiently form complexes with nNi. AFM data suggest that the complexes are necklace-type structures, in which nanoparticles are randomly distributed along the DNA chains, rather than highly entangled clot-type structures. After desorption, observed DNA characteristics in bioanalytical and biological systems remain unchanged. Only supercoiled pDNA was nicked, but remained, as well as a plasmid-nNi complex, active in expression vector assays. These results are very important for creation of new methods of DNA immobilization and controlled manipulation.

  18. DNA complexes with Ni nanoparticles: structural and functional properties

    International Nuclear Information System (INIS)

    Tatarinova, Olga N.; Smirnov, Igor P.; Safenkova, Irina V.; Varizhuk, Anna M.; Pozmogova, Galina E.

    2012-01-01

    Supramolecular complexes of biopolymers based on magnetic nanoparticles play an important role in creation of biosensors, implementation of theragnostic and gene therapeutic methods and biosafety evaluation. We investigated the impact of DNA interactions with nanoparticles of nickel (nNi) on the integrity and functionality of DNA. Data obtained by mass spectrometry, electrophoresis, TEM and AFM microscopy techniques, bacterial transformation, and real-time PCR provide evidence that ssDNA and plasmid DNA (pDNA) efficiently form complexes with nNi. AFM data suggest that the complexes are necklace-type structures, in which nanoparticles are randomly distributed along the DNA chains, rather than highly entangled clot-type structures. After desorption, observed DNA characteristics in bioanalytical and biological systems remain unchanged. Only supercoiled pDNA was nicked, but remained, as well as a plasmid–nNi complex, active in expression vector assays. These results are very important for creation of new methods of DNA immobilization and controlled manipulation.

  19. Wave propagation in complex structures with LEGO

    NARCIS (Netherlands)

    Lancellotti, V.; Hon, de B.P.; Tijhuis, A.G.

    2012-01-01

    We present the extension of the linear embedding via Green's operators (LEGO) scheme to problems that involve elementary sources localized inside complex structures made of different dielectric media with inclusions. We show how this new feature allows solving problems of wave propagation within,

  20. Complex Parts, Complex Data: Why You Need to Understand What Radiation Single Event Testing Data Does and Doesn't Show and the Implications Thereof

    Science.gov (United States)

    LaBel, Kenneth A.; Berg, Melanie D.

    2015-01-01

    Electronic parts (integrated circuits) have grown in complexity such that determining all failure modes and risks from single particle event testing is impossible. In this presentation, the authors will present why this is so and provide some realism on what this means. Its all about understanding actual risks and not making assumptions.

  1. Reaction-diffusion controlled growth of complex structures

    Science.gov (United States)

    Noorduin, Willem; Mahadevan, L.; Aizenberg, Joanna

    2013-03-01

    Understanding how the emergence of complex forms and shapes in biominerals came about is both of fundamental and practical interest. Although biomineralization processes and organization strategies to give higher order architectures have been studied extensively, synthetic approaches to mimic these self-assembled structures are highly complex and have been difficult to emulate, let alone replicate. The emergence of solution patterns has been found in reaction-diffusion systems such as Turing patterns and the BZ reaction. Intrigued by this spontaneous formation of complexity we explored if similar processes can lead to patterns in the solid state. We here identify a reaction-diffusion system in which the shape of the solidified products is a direct readout of the environmental conditions. Based on insights in the underlying mechanism, we developed a toolbox of engineering strategies to deterministically sculpt patterns and shapes, and combine different morphologies to create a landscape of hierarchical multi scale-complex tectonic architectures with unprecedented levels of complexity. These findings may hold profound implications for understanding, mimicking and ultimately expanding upon nature's morphogenesis strategies, allowing the synthesis of advanced highly complex microscale materials and devices. WLN acknowledges the Netherlands Organization for Scientific Research for financial support

  2. Crystal structure of the complex of carboxypeptidase A with a strongly bound phosphonate in a new crystalline form: comparison with structures of other complexes.

    Science.gov (United States)

    Kim, H; Lipscomb, W N

    1990-06-12

    O-[[(1R)-[[N-(Phenylmethoxycarbonyl)-L-alanyl]amino]ethyl] hydroxyphosphinyl]-L-3-phenyllacetate [ZAAP(O)F], an analogue of (benzyloxycarbonyl)-Ala-Ala-Phe or (benzyloxycarbonyl)-Ala-Ala-phenyllactate, binds to carboxypeptidase A with great affinity (Ki = 3 pM). Similar phosphonates have been shown to be transition-state analogues of the CPA-catalyzed hydrolysis [Hanson, J. E., Kaplan, A. P., & Bartlett, P. A. (1989) Biochemistry 28, 6294-6305]. In the present study, the structure of the complex of this phosphonate with carboxypeptidase A has been determined by X-ray crystallography to a resolution of 2.0 A. The complex crystallizes in the space group P2(1)2(1)2(1) with cell dimensions a = 61.9 A, b = 67.2 A, and c = 76.2 A. The structure of the complex was solved by molecular replacement. Refinement of the structure against 20,776 unique reflections between 10.0 and 2.0 A yields a crystallographic residual of 0.193, including 140 water molecules. The two phosphinyl oxygens of the inhibitor bind to the active-site zinc at 2.2 A on the electrophilic (Arg-127) side and 3.1 A on the nucleophilic (Glu-270) side. Various features of the binding mode of this phosphonate inhibitor are consistent with the hypothesis that carboxypeptidase A catalyzed hydrolysis proceeds through a general-base mechanism in which the carbonyl carbon of the substrate is attacked by Zn-hydroxyl (or Zn-water). An unexpected feature of the bound inhibitor, the cis carbamoyl ester bond at the benzyloxycarbonyl linkage to alanine, allows the benzyloxycarbonyl phenyl ring of the inhibitor to interact favorably with Tyr-198. This complex structure is compared with previous structures of carboxypeptidase A, including the complexes with the potato inhibitor, a hydrated keto methylene substrate analogue, and a phosphonamidate inhibitor. Comparisons are also made with the complexes of thermolysin with some phosphonamidate inhibitors.

  3. The structural architecture of the Los Humeros volcanic complex and geothermal field, Trans-Mexican Volcanic Belt, Central Mexico

    Science.gov (United States)

    Norini, Gianluca; Groppelli, Gianluca; Sulpizio, Roberto; Carrasco Núñez, Gerardo; Davila Harris, Pablo

    2014-05-01

    The development of geothermal energy in Mexico is a very important goal, given the presence of a large heat anomaly, associated with the Trans-Mexican Volcanic Belt, the renewability of the resource and the low environmental impact. The Quaternary Los Humeros volcanic complex is an important geothermal target, whose evolution involved at least two caldera events, that alternated with other explosive and effusive activity. The first caldera forming event was the 460 ka eruption that produced the Xaltipan ignimbrite and formed a 15-20 km wide caldera. The second collapse event occurred 100 ka with the formation of the Zaragoza ignimbrite and a nested 8-10 km wide caldera. The whole volcano structure, the style of the collapses and the exact location of the calderas scarps and ring faults are still a matter of debate. The Los Humeros volcano hosts the productive Los Humeros Geothermal Field, with an installed capacity of 40 MW and additional 75 MW power plants under construction. Recent models of the geothermal reservoir predict the existence of at least two reservoirs in the geothermal system, separated by impermeable rock units. Hydraulic connectivity and hydrothermal fluids circulation occurs through faults and fractures, allowing deep steam to ascend while condensate flows descend. As a consequence, the plans for the exploration and exploitation of the geothermal reservoir have been based on the identification of the main channels for the circulation of hydrothermal fluids, constituted by faults, so that the full comprehension of the structural architecture of the caldera is crucial to improve the efficiency and minimize the costs of the geothermal field operation. In this study, we present an analysis of the Los Humeros volcanic complex focused on the Quaternary tectonic and volcanotectonics features, like fault scarps and aligned/elongated monogenetic volcanic centres. Morphostructural analysis and field mapping reveal the geometry, kinematics and dynamics of

  4. The Similar Structures and Control Problems of Complex Systems

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    In this paper, the naturally evolving complex systems, such as biotic and social ones, are considered. Focusing on their structures, a feature is noteworthy, i.e., the similarity in structures. The relations between the functions and behaviors of these systems and their similar structures will be studied. Owing to the management of social systems and the course of evolution of biotic systems may be regarded as control processes, the researches will be within the scope of control problems. Moreover, since it is difficult to model for biotic and social systems, it will start with the control problems of complex systems, possessing similar structures, in engineering.The obtained results show that for either linear or nonlinear systems and for a lot of control problemssimilar structures lead to a series of simplifications. In general, the original system may be decomposed into reduced amount of subsystems with lower dimensions and simpler structures. By virtue of such subsystems, the control problems of original system can be solved more simply.At last, it turns round to observe the biotic and social systems and some analyses are given.

  5. Electronic structure and driving forces in {beta}-cyclodextrin: Diclofenac inclusion complexes

    Energy Technology Data Exchange (ETDEWEB)

    Bogdan, Diana [National Institute for Research and Development of Isotopic and Molecular Technologies, Donath street 71-103, 400293 Cluj-Napoca (Romania); Morari, C. [National Institute for Research and Development of Isotopic and Molecular Technologies, Donath street 71-103, 400293 Cluj-Napoca (Romania)]. E-mail: cristim@s3.itim-cj.ro

    2007-07-02

    We investigate the geometry and electronic structure for complexes of {beta}-cyclodextrin with diclofenac using DFT calculations. The effect of solvent is explicitly taken into account. This investigation allows us to draw meaningful conclusions upon the stability of the complex and the nature of the driving forces leading to the complexation process. In particular we emphasize the role of the water, by pointing out the changes in the solvent's electronic structure for different docking geometries.

  6. Analysis hierarchical model for discrete event systems

    Science.gov (United States)

    Ciortea, E. M.

    2015-11-01

    The This paper presents the hierarchical model based on discrete event network for robotic systems. Based on the hierarchical approach, Petri network is analysed as a network of the highest conceptual level and the lowest level of local control. For modelling and control of complex robotic systems using extended Petri nets. Such a system is structured, controlled and analysed in this paper by using Visual Object Net ++ package that is relatively simple and easy to use, and the results are shown as representations easy to interpret. The hierarchical structure of the robotic system is implemented on computers analysed using specialized programs. Implementation of hierarchical model discrete event systems, as a real-time operating system on a computer network connected via a serial bus is possible, where each computer is dedicated to local and Petri model of a subsystem global robotic system. Since Petri models are simplified to apply general computers, analysis, modelling, complex manufacturing systems control can be achieved using Petri nets. Discrete event systems is a pragmatic tool for modelling industrial systems. For system modelling using Petri nets because we have our system where discrete event. To highlight the auxiliary time Petri model using transport stream divided into hierarchical levels and sections are analysed successively. Proposed robotic system simulation using timed Petri, offers the opportunity to view the robotic time. Application of goods or robotic and transmission times obtained by measuring spot is obtained graphics showing the average time for transport activity, using the parameters sets of finished products. individually.

  7. On dependence of stability of lanthanum complexes with aminopolycarboxylic acids on the complex structure

    International Nuclear Information System (INIS)

    Poluehktov, N.S.; Meshkova, S.B.; Danilkovich, M.M.; Topilova, Z.M.

    1985-01-01

    Regularities in changes of stability constants of lanthanum complexes with aminopolycarboxylic acids (APA) versus their structure are studied, The stability of lathanum-APA complexes depends mainly on the number of carboxyl groups in a ligand molecule. At that, the highest stability constant is characteristic of a complex with a ligand, containing 3 nitrogen atoms and 5 carboxyl groups, in the presenoe of which the lanthanum ion coordination sphere gets satupated. The oxyethy group introduction into a ligand molecule also improves the lanthanum complex stability but to a lesser degree than during the introduction of a carboxyl group. The number of nitrogen atoms in a ligand polecule affects insignificantly the complex stability constant value, and the elongation of a chain of CH 2 groups, separating nitrogen atoms, reduces the constant to a -0.6 power

  8. Spinors in euclidean field theory, complex structures and discrete symmetries

    International Nuclear Information System (INIS)

    Wetterich, C.

    2011-01-01

    We discuss fermions for arbitrary dimensions and signature of the metric, with special emphasis on euclidean space. Generalized Majorana spinors are defined for d=2,3,4,8,9mod8, independently of the signature. These objects permit a consistent analytic continuation of Majorana spinors in Minkowski space to euclidean signature. Compatibility of charge conjugation with complex conjugation requires for euclidean signature a new complex structure which involves a reflection in euclidean time. The possible complex structures for Minkowski and euclidean signature can be understood in terms of a modulo two periodicity in the signature. The concepts of a real action and hermitean observables depend on the choice of the complex structure. For a real action the expectation values of all hermitean multi-fermion observables are real. This holds for arbitrary signature, including euclidean space. In particular, a chemical potential is compatible with a real action for the euclidean theory. We also discuss the discrete symmetries of parity, time reversal and charge conjugation for arbitrary dimension and signature.

  9. Searching for new thermoelectrics in chemically and structurally complex bismuth chalcogenides

    Energy Technology Data Exchange (ETDEWEB)

    Chung, D Y; Hogan, T; Schindler, J; Iordanidis, L; Brazis, P; Kannewurf, C R; Chen, B; Uher, C; Kanatzidis, M G

    1997-07-01

    A solid state chemistry synthetic approach towards identifying new materials with potentially superior thermoelectric properties is presented. Materials with complex compositions and structures also have complex electronic structures which may give rise to high thermoelectric powers and at the same time possess low thermal conductivities. The structures and thermoelectric properties of several new promising compounds with K-Bi-Se, K-Bi-S, Ba-Bi-Te, Cs-Bi-Te, and Rb-bi-Te are reported.

  10. Membranes linked by trans-SNARE complexes require lipids prone to non-bilayer structure for progression to fusion.

    Science.gov (United States)

    Zick, Michael; Stroupe, Christopher; Orr, Amy; Douville, Deborah; Wickner, William T

    2014-01-01

    Like other intracellular fusion events, the homotypic fusion of yeast vacuoles requires a Rab GTPase, a large Rab effector complex, SNARE proteins which can form a 4-helical bundle, and the SNARE disassembly chaperones Sec17p and Sec18p. In addition to these proteins, specific vacuole lipids are required for efficient fusion in vivo and with the purified organelle. Reconstitution of vacuole fusion with all purified components reveals that high SNARE levels can mask the requirement for a complex mixture of vacuole lipids. At lower, more physiological SNARE levels, neutral lipids with small headgroups that tend to form non-bilayer structures (phosphatidylethanolamine, diacylglycerol, and ergosterol) are essential. Membranes without these three lipids can dock and complete trans-SNARE pairing but cannot rearrange their lipids for fusion. DOI: http://dx.doi.org/10.7554/eLife.01879.001.

  11. Polyacrylic acids–bovine serum albumin complexation: Structure and dynamics

    International Nuclear Information System (INIS)

    Othman, Mohamed; Aschi, Adel; Gharbi, Abdelhafidh

    2016-01-01

    The study of the mixture of BSA with polyacrylic acids at different masses versus pH allowed highlighting the existence of two regimes of weak and strong complexation. These complexes were studied in diluted regime concentration, by turbidimetry, dynamic light scattering (DLS), zeta-potential measurements and nuclear magnetic resonance (NMR). We have followed the pH effect on the structure and properties of the complex. This allowed refining the interpretation of the phase diagram and understanding the observed phenomena. The NMR measurements allowed probing the dynamics of the constituents versus the pH. The computational method was used to precisely determine the electrostatic potential of BSA and how the polyelectrolyte binds to it at different pH. - Highlights: • Influence of physico-chemical parameters on the electrostatic interactions in the complex system (polyelectrolyte/protein). • Stabilization and encapsulation of biological macromolecules solution by mean of polyelectrolyte. • Properties and structure of mixture obtained by screening the charges of globular protein and at different masses of polyacrylic acids. • Dynamic of the constituents formed by complexes particles. • Evaluation of the electrostatic properties of bovine serum albumin versus pH through solution of the Poisson-Boltzmann equation.

  12. The showerfront time-structure of ''anomalous muon'' events associated with Hercules X-1

    International Nuclear Information System (INIS)

    Alexandreas, D.E.; Allen, R.C.; Biller, S.D.; Dion, G.M.; Lu, X-Q.; Vishwanath, P.R.; Yodh, G.B.; Berley, D.; Chang, C.Y.; Dingus, B.L.; Dion, C.; Goodman, J.A.; Gupta, S.K.; Haines, T.J.; Kwok, P.W.; Stark, M.J.; Burman, R.L.; Hoffman, C.M.; Lloyd-Evans, J.; Nagle, D.E.; Potter, M.E.; Sandberg, V.D.; Zhang, W.P.; Cady, D.R.; Ellsworth, R.W.; Krakauer, D.A.; Talaga, R.L.

    1990-01-01

    The 11 ''in-phase'' source events from the 1986 muon-rich bursts associated with Hercules X-1 (previously reported by this group) have been studied for indications of further anomalous behavior. The most significant effect observed resulted from an analysis of the showerfront time-structures of these events. This analysis was then applied a priori to the rest of the source day, where an additional ∼9 signal events are expected to remain. The same effect was observed at a chance probability level of ∼0.1%. 1 ref., 7 figs

  13. Intelligent monitoring and fault diagnosis for ATLAS TDAQ: a complex event processing solution

    CERN Document Server

    Magnoni, Luca; Luppi, Eleonora

    Effective monitoring and analysis tools are fundamental in modern IT infrastructures to get insights on the overall system behavior and to deal promptly and effectively with failures. In recent years, Complex Event Processing (CEP) technologies have emerged as effective solutions for information processing from the most disparate fields: from wireless sensor networks to financial analysis. This thesis proposes an innovative approach to monitor and operate complex and distributed computing systems, in particular referring to the ATLAS Trigger and Data Acquisition (TDAQ) system currently in use at the European Organization for Nuclear Research (CERN). The result of this research, the AAL project, is currently used to provide ATLAS data acquisition operators with automated error detection and intelligent system analysis. The thesis begins by describing the TDAQ system and the controlling architecture, with a focus on the monitoring infrastructure and the expert system used for error detection and automated reco...

  14. Vibrational spectroscopy and structural analysis of complex uranium compounds (review)

    International Nuclear Information System (INIS)

    Umreiko, D.S.; Nikanovich, M.V.

    1985-01-01

    The paper reports on the combined application of experimental and theoretical methods of vibrational spectroscopy together with low-temperature luminescence data to determine the characteristic features of the formation and structure of complex systems, not only containing ligands directly coordinated to the CA uranium, but also associated with the extraspherical polyatomic electrically charged particles: organic cations. These include uranyl complexes and heterocyclical amines. Studied here were compounds of tetra-halouranylates with pyridine and its derivates, as well as dipyridyl, quinoline and phenanthroline. Structural schemes are also proposed for other uranyl complexes with protonated heterocyclical amines with a more complicated composition, which correctly reflect their spectroscopic properties

  15. Photonic crystals, light manipulation, and imaging in complex nematic structures

    Science.gov (United States)

    Ravnik, Miha; Å timulak, Mitja; Mur, Urban; Čančula, Miha; Čopar, Simon; Žumer, Slobodan

    2016-03-01

    Three selected approaches for manipulation of light by complex nematic colloidal and non-colloidal structures are presented using different own custom developed theoretical and modelling approaches. Photonic crystals bands of distorted cholesteric liquid crystal helix and of nematic colloidal opals are presented, also revealing distinct photonic modes and density of states. Light propagation along half-integer nematic disclinations is shown with changes in the light polarization of various winding numbers. As third, simulated light transmission polarization micrographs of nematic torons are shown, offering a new insight into the complex structure characterization. Finally, this work is a contribution towards using complex soft matter in optics and photonics for advanced light manipulation.

  16. Phase behaviour and structure of stable complexes of oppositely charged polyelectrolytes

    Science.gov (United States)

    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.

  17. Preparation and structural studies on organotin(IV) complexes with flavonoids

    International Nuclear Information System (INIS)

    Nagy, L.; Christy, A.A.; Sletten, E.; Andersen, Q.M.; Edelmann, F.T.

    1998-01-01

    Fourteen complexes of di-n-butyltin(IV) 2+ cations with flavonoid glycosides (rutin, hesperidin, 2',4',3-trihydroxy-5',4-dimetoxychalkone 4-rutinoside) and flavonoid aglycones (quercetin, morin, hesperitin and sorte flavones) were prepared. The composition of the complexes was determined by standard analytical methods. The results showed that complexes containing diorganotin(IV) 2+ moiety and the ligand in 1:1, 2:1 or 3:1 ratio are formed. The FTIR spectra were consistent with the presence of Sn-O (phenol or carbohydrate) vibration in the compounds. The structure of the complexes was measured by Moessbauer spectroscopy. Comparison of the experimental quadrupole splitting with those calculated on the basis of partial quadrupole splitting concept revealed that the complexes are of four types: with the central tin atoms surrounded by donor atoms in a purely trigonal-bipyramidal, octahedral+trigonal-bipyramidal, trigonal-bipyramidal+tetrahedral and octahedral+tetrahedral arrangement. This procedure also distinguished between the different structural isomers of both trigonal-bipyramidal and octahedral complexes. Conclusions could therefore be drawn on the factors determining which of the isomers are formed in the systems. The Moessbauer parameters obtained for organotin(IV)-flavonoid complexes were compared with those measured for organotin(IV)-carbohydrate complexes. (author)

  18. Low latitude ionospheric TEC responses to dynamical complexity quantifiers during transient events over Nigeria

    Science.gov (United States)

    Ogunsua, Babalola

    2018-04-01

    In this study, the values of chaoticity and dynamical complexity parameters for some selected storm periods in the year 2011 and 2012 have been computed. This was done using detrended TEC data sets measured from Birnin-Kebbi, Torro and Enugu global positioning system (GPS) receiver stations in Nigeria. It was observed that the significance of difference (SD) values were mostly greater than 1.96 but surprisingly lower than 1.96 in September 29, 2011. The values of the computed SD were also found to be reduced in most cases just after the geomagnetic storm with immediate recovery a day after the main phase of the storm while the values of Lyapunov exponent and Tsallis entropy remains reduced due to the influence of geomagnetic storms. It was also observed that the value of Lyapunov exponent and Tsallis entropy reveals similar variation pattern during storm period in most cases. Also recorded surprisingly were lower values of these dynamical quantifiers during the solar flare event of August 8th and 9th of the year 2011. The possible mechanisms responsible for these observations were further discussed in this work. However, our observations show that the ionospheric effects of some other possible transient events other than geomagnetic storms can also be revealed by the variation of chaoticity and dynamical complexity.

  19. Optimal map of the modular structure of complex networks

    International Nuclear Information System (INIS)

    Arenas, A; Borge-Holthoefer, J; Gomez, S; Zamora-Lopez, G

    2010-01-01

    The modular structure is pervasive in many complex networks of interactions observed in natural, social and technological sciences. Its study sheds light on the relation between the structure and the function of complex systems. Generally speaking, modules are islands of highly connected nodes separated by a relatively small number of links. Every module can have the contributions of links from any node in the network. The challenge is to disentangle these contributions to understand how the modular structure is built. The main problem is that the analysis of a certain partition into modules involves, in principle, as much data as the number of modules times the number of nodes. To confront this challenge, here we first define the contribution matrix, the mathematical object containing all the information about the partition of interest, and then we use truncated singular value decomposition to extract the best representation of this matrix in a plane. The analysis of this projection allows us to scrutinize the skeleton of the modular structure, revealing the structure of individual modules and their interrelations.

  20. Analysing the relationship between traumatic biographical events and the current structural functioning of personality.

    Science.gov (United States)

    Schiltz, L; Schiltz, J

    2008-01-01

    We present the general structure of a multi-annual research project. Our general expectancy concerns the possibilities of arts psychotherapy as a means of launching the blocked process of subjectivation with people suffering from exclusion, precarity and marginalization. The research project follows a complex research design with a sequential strategy, the first part consisting in an integrated psychosocial and clinical study using a mixed methodology. We constructed special rating scales for the analysis of the data of a semi-structured biographical interview and also for the holistic interpretation of the Rotter Blank Sentences Test, separating the associations to sentences beginning with the third and first person. The correlations between two sets of variables (biographical interview and Rotter test) were computed for the total experimental group (N=206), and for clinical subgroups. We shall analyse the matrices of correlations (Spearman's Rho) with the help of optimal scaling procedures (OVERALS). The links between traumatic biographical events and responses to the 3rd, respectively 1st person items of the Rotter test are interpreted in terms of unconscious versus conscious psychological processes and allow us analysing the expression of defence mechanisms and coping strategies. The results of the study are discussed in the light of the recent traumatogenic hypothesis of borderline functioning.

  1. Structure of valinomycin and its complexes

    Czech Academy of Sciences Publication Activity Database

    Hašek, Jindřich; Makrlík, E.; Dušek, Michal; Císařová, I.; Dohnálek, Jan; Dušková, Jarmila; Skálová, Tereza

    2009-01-01

    Roč. 16, 2a (2009), s. 30-31 ISSN 1211-5894. [Struktura - Colloquium of Czech and Slovak Crystallographic Association. Hluboká nad Vltavou, 22.06.2009-25.06.2009] R&D Projects: GA ČR GA305/07/1073; GA AV ČR IAA500500701 Institutional research plan: CEZ:AV0Z40500505; CEZ:AV0Z10100521 Keywords : valinomycin * complex * structure 8 hydration Subject RIV: CD - Macromolecular Chemistry

  2. Thermodynamics and Structure of Actinide(IV) Complexes with Nitrilotriacetic Acid

    Energy Technology Data Exchange (ETDEWEB)

    Bonin, L.; Guillaumont, D.; Jeanson, A.; Den Auwer, C.; Moisy, Ph. [CEA Marcoule, DEN, DRCP, SCPS, F-30207 Bagnols Sur Ceze (France); Grigoriev, M. [RAS, AN Frumkin Inst Phys Chem and Electrochem, Moscow 119991 (Russian Federation); Berthet, J.C. [CEA Saclay, DSM, IRAMIS, URA 331, Serv Chim Mol, CNRS, F-91191 Gif Sur Yvette (France); Hennig, C.; Scheinost, A. [Forschungszentrum Dresden Rossendorf, Inst Radiochem, D-01314 Dresden (Germany)

    2009-05-15

    Nitrilotriacetic acid, commonly known as NITA (N(CH{sub 2}CO{sub 2}H){sub 3}), can be considered a representative of the polyamino-carboxylic family. The results presented in this paper describe the thermodynamical complexation and structural investigation of An(IV) complexes with NTA in aqueous solution. In the first part, the stability constants of the An(IV) complexes (An = Pu, Np, U, and Th) have been determined by spectrophotometry. In the second part, the coordination spheres of the actinide cation in these complexes have been described using extended X-ray absorption fine structure spectroscopy and compared to the solid-state structure of (Hpy){sub 2}[U(NTA){sub 2}].H{sub 2}O. These data are further compared to quantum chemical calculations, and their evolution across the actinide series is discussed. In particular, an interpretation of the role of the nitrogen atom in the coordination mode is proposed. These results are considered to be model behavior of polyamino-carboxylic ligands such as diethylenetriamine pentaacetic acid, which is nowadays the best candidate for a chelating agent in the framework of actinide decorporation for the human body. (authors)

  3. Three-dimensional bioprinting of complex cell laden alginate hydrogel structures.

    Science.gov (United States)

    Tabriz, Atabak Ghanizadeh; Hermida, Miguel A; Leslie, Nicholas R; Shu, Wenmiao

    2015-12-21

    Different bioprinting techniques have been used to produce cell-laden alginate hydrogel structures, however these approaches have been limited to 2D or simple three-dimension (3D) structures. In this study, a new extrusion based bioprinting technique was developed to produce more complex alginate hydrogel structures. This was achieved by dividing the alginate hydrogel cross-linking process into three stages: primary calcium ion cross-linking for printability of the gel, secondary calcium cross-linking for rigidity of the alginate hydrogel immediately after printing and tertiary barium ion cross-linking for long-term stability of the alginate hydrogel in culture medium. Simple 3D structures including tubes were first printed to ensure the feasibility of the bioprinting technique and then complex 3D structures such as branched vascular structures were successfully printed. The static stiffness of the alginate hydrogel after printing was 20.18 ± 1.62 KPa which was rigid enough to sustain the integrity of the complex 3D alginate hydrogel structure during the printing. The addition of 60 mM barium chloride was found to significantly extend the stability of the cross-linked alginate hydrogel from 3 d to beyond 11 d without compromising the cellular viability. The results based on cell bioprinting suggested that viability of U87-MG cells was 93 ± 0.9% immediately after bioprinting and cell viability maintained above 88% ± 4.3% in the alginate hydrogel over the period of 11 d.

  4. Photoelectron spectra and electronic structure of some spiroborate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Vovna, V.I.; Tikhonov, S.A.; Lvov, I.B., E-mail: lvov.ib@dvfu.ru; Osmushko, I.S.; Svistunova, I.V.; Shcheka, O.L.

    2014-12-15

    Highlights: • The electronic structure of three spiroborate complexes—boron 1,2-dioxyphenylene β-diketonates has been investigated. • UV and X-ray photoelectron spectra have been interpreted. • DFT calculations have been used for interpretation of spectral bands. • The binding energy of nonequivalent carbon and oxygen atoms were measured. • The structure of X-ray photoelectron spectra of the valence electrons is in good agreement with the energies and composition of Kohn–Sham orbitals. - Abstract: The electronic structure of the valence and core levels of three spiroborate complexes – boron 1,2-dioxyphenylene β-diketonates – has been investigated by methods of UV and X-ray photoelectron spectroscopy and quantum chemical density functional theory. The ionization energy of π- and n-orbitals of the dioxyphenylene fragment and β-diketonate ligand were measured from UV photoelectron spectra. This made it possible to determine the effect of substitution of one or two methyl groups by the phenyl in diketone on the electronic structure of complexes. The binding energy of nonequivalent carbon and oxygen atoms were measured from X-ray photoelectron spectra. The results of calculations of the energy of the valence orbitals of complexes allowed us to refer bands observed in the spectra of the valence electrons to the 2s-type levels of carbon and oxygen.

  5. Three-Dimentional Structures of Autophosphorylation Complexes in Crystals of Protein Kinases

    KAUST Repository

    Dumbrack, Roland

    2016-01-26

    Protein kinase autophosphorylation is a common regulatory mechanism in cell signaling pathways. Several autophosphorylation complexes have been identified in crystals of protein kinases, with a known serine, threonine, or tyrosine autophosphorylation site of one kinase monomer sitting in the active site of another monomer of the same protein in the crystal. We utilized a structural bioinformatics method to identify all such autophosphorylation complexes in X-ray crystallographic structures in the Protein Data Bank (PDB) by generating all unique kinase/kinase interfaces within and between asymmetric units of each crystal and measuring the distance between the hydroxyl oxygen of potential autophosphorylation sites and the oxygen atoms of the active site aspartic acid residue side chain. We have identified 15 unique autophosphorylation complexes in the PDB, of which 5 complexes have not previously been described in the relevant publications on the crystal structures (N-terminal juxtamembrane regions of CSF1R and EPHA2, activation loop tyrosines of LCK and IGF1R, and a serine in a nuclear localization signal region of CLK2. Mutation of residues in the autophosphorylation complex interface of LCK either severely impaired autophosphorylation or increased it. Taking the autophosphorylation complexes as a whole and comparing them with peptide-substrate/kinase complexes, we observe a number of important features among them. The novel and previously observed autophosphorylation sites are conserved in many kinases, indicating that by homology we can extend the relevance of these complexes to many other clinically relevant drug targets.

  6. Synthesis, structures, and luminescent properties of lanthanide complexes with triphenylphospine oxide

    Energy Technology Data Exchange (ETDEWEB)

    Ma, Yan; Xu, Shan; Wang, Xin; Li, Yue-Xue; Jin, Qiong-Hua [Department of Chemistry, Capital Normal University, Beijing (China); Liu, Min [The College of Materials Science and Engineering, Beijing University of Technology (China); Xin, Xiu-Lan [School of Food and Chemical Engineering, Beijing Technology and Business University (China)

    2017-07-03

    Seven lanthanide complexes [Ln(OPPh{sub 3}){sub 3}(NO{sub 3}){sub 3}] (1-3) (OPPh{sub 3} = triphenylphosphine oxide, Ln = Nd, Sm, Gd), [Dy(OPPh{sub 3}){sub 4}(NO{sub 3}){sub 2}](NO{sub 3}) (4), [Ln(OPPh{sub 3}){sub 3}(NO{sub 3}){sub 3}]{sub 2} (5-7) (Ln = Pr, Eu, Gd) were synthesized by the reactions of different lanthanide salts and OPPh{sub 3} ligand in the air. These complexes were characterized by single-crystal X-ray diffraction analysis, elemental analysis, IR and fluorescence spectra. Structure analysis shows that complexes 1-4 are mononuclear complexes formed by OPPh{sub 3} ligands and nitrates. The asymmetric units of complexes 5-7 consist of two crystallographic-separate molecules. Complex 1 is self-assembled to construct a 2D layer-structure of (4,4) net topology by hydrogen bond interactions. The other complexes show a 1D chain-like structure that was assembled by OPPh{sub 3} ligands and nitrate ions through C-H..O interactions. Solid emission spectra of compounds 4 and 6 are assigned to the characteristic fluorescence of Tb{sup 3+} (λ{sub em} = 480, 574 nm) and Eu{sup 3+} (λ{sub em} = 552, 593, 619, 668 nm). (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  7. Bim Automation: Advanced Modeling Generative Process for Complex Structures

    Science.gov (United States)

    Banfi, F.; Fai, S.; Brumana, R.

    2017-08-01

    The new paradigm of the complexity of modern and historic structures, which are characterised by complex forms, morphological and typological variables, is one of the greatest challenges for building information modelling (BIM). Generation of complex parametric models needs new scientific knowledge concerning new digital technologies. These elements are helpful to store a vast quantity of information during the life cycle of buildings (LCB). The latest developments of parametric applications do not provide advanced tools, resulting in time-consuming work for the generation of models. This paper presents a method capable of processing and creating complex parametric Building Information Models (BIM) with Non-Uniform to NURBS) with multiple levels of details (Mixed and ReverseLoD) based on accurate 3D photogrammetric and laser scanning surveys. Complex 3D elements are converted into parametric BIM software and finite element applications (BIM to FEA) using specific exchange formats and new modelling tools. The proposed approach has been applied to different case studies: the BIM of modern structure for the courtyard of West Block on Parliament Hill in Ottawa (Ontario) and the BIM of Masegra Castel in Sondrio (Italy), encouraging the dissemination and interaction of scientific results without losing information during the generative process.

  8. Electronic structure of the [MNH2]+ (M = Sc-Cu) complexes.

    Science.gov (United States)

    Hendrickx, Marc F A; Clima, Sergiu

    2006-11-23

    B3LYP geometry optimizations for the [MNH2]+ complexes of the first-row transition metal cations (Sc+-Cu+) were performed. Without any exception the ground states of these unsaturated amide complexes were calculated to possess planar geometries. CASPT2 binding energies that were corrected for zero-point energies and including relativistic effects show a qualitative trend across the series that closely resembles the experimental observations. The electronic structures for the complexes of the early and middle transition metal cations (Sc+-Co+) differ from the electronic structures derived for the complexes of the late transition metal cations (Ni+ and Cu+). For the former complexes the relative higher position of the 3d orbitals above the singly occupied 2p(pi) HOMO of the uncoordinated NH2 induces an electron transfer from the 3d shell to 2p(pi). The stabilization of the 3d orbitals from the left to the right along the first-row transition metal series causes these orbitals to become situated below the HOMO of the NH2 ligand for Ni+ and Cu+, preventing a transfer from occurring in the [MNH2]+ complexes of these metal cations. Analysis of the low-lying states of the amide complexes revealed a rather unique characteristic of their electronic structures that was found across the entire series. Rather exceptionally for the whole of chemistry, pi-type interactions were calculated to be stronger than the corresponding sigma-type interactions. The origin of this extraordinary behavior can be ascribed to the low-lying sp2 lone pair orbital of the NH2 ligand with respect to the 3d level.

  9. Structural insight into the UNC-45–myosin complex

    DEFF Research Database (Denmark)

    Fratev, Filip; Jonsdottir, Svava Osk; Pajeva, Ilza

    2013-01-01

    The UNC-45 chaperone protein interacts with and affects the folding, stability, and the ATPase activity of myosins. It plays a critical role in the cardiomyopathy development and in the breast cancer tumor growth. Here we propose the first structural model of the UNC-45–myosin complex using various...... is mainly stabilized by electrostatic interactions. Remarkably, the contact surface area is similar to that of the myosinactin complex. A significant interspecies difference in the myosin binding epitope is observed. Our results reveal the structural basis of MYH7 exons 15–16 hypertrophic cardiomyopathy...... mutations and provide directions for drug targeting. © 2013 Wiley Periodicals, Inc....

  10. Structural basis for energy transduction by respiratory alternative complex III.

    Science.gov (United States)

    Sousa, Joana S; Calisto, Filipa; Langer, Julian D; Mills, Deryck J; Refojo, Patrícia N; Teixeira, Miguel; Kühlbrandt, Werner; Vonck, Janet; Pereira, Manuela M

    2018-04-30

    Electron transfer in respiratory chains generates the electrochemical potential that serves as energy source for the cell. Prokaryotes can use a wide range of electron donors and acceptors and may have alternative complexes performing the same catalytic reactions as the mitochondrial complexes. This is the case for the alternative complex III (ACIII), a quinol:cytochrome c/HiPIP oxidoreductase. In order to understand the catalytic mechanism of this respiratory enzyme, we determined the structure of ACIII from Rhodothermus marinus at 3.9 Å resolution by single-particle cryo-electron microscopy. ACIII presents a so-far unique structure, for which we establish the arrangement of the cofactors (four iron-sulfur clusters and six c-type hemes) and propose the location of the quinol-binding site and the presence of two putative proton pathways in the membrane. Altogether, this structure provides insights into a mechanism for energy transduction and introduces ACIII as a redox-driven proton pump.

  11. Model-based flaw localization from perturbations in the dynamic response of complex mechanical structures

    Energy Technology Data Exchange (ETDEWEB)

    Chambers, D H

    2009-02-24

    A new method of locating structural damage using measured differences in vibrational response and a numerical model of the undamaged structure has been presented. This method is particularly suited for complex structures with little or no symmetry. In a prior study the method successively located simulated damage from measurements of the vibrational response on two simple structures. Here we demonstrate that it can locate simulated damage in a complex structure. A numerical model of a complex structure was used to calculate the structural response before and after the introduction of a void. The method can now be considered for application to structures of programmatic interest. It could be used to monitor the structural integrity of complex mechanical structures and assemblies over their lifetimes. This would allow early detection of damage, when repair is relatively easy and inexpensive. It would also allow one to schedule maintenance based on actual damage instead of a time schedule.

  12. Structure solution of DNA-binding proteins and complexes with ARCIMBOLDO libraries

    Energy Technology Data Exchange (ETDEWEB)

    Pröpper, Kevin [University of Göttingen, (Germany); Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Meindl, Kathrin; Sammito, Massimo [Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Dittrich, Birger; Sheldrick, George M. [University of Göttingen, (Germany); Pohl, Ehmke, E-mail: ehmke.pohl@durham.ac.uk [Durham University, (United Kingdom); Usón, Isabel, E-mail: ehmke.pohl@durham.ac.uk [Instituto de Biologia Molecular de Barcelona (IBMB-CSIC), (Spain); Institucio Catalana de Recerca i Estudis Avancats (ICREA), (Spain); University of Göttingen, (Germany)

    2014-06-01

    The structure solution of DNA-binding protein structures and complexes based on the combination of location of DNA-binding protein motif fragments with density modification in a multi-solution frame is described. Protein–DNA interactions play a major role in all aspects of genetic activity within an organism, such as transcription, packaging, rearrangement, replication and repair. The molecular detail of protein–DNA interactions can be best visualized through crystallography, and structures emphasizing insight into the principles of binding and base-sequence recognition are essential to understanding the subtleties of the underlying mechanisms. An increasing number of high-quality DNA-binding protein structure determinations have been witnessed despite the fact that the crystallographic particularities of nucleic acids tend to pose specific challenges to methods primarily developed for proteins. Crystallographic structure solution of protein–DNA complexes therefore remains a challenging area that is in need of optimized experimental and computational methods. The potential of the structure-solution program ARCIMBOLDO for the solution of protein–DNA complexes has therefore been assessed. The method is based on the combination of locating small, very accurate fragments using the program Phaser and density modification with the program SHELXE. Whereas for typical proteins main-chain α-helices provide the ideal, almost ubiquitous, small fragments to start searches, in the case of DNA complexes the binding motifs and DNA double helix constitute suitable search fragments. The aim of this work is to provide an effective library of search fragments as well as to determine the optimal ARCIMBOLDO strategy for the solution of this class of structures.

  13. Structural insights into the mycobacteria transcription initiation complex from analysis of X-ray crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Hubin, Elizabeth A.; Lilic, Mirjana; Darst, Seth A.; Campbell, Elizabeth A.

    2017-07-13

    The mycobacteria RNA polymerase (RNAP) is a target for antimicrobials against tuberculosis, motivating structure/function studies. Here we report a 3.2 Å-resolution crystal structure of a Mycobacterium smegmatis (Msm) open promoter complex (RPo), along with structural analysis of the Msm RPo and a previously reported 2.76 Å-resolution crystal structure of an Msm transcription initiation complex with a promoter DNA fragment. We observe the interaction of the Msm RNAP α-subunit C-terminal domain (αCTD) with DNA, and we provide evidence that the αCTD may play a role in Mtb transcription regulation. Our results reveal the structure of an Actinobacteria-unique insert of the RNAP β' subunit. Finally, our analysis reveals the disposition of the N-terminal segment of Msm σA, which may comprise an intrinsically disordered protein domain unique to mycobacteria. The clade-specific features of the mycobacteria RNAP provide clues to the profound instability of mycobacteria RPo compared with E. coli.

  14. Information structure and reference tracking in complex sentences

    CERN Document Server

    Gijn, Rik van; Matic, Dejan

    2014-01-01

    This paper discusses argument marking and reference tracking in Mekens complex clauses and their correlation to information structure. The distribution of pronominal arguments in Mekens simple clauses follows an absolutive pattern with main verbs. Complex clauses maintain the morphological absolutive argument marking, but show a nominative pattern with respect to argument reference tracking, since transitive and intransitive subjects function as syntactic pivots. The language extends the use of argument-marking verb morphology to control the reference of discourse participants across clauses.

  15. Analysis on complex structure stability under different bar angle with BIM technology

    Directory of Open Access Journals (Sweden)

    Wang Xiongjue

    2016-03-01

    Full Text Available Sun Valley, the landmark building of World Expo in Shanghai, which has free surface with single-layer reticulated shell structure, is a typical complex structure. CAD/CAM integrated information system to design is used for the complex structure; however, it is a very rigorous process to be used widely. The relevant technology of the Sun Valley is not open to the public at present, so we try to use BIM technology to model the Sun Valley, including architecture modelling and structure analysis. By analysis of the Sun Valley structure using this method, it is proved that the problems in modelling may be solved by writing some script codes in Rhino software and the stability of the model can also be analyzed. The new approach is viable and effective in combination with different softwares such as Rhino, Revit, and Midas in solution of the complex shaped surfaces’ structure for modelling and calculation.

  16. Structural design principles of complex bird songs: a network-based approach.

    Directory of Open Access Journals (Sweden)

    Kazutoshi Sasahara

    Full Text Available Bird songs are acoustic communication signals primarily used in male-male aggression and in male-female attraction. These are often monotonous patterns composed of a few phrases, yet some birds have extremely complex songs with a large phrase repertoire, organized in non-random fashion with discernible patterns. Since structure is typically associated with function, the structures of complex bird songs provide important clues to the evolution of animal communication systems. Here we propose an efficient network-based approach to explore structural design principles of complex bird songs, in which the song networks--transition relationships among different phrases and the related structural measures--are employed. We demonstrate how this approach works with an example using California Thrasher songs, which are sequences of highly varied phrases delivered in succession over several minutes. These songs display two distinct features: a large phrase repertoire with a 'small-world' architecture, in which subsets of phrases are highly grouped and linked with a short average path length; and a balanced transition diversity amongst phrases, in which deterministic and non-deterministic transition patterns are moderately mixed. We explore the robustness of this approach with variations in sample size and the amount of noise. Our approach enables a more quantitative study of global and local structural properties of complex bird songs than has been possible to date.

  17. The spectra of type IIB flux compactifications at large complex structure

    International Nuclear Information System (INIS)

    Brodie, Callum; Marsh, M.C. David

    2016-01-01

    We compute the spectra of the Hessian matrix, H, and the matrix M that governs the critical point equation of the low-energy effective supergravity, as a function of the complex structure and axio-dilaton moduli space in type IIB flux compactifications at large complex structure. We find both spectra analytically in an h − 1,2 +3 real-dimensional subspace of the moduli space, and show that they exhibit a universal structure with highly degenerate eigenvalues, independently of the choice of flux, the details of the compactification geometry, and the number of complex structure moduli. In this subspace, the spectrum of the Hessian matrix contains no tachyons, but there are also no critical points. We show numerically that the spectra of H and M remain highly peaked over a large fraction of the sampled moduli space of explicit Calabi-Yau compactifications with 2 to 5 complex structure moduli. In these models, the scale of the supersymmetric contribution to the scalar masses is strongly linearly correlated with the value of the superpotential over almost the entire moduli space, with particularly strong correlations arising for g s <1. We contrast these results with the expectations from the much-used continuous flux approximation, and comment on the applicability of Random Matrix Theory to the statistical modelling of the string theory landscape.

  18. Structure-aided prediction of mammalian transcription factor complexes in conserved non-coding elements

    KAUST Repository

    Guturu, H.

    2013-11-11

    Mapping the DNA-binding preferences of transcription factor (TF) complexes is critical for deciphering the functions of cis-regulatory elements. Here, we developed a computational method that compares co-occurring motif spacings in conserved versus unconserved regions of the human genome to detect evolutionarily constrained binding sites of rigid TF complexes. Structural data were used to estimate TF complex physical plausibility, explore overlapping motif arrangements seldom tackled by non-structure-aware methods, and generate and analyse three-dimensional models of the predicted complexes bound to DNA. Using this approach, we predicted 422 physically realistic TF complex motifs at 18% false discovery rate, the majority of which (326, 77%) contain some sequence overlap between binding sites. The set of mostly novel complexes is enriched in known composite motifs, predictive of binding site configurations in TF-TF-DNA crystal structures, and supported by ChIP-seq datasets. Structural modelling revealed three cooperativity mechanisms: direct protein-protein interactions, potentially indirect interactions and \\'through-DNA\\' interactions. Indeed, 38% of the predicted complexes were found to contain four or more bases in which TF pairs appear to synergize through overlapping binding to the same DNA base pairs in opposite grooves or strands. Our TF complex and associated binding site predictions are available as a web resource at http://bejerano.stanford.edu/complex.

  19. Structure-aided prediction of mammalian transcription factor complexes in conserved non-coding elements

    KAUST Repository

    Guturu, H.; Doxey, A. C.; Wenger, A. M.; Bejerano, G.

    2013-01-01

    Mapping the DNA-binding preferences of transcription factor (TF) complexes is critical for deciphering the functions of cis-regulatory elements. Here, we developed a computational method that compares co-occurring motif spacings in conserved versus unconserved regions of the human genome to detect evolutionarily constrained binding sites of rigid TF complexes. Structural data were used to estimate TF complex physical plausibility, explore overlapping motif arrangements seldom tackled by non-structure-aware methods, and generate and analyse three-dimensional models of the predicted complexes bound to DNA. Using this approach, we predicted 422 physically realistic TF complex motifs at 18% false discovery rate, the majority of which (326, 77%) contain some sequence overlap between binding sites. The set of mostly novel complexes is enriched in known composite motifs, predictive of binding site configurations in TF-TF-DNA crystal structures, and supported by ChIP-seq datasets. Structural modelling revealed three cooperativity mechanisms: direct protein-protein interactions, potentially indirect interactions and 'through-DNA' interactions. Indeed, 38% of the predicted complexes were found to contain four or more bases in which TF pairs appear to synergize through overlapping binding to the same DNA base pairs in opposite grooves or strands. Our TF complex and associated binding site predictions are available as a web resource at http://bejerano.stanford.edu/complex.

  20. Crystal structure of the human 4-1BB/4-1BBL complex.

    Science.gov (United States)

    Gilbreth, Ryan N; Oganesyan, Vaheh Y; Amdouni, Hamza; Novarra, Shabazz; Grinberg, Luba; Barnes, Arnita; Baca, Manuel

    2018-05-02

    4-1BBL is a member of the TNF superfamily and is the ligand for the TNFRsuperfamily receptor, 4-1BB. 4-1BB plays an immunomodulatory role in T cells and NK cells and agonists of this receptor have garnered strong attention as potentialimmunotherapy agents. Broadly speaking, the structural features of TNF superfamilymembers, their receptors and ligand/receptor complexes are similar. However, apublished crystal structure of human 4-1BBL suggests that it may be unique in thisregard, exhibiting a three-bladed propeller-like trimer assembly that is distinctly different from that observed in other family members. This unusual structure also suggests that the human 4-1BB/4-1BBL complex may be structurally unique within the TNF/TNFR superfamily, but to date no structural data have been reported. Here we report the crystal structure of the human 4-1BB/4-1BBL complex at 2.4 Å resolution. In this structure, 4-1BBL does not adopt the unusual trimer assembly previously reported, but instead forms a canonical bell-shaped trimer typical of other TNF superfamily members. The structure of 4-1BB is also largely canonical as is the 4-1BB/4-1BBL complex. Mutational data support the 4-1BBL structure reported here as being biologically relevant, suggesting that the previously reported structure is not. Together, the data presented here offer insight into structure/function relationships in the 4-1BB/4-1BBL system and improve our structural understanding of the TNF/TNFR superfamily more broadly. Published under license by The American Society for Biochemistry and Molecular Biology, Inc.

  1. Event-based model diagnosis of rainfall-runoff model structures

    International Nuclear Information System (INIS)

    Stanzel, P.

    2012-01-01

    The objective of this research is a comparative evaluation of different rainfall-runoff model structures. Comparative model diagnostics facilitate the assessment of strengths and weaknesses of each model. The application of multiple models allows an analysis of simulation uncertainties arising from the selection of model structure, as compared with effects of uncertain parameters and precipitation input. Four different model structures, including conceptual and physically based approaches, are compared. In addition to runoff simulations, results for soil moisture and the runoff components of overland flow, interflow and base flow are analysed. Catchment runoff is simulated satisfactorily by all four model structures and shows only minor differences. Systematic deviations from runoff observations provide insight into model structural deficiencies. While physically based model structures capture some single runoff events better, they do not generally outperform conceptual model structures. Contributions to uncertainty in runoff simulations stemming from the choice of model structure show similar dimensions to those arising from parameter selection and the representation of precipitation input. Variations in precipitation mainly affect the general level and peaks of runoff, while different model structures lead to different simulated runoff dynamics. Large differences between the four analysed models are detected for simulations of soil moisture and, even more pronounced, runoff components. Soil moisture changes are more dynamical in the physically based model structures, which is in better agreement with observations. Streamflow contributions of overland flow are considerably lower in these models than in the more conceptual approaches. Observations of runoff components are rarely made and are not available in this study, but are shown to have high potential for an effective selection of appropriate model structures (author) [de

  2. Uncertainty Quantification for Complex RF-structures Using the State-space Concatenation Approach

    CERN Document Server

    Heller, Johann; Schmidt, Christian; Van Rienen, Ursula

    2015-01-01

    as well as to employ robust optimizations, a so-called uncertainty quantification (UQ) is applied. For large and complex structures such computations are heavily demanding and cannot be carried out using standard brute-force approaches. In this paper, we propose a combination of established techniques to perform UQ for long and complex structures, where the uncertainty is located only in parts of the structure. As exemplary structure, we investigate the third-harmonic cavity, which is being used at the FLASH accelerator at DESY, assuming an uncertain...

  3. The apical complex provides a regulated gateway for secretion of invasion factors in Toxoplasma.

    Directory of Open Access Journals (Sweden)

    Nicholas J Katris

    2014-04-01

    Full Text Available The apical complex is the definitive cell structure of phylum Apicomplexa, and is the focus of the events of host cell penetration and the establishment of intracellular parasitism. Despite the importance of this structure, its molecular composition is relatively poorly known and few studies have experimentally tested its functions. We have characterized a novel Toxoplasma gondii protein, RNG2, that is located at the apical polar ring--the common structural element of apical complexes. During cell division, RNG2 is first recruited to centrosomes immediately after their duplication, confirming that assembly of the new apical complex commences as one of the earliest events of cell replication. RNG2 subsequently forms a ring, with the carboxy- and amino-termini anchored to the apical polar ring and mobile conoid, respectively, linking these two structures. Super-resolution microscopy resolves these two termini, and reveals that RNG2 orientation flips during invasion when the conoid is extruded. Inducible knockdown of RNG2 strongly inhibits host cell invasion. Consistent with this, secretion of micronemes is prevented in the absence of RNG2. This block, however, can be fully or partially overcome by exogenous stimulation of calcium or cGMP signaling pathways, respectively, implicating the apical complex directly in these signaling events. RNG2 demonstrates for the first time a role for the apical complex in controlling secretion of invasion factors in this important group of parasites.

  4. Resolving complex chromosome structures during meiosis: versatile deployment of Smc5/6

    NARCIS (Netherlands)

    Verver, Dideke E.; Hwang, Grace H.; Jordan, Philip W.; Hamer, Geert

    2016-01-01

    The Smc5/6 complex, along with cohesin and condensin, is a member of the structural maintenance of chromosome (SMC) family, large ring-like protein complexes that are essential for chromatin structure and function. Thanks to numerous studies of the mitotic cell cycle, Smc5/6 has been implicated to

  5. A new entropy based method for computing software structural complexity

    International Nuclear Information System (INIS)

    Roca, Jose L.

    2002-01-01

    In this paper a new methodology for the evaluation of software structural complexity is described. It is based on the entropy evaluation of the random uniform response function associated with the so called software characteristic function SCF. The behavior of the SCF with the different software structures and their relationship with the number of inherent errors is investigated. It is also investigated how the entropy concept can be used to evaluate the complexity of a software structure considering the SCF as a canonical representation of the graph associated with the control flow diagram. The functions, parameters and algorithms that allow to carry out this evaluation are also introduced. After this analytic phase follows the experimental phase, verifying the consistency of the proposed metric and their boundary conditions. The conclusion is that the degree of software structural complexity can be measured as the entropy of the random uniform response function of the SCF. That entropy is in direct relationship with the number of inherent software errors and it implies a basic hazard failure rate for it, so that a minimum structure assures a certain stability and maturity of the program. This metric can be used, either to evaluate the product or the process of software development, as development tool or for monitoring the stability and the quality of the final product. (author)

  6. Parasites affect food web structure primarily through increased diversity and complexity.

    Directory of Open Access Journals (Sweden)

    Jennifer A Dunne

    Full Text Available Comparative research on food web structure has revealed generalities in trophic organization, produced simple models, and allowed assessment of robustness to species loss. These studies have mostly focused on free-living species. Recent research has suggested that inclusion of parasites alters structure. We assess whether such changes in network structure result from unique roles and traits of parasites or from changes to diversity and complexity. We analyzed seven highly resolved food webs that include metazoan parasite data. Our analyses show that adding parasites usually increases link density and connectance (simple measures of complexity, particularly when including concomitant links (links from predators to parasites of their prey. However, we clarify prior claims that parasites "dominate" food web links. Although parasites can be involved in a majority of links, in most cases classic predation links outnumber classic parasitism links. Regarding network structure, observed changes in degree distributions, 14 commonly studied metrics, and link probabilities are consistent with scale-dependent changes in structure associated with changes in diversity and complexity. Parasite and free-living species thus have similar effects on these aspects of structure. However, two changes point to unique roles of parasites. First, adding parasites and concomitant links strongly alters the frequency of most motifs of interactions among three taxa, reflecting parasites' roles as resources for predators of their hosts, driven by trophic intimacy with their hosts. Second, compared to free-living consumers, many parasites' feeding niches appear broader and less contiguous, which may reflect complex life cycles and small body sizes. This study provides new insights about generic versus unique impacts of parasites on food web structure, extends the generality of food web theory, gives a more rigorous framework for assessing the impact of any species on trophic

  7. Sentiment Diffusion of Public Opinions about Hot Events: Based on Complex Network.

    Directory of Open Access Journals (Sweden)

    Xiaoqing Hao

    Full Text Available To study the sentiment diffusion of online public opinions about hot events, we collected people's posts through web data mining techniques. We calculated the sentiment value of each post based on a sentiment dictionary. Next, we divided those posts into five different orientations of sentiments: strongly positive (P, weakly positive (p, neutral (o, weakly negative (n, and strongly negative (N. These sentiments are combined into modes through coarse graining. We constructed sentiment mode complex network of online public opinions (SMCOP with modes as nodes and the conversion relation in chronological order between different types of modes as edges. We calculated the strength, k-plex clique, clustering coefficient and betweenness centrality of the SMCOP. The results show that the strength distribution obeys power law. Most posts' sentiments are weakly positive and neutral, whereas few are strongly negative. There are weakly positive subgroups and neutral subgroups with ppppp and ooooo as the core mode, respectively. Few modes have larger betweenness centrality values and most modes convert to each other with these higher betweenness centrality modes as mediums. Therefore, the relevant person or institutes can take measures to lead people's sentiments regarding online hot events according to the sentiment diffusion mechanism.

  8. The structure of post-traumatic stress disorder and complex post-traumatic stress disorder amongst West Papuan refugees.

    Science.gov (United States)

    Tay, Alvin Kuowei; Rees, Susan; Chen, Jack; Kareth, Moses; Silove, Derrick

    2015-05-07

    The validity of applying the construct of post-traumatic stress disorder (PTSD) across cultures has been the subject of contention. Although PTSD symptoms have been identified across multiple cultures, questions remain whether the constellation represents a coherent construct with an interpretable factor structure across diverse populations, especially those naïve to western notions of mental disorder. An important additional question is whether a constellation of Complex-PTSD (C-PTSD) can be identified and if so, whether there are distinctions between that disorder and core PTSD in patterns of antecedent traumatic events. Our study amongst West Papuan refugees in Papua New Guinea (PNG) aimed to examine the factorial structure of PTSD based on the DSM-IV, DSM-5, ICD-10 and ICD-11 definitions, and C-PTSD according to proposed ICD-11 criteria. We also investigated domains of traumatic events (TEs) and broader psychosocial effects of conflict (sense of safety and injustice) associated with the factorial structures identified. Culturally adapted measures were applied to assess exposure to conflict-related traumatic events (TEs), refugees' sense of safety and justice, and symptoms of PTSD and C-PTSD amongst 230 West Papuan refugees residing in Port Morseby, PNG. Confirmatory factor analysis (CFA) supported a unitary construct of both ICD-10 and ICD-11 PTSD, comprising the conventional symptom subdomains of intrusion, avoidance, and hyperarousal. In contrast, CFA did not identify a unitary construct underlying C-PTSD. The interaction of witnessing murders and sense of injustice was associated with both the intrusion and avoidance domains of PTSD, but not with the unique symptom clusters characterizing C-PTSD. Our findings support the ICD PTSD construct and its three-factor structure in this transcultural refugee population. Traumatic experiences of witnessing murder associated with a sense of injustice were specifically related to the intrusion and avoidance domains of

  9. Hybrid logic on linear structures: expressivity and complexity

    NARCIS (Netherlands)

    Franceschet, M.; de Rijke, M.; Schlingoff, B.-H.

    2003-01-01

    We investigate expressivity and complexity of hybrid logics on linear structures. Hybrid logics are an enrichment of modal logics with certain first-order features which are algorithmically well behaved. Therefore, they are well suited for the specification of certain properties of computational

  10. Modeling Complex Nesting Structures in International Business Research

    DEFF Research Database (Denmark)

    Nielsen, Bo Bernhard; Nielsen, Sabina

    2013-01-01

    hierarchical random coefficient models (RCM) are often used for the analysis of multilevel phenomena, IB issues often result in more complex nested structures. This paper illustrates how cross-nested multilevel modeling allowing for predictor variables and cross-level interactions at multiple (crossed) levels...

  11. Structure of the Deactive State of Mammalian Respiratory Complex I.

    Science.gov (United States)

    Blaza, James N; Vinothkumar, Kutti R; Hirst, Judy

    2018-02-06

    Complex I (NADH:ubiquinone oxidoreductase) is central to energy metabolism in mammalian mitochondria. It couples NADH oxidation by ubiquinone to proton transport across the energy-conserving inner membrane, catalyzing respiration and driving ATP synthesis. In the absence of substrates, active complex I gradually enters a pronounced resting or deactive state. The active-deactive transition occurs during ischemia and is crucial for controlling how respiration recovers upon reperfusion. Here, we set a highly active preparation of Bos taurus complex I into the biochemically defined deactive state, and used single-particle electron cryomicroscopy to determine its structure to 4.1 Å resolution. We show that the deactive state arises when critical structural elements that form the ubiquinone-binding site become disordered, and we propose reactivation is induced when substrate binding to the NADH-reduced enzyme templates their reordering. Our structure both rationalizes biochemical data on the deactive state and offers new insights into its physiological and cellular roles. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

  12. Crystal Structures of Murine Carnitine Acetyltransferase in Ternary Complexes with Its Substrates

    Energy Technology Data Exchange (ETDEWEB)

    Hsiao,Y.; Jogl, G.; Tong, L.

    2006-01-01

    Carnitine acyltransferases catalyze the reversible exchange of acyl groups between coenzyme A (CoA) and carnitine. They have important roles in many cellular processes, especially the oxidation of long-chain fatty acids in the mitochondria for energy production, and are attractive targets for drug discovery against diabetes and obesity. To help define in molecular detail the catalytic mechanism of these enzymes, we report here the high resolution crystal structure of wild-type murine carnitine acetyltransferase (CrAT) in a ternary complex with its substrates acetyl-CoA and carnitine, and the structure of the S554A/M564G double mutant in a ternary complex with the substrates CoA and hexanoylcarnitine. Detailed analyses suggest that these structures may be good mimics for the Michaelis complexes for the forward and reverse reactions of the enzyme, representing the first time that such complexes of CrAT have been studied in molecular detail. The structural information provides significant new insights into the catalytic mechanism of CrAT and possibly carnitine acyltransferases in general.

  13. Taking advantage of local structure descriptors to analyze interresidue contacts in protein structures and protein complexes.

    Science.gov (United States)

    Martin, Juliette; Regad, Leslie; Etchebest, Catherine; Camproux, Anne-Claude

    2008-11-15

    Interresidue protein contacts in proteins structures and at protein-protein interface are classically described by the amino acid types of interacting residues and the local structural context of the contact, if any, is described using secondary structures. In this study, we present an alternate analysis of interresidue contact using local structures defined by the structural alphabet introduced by Camproux et al. This structural alphabet allows to describe a 3D structure as a sequence of prototype fragments called structural letters, of 27 different types. Each residue can then be assigned to a particular local structure, even in loop regions. The analysis of interresidue contacts within protein structures defined using Voronoï tessellations reveals that pairwise contact specificity is greater in terms of structural letters than amino acids. Using a simple heuristic based on specificity score comparison, we find that 74% of the long-range contacts within protein structures are better described using structural letters than amino acid types. The investigation is extended to a set of protein-protein complexes, showing that the similar global rules apply as for intraprotein contacts, with 64% of the interprotein contacts best described by local structures. We then present an evaluation of pairing functions integrating structural letters to decoy scoring and show that some complexes could benefit from the use of structural letter-based pairing functions.

  14. Significance tests for functional data with complex dependence structure.

    Science.gov (United States)

    Staicu, Ana-Maria; Lahiri, Soumen N; Carroll, Raymond J

    2015-01-01

    We propose an L 2 -norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a multilevel structure of the form groups-clusters or subjects-units, where the unit-level profiles are spatially correlated within the cluster, and the cluster-level data are independent. Orthogonal series expansions are used to approximate the group mean functions and the test statistic is estimated using the basis coefficients. The asymptotic null distribution of the test statistic is developed, under mild regularity conditions. To our knowledge this is the first work that studies hypothesis testing, when data have such complex multilevel functional and spatial structure. Two small-sample alternatives, including a novel block bootstrap for functional data, are proposed, and their performance is examined in simulation studies. The paper concludes with an illustration of a motivating experiment.

  15. Significance tests for functional data with complex dependence structure

    KAUST Repository

    Staicu, Ana-Maria

    2015-01-01

    We propose an L (2)-norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a multilevel structure of the form groups-clusters or subjects-units, where the unit-level profiles are spatially correlated within the cluster, and the cluster-level data are independent. Orthogonal series expansions are used to approximate the group mean functions and the test statistic is estimated using the basis coefficients. The asymptotic null distribution of the test statistic is developed, under mild regularity conditions. To our knowledge this is the first work that studies hypothesis testing, when data have such complex multilevel functional and spatial structure. Two small-sample alternatives, including a novel block bootstrap for functional data, are proposed, and their performance is examined in simulation studies. The paper concludes with an illustration of a motivating experiment.

  16. Factors influencing efficient structure of fuel and energy complex

    Science.gov (United States)

    Sidorova, N. G.; Novikova, S. A.

    2017-10-01

    The development of the Russian fuel-energy complex is a priority for the national economic policy, and the Far East is a link between Russia and the Asia-Pacific region. Large-scale engineering of numerous resources of the Far East will force industrial development, increase living standard and strengthen Russia’s position in the global energy market. So, revealing the factors which influence rational structure of the fuel-energy complex is very urgent nowadays. With the use of depth analysis of development tendencies of the complex and its problems the authors show ways of its efficiency improvement.

  17. Organizational Structure in the Delivery of Complex Services.

    Science.gov (United States)

    Checkland, Beth Young

    1984-01-01

    Essential features of the absolute bureaucracy and the organic structure are outlined and related to intrinsic requirements for the provision of complex services such as teaching and counselling. The two organizational patterns are examined in terms of influence relationships, plasticity, and administrators' assumptions. (TE)

  18. Estimating the complexity of 3D structural models using machine learning methods

    Science.gov (United States)

    Mejía-Herrera, Pablo; Kakurina, Maria; Royer, Jean-Jacques

    2016-04-01

    Quantifying the complexity of 3D geological structural models can play a major role in natural resources exploration surveys, for predicting environmental hazards or for forecasting fossil resources. This paper proposes a structural complexity index which can be used to help in defining the degree of effort necessary to build a 3D model for a given degree of confidence, and also to identify locations where addition efforts are required to meet a given acceptable risk of uncertainty. In this work, it is considered that the structural complexity index can be estimated using machine learning methods on raw geo-data. More precisely, the metrics for measuring the complexity can be approximated as the difficulty degree associated to the prediction of the geological objects distribution calculated based on partial information on the actual structural distribution of materials. The proposed methodology is tested on a set of 3D synthetic structural models for which the degree of effort during their building is assessed using various parameters (such as number of faults, number of part in a surface object, number of borders, ...), the rank of geological elements contained in each model, and, finally, their level of deformation (folding and faulting). The results show how the estimated complexity in a 3D model can be approximated by the quantity of partial data necessaries to simulated at a given precision the actual 3D model without error using machine learning algorithms.

  19. Event boundaries and memory improvement.

    Science.gov (United States)

    Pettijohn, Kyle A; Thompson, Alexis N; Tamplin, Andrea K; Krawietz, Sabine A; Radvansky, Gabriel A

    2016-03-01

    The structure of events can influence later memory for information that is embedded in them, with evidence indicating that event boundaries can both impair and enhance memory. The current study explored whether the presence of event boundaries during encoding can structure information to improve memory. In Experiment 1, memory for a list of words was tested in which event structure was manipulated by having participants walk through a doorway, or not, halfway through the word list. In Experiment 2, memory for lists of words was tested in which event structure was manipulated using computer windows. Finally, in Experiments 3 and 4, event structure was manipulated by having event shifts described in narrative texts. The consistent finding across all of these methods and materials was that memory was better when the information was distributed across two events rather than combined into a single event. Moreover, Experiment 4 demonstrated that increasing the number of event boundaries from one to two increased the memory benefit. These results are interpreted in the context of the Event Horizon Model of event cognition. Copyright © 2015 Elsevier B.V. All rights reserved.

  20. Use of the Hadoop structured storage tools for the ATLAS EventIndex event catalogue

    CERN Document Server

    Favareto, Andrea; The ATLAS collaboration; Cardenas Zarate, Simon Ernesto; Cranshaw, Jack; Fernandez Casani, Alvaro; Gallas, Elizabeth; Gonzalez de la Hoz, Santiago; Hrivnac, Julius; Malon, David; Prokoshin, Fedor; Salt, Jose; Sanchez, Javier; Toebbicke, Rainer; Yuan, Ruijun; Garcia Montoro, Carlos

    2015-01-01

    The ATLAS experiment collects billions of events per year of data-taking, and processes them to make them available for physics analysis in several different formats. An even larger amount of events is in addition simulated according to physics and detector models and then reconstructed and analysed to be compared to real events. The EventIndex is a catalogue of all events in each production stage; it includes for each event a few identification parameters, some basic non-mutable information coming from the online system, and the references to the files that contain the event in each format (plus the internal pointers to the event within each file for quick retrieval). Each EventIndex record is logically simple but the system has to hold many tens of billions of records, all equally important. The Hadoop technology was selected at the start of the EventIndex project development in 2012 and proved to be robust and flexible to accommodate this kind of information; both the insertion times and query response tim...

  1. Linking structural features of protein complexes and biological function.

    Science.gov (United States)

    Sowmya, Gopichandran; Breen, Edmond J; Ranganathan, Shoba

    2015-09-01

    Protein-protein interaction (PPI) establishes the central basis for complex cellular networks in a biological cell. Association of proteins with other proteins occurs at varying affinities, yet with a high degree of specificity. PPIs lead to diverse functionality such as catalysis, regulation, signaling, immunity, and inhibition, playing a crucial role in functional genomics. The molecular principle of such interactions is often elusive in nature. Therefore, a comprehensive analysis of known protein complexes from the Protein Data Bank (PDB) is essential for the characterization of structural interface features to determine structure-function relationship. Thus, we analyzed a nonredundant dataset of 278 heterodimer protein complexes, categorized into major functional classes, for distinguishing features. Interestingly, our analysis has identified five key features (interface area, interface polar residue abundance, hydrogen bonds, solvation free energy gain from interface formation, and binding energy) that are discriminatory among the functional classes using Kruskal-Wallis rank sum test. Significant correlations between these PPI interface features amongst functional categories are also documented. Salt bridges correlate with interface area in regulator-inhibitors (r = 0.75). These representative features have implications for the prediction of potential function of novel protein complexes. The results provide molecular insights for better understanding of PPIs and their relation to biological functions. © 2015 The Protein Society.

  2. Insight into the structures and stabilities of Tc and Re DMSA complexes: A computational study

    International Nuclear Information System (INIS)

    Blanco González, Alejandro; Hernández Valdés, Daniel; García Fleitas, Ariel; Rodríguez Riera, Zalua; Jáuregui Haza, Ulises

    2016-01-01

    Meso-2,3-dimercaptosuccinic acid (DMSA) is used in nuclear medicine as ligand for preparation of radiopharmaceuticals for diagnostic and therapy. DMSA has been the subject of numerous investigations during the past three decades and new and significant information of the chemistry and pharmacology of DMSA complexes have emerged. In comparison to other ligands, the structure of some DMSA complexes is unclear up today. The structures and applications of DMSA complexes are strictly dependent on the chemical conditions of their preparation, especially pH and the ratio of components. A computational study of M-DMSA (M = Tc, Re) complexes has been performed using density functional theory. Different isomers for M(V) and M(III) complexes were study. The pH influence over ligand structures was taken into account and the solvent effect was evaluated using an implicit solvation model. The fully optimized complex syn-endo Re(V)-DMSA shows a geometry similar to the X-ray data and was used to validate the methodology. Moreover, new alternative structures for the renal agent 99mTc(III)-DMSA were proposed and computationally studied. For two complex structures, a larger stability respect to that proposed in the literature was obtained. Furthermore, Tc(V)-DMSA complexes are more stable than the Tc(III)-DMSA proposed structures. In general, Re complexes are more stables than the corresponding Tc ones. (author)

  3. Trans-acting RNAs as molecular probes for monitoring time-dependent structural change of an RNA complex adapting two structures.

    Science.gov (United States)

    Maeda, Yuri; Furuta, Hiroyuki; Ikawa, Yoshiya

    2011-03-01

    As dynamic structural changes are pivotal for the functions of some classes of RNA molecule, it is important to develop methods to monitor structural changes in RNA in a time-dependent manner without chemical modification. Based on previous reports that trans-acting RNAs can be used as probes for analysis and control of 3D structures of target RNAs, we applied this method to monitor time-dependent structural changes in RNA. We designed and performed a proof-of-principle study using a simple model RNA complex that adopts two different structures as a target. The time-dependent structural changes in the target RNA were successfully monitored using two trans-acting RNAs, which stably form a ternary complex with the bimolecular target RNA and act as a catalyst to join two RNA fragments of the target complex, respectively. Copyright © 2010 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

  4. Complex metrology on 3D structures using multi-channel OCD

    Science.gov (United States)

    Kagalwala, Taher; Mahendrakar, Sridhar; Vaid, Alok; Isbester, Paul K.; Cepler, Aron; Kang, Charles; Yellai, Naren; Sendelbach, Matthew; Ko, Mihael; Ilgayev, Ovadia; Katz, Yinon; Tamam, Lilach; Osherov, Ilya

    2017-03-01

    Device scaling has not only driven the use of measurements on more complex structures, in terms of geometry, materials, and tighter ground rules, but also the need to move away from non-patterned measurement sites to patterned ones. This is especially of concern for very thin film layers that have a high thickness dependence on structure geometry or wafer pattern factor. Although 2-dimensional (2D) sites are often found to be sufficient for process monitoring and control of very thin films, sometimes 3D sites are required to further simulate structures within the device. The measurement of film thicknesses only a few atoms thick on complex 3D sites, however, are very challenging. Apart from measuring thin films on 3D sites, there is also a critical need to measure parameters on 3D sites, which are weak and less sensitive for OCD (Optical Critical Dimension) metrology, with high accuracy and precision. Thus, state-ofthe-art methods are needed to address such metrology challenges. This work introduces the concept of Enhanced OCD which uses various methods to improve the sensitivity and reduce correlations for weak parameters in a complex measurement. This work also describes how more channels of information, when used correctly, can improve the precision and accuracy of weak, non-sensitive or complex parameters of interest.

  5. Surface Structures Formed by a Copper(II Complex of Alkyl-Derivatized Indigo

    Directory of Open Access Journals (Sweden)

    Akinori Honda

    2016-10-01

    Full Text Available Assembled structures of dyes have great influence on their coloring function. For example, metal ions added in the dyeing process are known to prevent fading of color. Thus, we have investigated the influence of an addition of copper(II ion on the surface structure of alkyl-derivatized indigo. Scanning tunneling microscope (STM analysis revealed that the copper(II complexes of indigo formed orderly lamellar structures on a HOPG substrate. These lamellar structures of the complexes are found to be more stable than those of alkyl-derivatized indigos alone. Furthermore, 2D chirality was observed.

  6. Structure and reactivity of a mononuclear gold(II) complex

    Science.gov (United States)

    Preiß, Sebastian; Förster, Christoph; Otto, Sven; Bauer, Matthias; Müller, Patrick; Hinderberger, Dariush; Hashemi Haeri, Haleh; Carella, Luca; Heinze, Katja

    2017-12-01

    Mononuclear gold(II) complexes are very rare labile species. Transient gold(II) species have been suggested in homogeneous catalysis and in medical applications, but their geometric and electronic structures have remained essentially unexplored: even fundamental data, such as the ionic radius of gold(II), are unknown. Now, an unprecedentedly stable neutral gold(II) complex of a porphyrin derivative has been isolated, and its structural and spectroscopic features determined. The gold atom adopts a 2+2 coordination mode in between those of gold(III) (four-coordinate square planar) and gold(I) (two-coordinate linear), owing to a second-order Jahn-Teller distortion enabled by the relativistically lowered 6s orbital of gold. The reactivity of this gold(II) complex towards dioxygen, nitrosobenzene and acids is discussed. This study provides insight on the ionic radius of gold(II), and allows it to be placed within the homologous series of nd9 Cu/Ag/Au divalent ions and the 5d8/9/10 Pt/Au/Hg 'relativistic' triad in the periodic table.

  7. Cellulose synthase complex organization and cellulose microfibril structure.

    Science.gov (United States)

    Turner, Simon; Kumar, Manoj

    2018-02-13

    Cellulose consists of linear chains of β-1,4-linked glucose units, which are synthesized by the cellulose synthase complex (CSC). In plants, these chains associate in an ordered manner to form the cellulose microfibrils. Both the CSC and the local environment in which the individual chains coalesce to form the cellulose microfibril determine the structure and the unique physical properties of the microfibril. There are several recent reviews that cover many aspects of cellulose biosynthesis, which include trafficking of the complex to the plasma membrane and the relationship between the movement of the CSC and the underlying cortical microtubules (Bringmann et al. 2012 Trends Plant Sci. 17 , 666-674 (doi:10.1016/j.tplants.2012.06.003); Kumar & Turner 2015 Phytochemistry 112 , 91-99 (doi:10.1016/j.phytochem.2014.07.009); Schneider et al. 2016 Curr. Opin. Plant Biol. 34 , 9-16 (doi:10.1016/j.pbi.2016.07.007)). In this review, we will focus on recent advances in cellulose biosynthesis in plants, with an emphasis on our current understanding of the structure of individual catalytic subunits together with the local membrane environment where cellulose synthesis occurs. We will attempt to relate this information to our current knowledge of the structure of the cellulose microfibril and propose a model in which variations in the structure of the CSC have important implications for the structure of the cellulose microfibril produced.This article is part of a discussion meeting issue 'New horizons for cellulose nanotechnology'. © 2017 The Author(s).

  8. Synthesis, Structure and Catalytic Activity of NHC-AgICarboxylate Complexes

    KAUST Repository

    Wong, Valerie H. L.; Vummaleti, Sai V. C.; Cavallo, Luigi; White, Andrew J. P.; Nolan, Steven P.; Hii, King Kuok Mimi

    2016-01-01

    A general synthetic route was used to prepare 15 new N-heterocyclic carbene (NHC)–AgI complexes bearing anionic carboxylate ligands [Ag(NHC)(O2CR)], including a homologous series of complexes of sterically flexible ITent ligands, which permit a systematic spectroscopic and theoretical study of the structural and electronic features of these compounds. The complexes displayed a significant ligand-accelerated effect in the intramolecular cyclisation of propargylic amides to oxazolidines. The substrate scope is highly complementary to that previously achieved by NHC–Au and pyridyl–AgI complexes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

  9. Synthesis, Structure and Catalytic Activity of NHC-AgICarboxylate Complexes

    KAUST Repository

    Wong, Valerie H. L.

    2016-08-03

    A general synthetic route was used to prepare 15 new N-heterocyclic carbene (NHC)–AgI complexes bearing anionic carboxylate ligands [Ag(NHC)(O2CR)], including a homologous series of complexes of sterically flexible ITent ligands, which permit a systematic spectroscopic and theoretical study of the structural and electronic features of these compounds. The complexes displayed a significant ligand-accelerated effect in the intramolecular cyclisation of propargylic amides to oxazolidines. The substrate scope is highly complementary to that previously achieved by NHC–Au and pyridyl–AgI complexes. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

  10. Structuring and assessing large and complex decision problems using MCDA

    DEFF Research Database (Denmark)

    Barfod, Michael Bruhn

    This paper presents an approach for the structuring and assessing of large and complex decision problems using multi-criteria decision analysis (MCDA). The MCDA problem is structured in a decision tree and assessed using the REMBRANDT technique featuring a procedure for limiting the number of pair...

  11. Complex Networks

    CERN Document Server

    Evsukoff, Alexandre; González, Marta

    2013-01-01

    In the last decade we have seen the emergence of a new inter-disciplinary field focusing on the understanding of networks which are dynamic, large, open, and have a structure sometimes called random-biased. The field of Complex Networks is helping us better understand many complex phenomena such as the spread of  deseases, protein interactions, social relationships, to name but a few. Studies in Complex Networks are gaining attention due to some major scientific breakthroughs proposed by network scientists helping us understand and model interactions contained in large datasets. In fact, if we could point to one event leading to the widespread use of complex network analysis is the availability of online databases. Theories of Random Graphs from Erdös and Rényi from the late 1950s led us to believe that most networks had random characteristics. The work on large online datasets told us otherwise. Starting with the work of Barabási and Albert as well as Watts and Strogatz in the late 1990s, we now know th...

  12. Event management for large scale event-driven digital hardware spiking neural networks.

    Science.gov (United States)

    Caron, Louis-Charles; D'Haene, Michiel; Mailhot, Frédéric; Schrauwen, Benjamin; Rouat, Jean

    2013-09-01

    The interest in brain-like computation has led to the design of a plethora of innovative neuromorphic systems. Individually, spiking neural networks (SNNs), event-driven simulation and digital hardware neuromorphic systems get a lot of attention. Despite the popularity of event-driven SNNs in software, very few digital hardware architectures are found. This is because existing hardware solutions for event management scale badly with the number of events. This paper introduces the structured heap queue, a pipelined digital hardware data structure, and demonstrates its suitability for event management. The structured heap queue scales gracefully with the number of events, allowing the efficient implementation of large scale digital hardware event-driven SNNs. The scaling is linear for memory, logarithmic for logic resources and constant for processing time. The use of the structured heap queue is demonstrated on a field-programmable gate array (FPGA) with an image segmentation experiment and a SNN of 65,536 neurons and 513,184 synapses. Events can be processed at the rate of 1 every 7 clock cycles and a 406×158 pixel image is segmented in 200 ms. Copyright © 2013 Elsevier Ltd. All rights reserved.

  13. Novel polymeric potassium complex: Its synthesis, structural characterization, photoluminescence and electrochemical properties

    Energy Technology Data Exchange (ETDEWEB)

    Ceyhan, Goekhan [Chemistry Department, K.Maras Suetcue Imam University, 46100 K.Maras (Turkey); Tuemer, Mehmet, E-mail: mtumer@ksu.edu.tr [Chemistry Department, K.Maras Suetcue Imam University, 46100 K.Maras (Turkey); Koese, Muhammet; McKee, Vickie [Chemistry Department, Loughborough University, LE11 3TU Leicestershire (United Kingdom)

    2012-03-15

    In this paper, we obtained a novel poly(vanillinato potassium) complex (PVP) as a single crystal and characterized by analytical and spectroscopic methods. A single crystal of the PVP was obtained from the acetone solution. X-ray structural data show that crystals contain polymeric K{sup +} complex of vanillin. Each potassium ion in the polymeric structure is identical and seven-coordinate, bonded to two methoxy, two phenoxy and three aldehyde oxygen atoms from four vaniline molecules. Two aldehyde oxygen atoms are bridging between potassium ions. It crystallizes in the monoclinic system, space group P2{sub 1}/c, with lattice parameters a=9.6215(10) A, b=17.4139(19) A, c=9.6119(10) A, {beta}=100.457(2) Degree-Sign and Z=4. Thermal properties of the PVP were investigated by TGA, DTA and DSC methods. The electrochemical properties of the complex were studied in different solvents and at various scan rates. The luminescence properties of the complex in different solvents and at different pH values have been investigated. The results show that the complex exhibits more efficient luminescence property in CH{sub 3}CN and n-butanol. - Highlights: Black-Right-Pointing-Pointer Novel polymeric potassium complex was prepared and fully characterized. Black-Right-Pointing-Pointer X-ray crystal structure of complex was reported. Black-Right-Pointing-Pointer Electrochemical properties of compound were investigated. Black-Right-Pointing-Pointer Thermal and DSC measurements of complex were examined.

  14. Precambrian evolution of the Salalah Crystalline Basement from structural analysis and 40Ar/39Ar geochronology

    Science.gov (United States)

    Al-Doukhi, Hanadi Abulateef

    The Salalah Crystalline Basement (SCB) is the largest Precambrian exposure in Oman located on the southern margin of the Arabian Plate at the Arabian Sea shore. This work used remote sensing, detailed structural analysis and the analysis of ten samples using 40Ar/39Ar age dating to establish the Precambrian evolution of the SCB by focusing on its central and southwestern parts. This work found that the SCB evolved through four deformational events that shaped its final architecture: (1) Folding and thrusting event that resulted in the emplacement of the Sadh complex atop the Juffa complex. This event resulted in the formation of possibly N-verging nappe structure; (2) Regional folding event around SE- and SW-plunging axes that deformed the regional fabric developed during the N-verging nappe structure and produced map-scale SE- and SW-plunging antiforms shaping the complexes into a semi-dome structure; (3) Strike-slip shearing event that produced a conjugate set of NE-trending sinistral and NW-trending dextral strike-slip shear zones; and (4) Localized SE-directed gravitational collapse manifested by top-to-the-southeast kinematic indicators. Deformation within the SCB might have ceased by 752.2+/-2.7 Ma as indicated by an age given by an undeformed granite. The thermochron of samples collected throughout the SCB complexes shows a single cooling event that occurred between about 800 and 760 Ma. This cooling event could be accomplished by crustal exhumation resulting in regional collapse following the prolonged period of the contractional deformation of the SCB. This makes the SCB a possible metamorphic core complex.

  15. Structured analysis and modeling of complex systems

    Science.gov (United States)

    Strome, David R.; Dalrymple, Mathieu A.

    1992-01-01

    The Aircrew Evaluation Sustained Operations Performance (AESOP) facility at Brooks AFB, Texas, combines the realism of an operational environment with the control of a research laboratory. In recent studies we collected extensive data from the Airborne Warning and Control Systems (AWACS) Weapons Directors subjected to high and low workload Defensive Counter Air Scenarios. A critical and complex task in this environment involves committing a friendly fighter against a hostile fighter. Structured Analysis and Design techniques and computer modeling systems were applied to this task as tools for analyzing subject performance and workload. This technology is being transferred to the Man-Systems Division of NASA Johnson Space Center for application to complex mission related tasks, such as manipulating the Shuttle grappler arm.

  16. Structural and Electronic Investigations of Complex Intermetallic Compounds

    Energy Technology Data Exchange (ETDEWEB)

    Ko, Hyunjin [Iowa State Univ., Ames, IA (United States)

    2008-01-01

    In solid state chemistry, numerous investigations have been attempted to address the relationships between chemical structure and physical properties. Such questions include: (1) How can we understand the driving forces of the atomic arrangements in complex solids that exhibit interesting chemical and physical properties? (2) How do different elements distribute themselves in a solid-state structure? (3) Can we develop a chemical understanding to predict the effects of valence electron concentration on the structures and magnetic ordering of systems by both experimental and theoretical means? Although these issues are relevant to various compound classes, intermetallic compounds are especially interesting and well suited for a joint experimental and theoretical effort. For intermetallic compounds, the questions listed above are difficult to answer since many of the constituent atoms simply do not crystallize in the same manner as in their separate, elemental structures. Also, theoretical studies suggest that the energy differences between various structural alternatives are small. For example, Al and Ga both belong in the same group on the Periodic Table of Elements and share many similar chemical properties. Al crystallizes in the fcc lattice with 4 atoms per unit cell and Ga crystallizes in an orthorhombic unit cell lattice with 8 atoms per unit cell, which are both fairly simple structures (Figure 1). However, when combined with Mn, which itself has a very complex cubic crystal structure with 58 atoms per unit cell, the resulting intermetallic compounds crystallize in a completely different fashion. At the 1:1 stoichiometry, MnAl forms a very simple tetragonal lattice with two atoms per primitive unit cell, while MnGa crystallizes in a complicated rhombohedral unit cell with 26 atoms within the primitive unit cell. The mechanisms influencing the arrangements of atoms in numerous crystal structures have been studied theoretically by calculating electronic

  17. Structural motifs of diiodine complexes with amides and thioamides.

    Science.gov (United States)

    Parigoridi, Ioanna-Efpraxia; Corban, Ghada J; Hadjikakou, Sotiris K; Hadjiliadis, Nick; Kourkoumelis, Nikolaos; Kostakis, George; Psycharis, Vassilis; Raptopoulou, Catherine P; Kubicki, Maciej

    2008-10-14

    The reaction of 2-pyrimidone hydrochloride ([C(4)H(5)N(2)O](+)[Cl](-) or [PMOH(2)](+)[Cl](-)) with diiodine in a dichloromethane-methanol solution resulted in the formation of ([C(4)H(5)N(2)O](+))(2)[I(2)Cl(2)](2-) (1) complex. The compound was characterized by elemental analysis, FT-IR, DTA-TG and conductivity titrations. The crystal structure of 1 was also determined by X-ray diffraction at 294(1) K. Compound 1 is monoclinic, space group P2(1)/n, consisting of two cationic [PMOH(2)](+) species and a [I(2)Cl(2)](2-) counter dianion. The cation is in its keto form. Direct reaction of thiazolidine-2-thione (tzdtH), with diiodine in dichloromethane solution, on the other hand, led to the formation of a crystalline solid which contained two complexes of formulae [(tzdtH)(2)I](+)[I(3)](-).2I(2) (2) and [(tzdtH)I(2)](2).I(2) (2a) in a ratio of 90 to 10%. Complex 2a was characterized by X-ray analysis at 180(2) K. Compound is monoclinic, space group C2/c and contains two units of [(tzdtH)I(2)] "spoke" structures. Compound 1, as well as the known species iodonium salt [(tzdtH)(2)I](+)[I(3)](-).2I(2) (2) and the charge transfer (CT) iodine complexes of formulae [(bztzdtH)I(2)] (3) and [(bztzdtH)I(2)].I(2) (4) (bztzdtH = 2-mercaptobenzothiazole) with "spoke" and extended "spoke" structures respectively, were tested for their oxidizing activity towards 3,5-di-tert-butylcatechol to 3,5-di-tert-butyl-o-benzoquinone.

  18. Structure of β- N-dimethylamino-4-dodecyloxypropiophenone complexes with di- and polycarboxylic acids

    Science.gov (United States)

    Lebedeva, Tamara L.; Shandryuk, George A.; Sycheva, Tatyana I.; Bezborodov, Vladimir S.; Talroze, Raissa V.; Platé, Nicolai A.

    1995-07-01

    The type of bonds responsible for the complexation of di- and polyacids with the tertiary amine β- N-dimethylamino-4-dodecyloxypropiophenone is studied by means of FTIR spectroscopy. The complexes are shown to be stable due to strong H-bonding with partial charge transfer. The characteristic composition for complexes of polyacrylic, polymethacrylic and malonic acids is calculated as 2:1 (number of carboxylic groups per number of amine molecules) whereas glutaric acid forms complexes of different composition including 1:1. The characteristic composition results from the structure of the initial acid. The structures of both the characteristic complex and "excess" acid are also discussed.

  19. Direct AFM observation of an opening event of a DNA cuboid constructed via a prism structure.

    Science.gov (United States)

    Endo, Masayuki; Hidaka, Kumi; Sugiyama, Hiroshi

    2011-04-07

    A cuboid structure was constructed using a DNA origami design based on a square prism structure. The structure was characterized by atomic force microscopy (AFM) and dynamic light scattering. The real-time opening event of the cuboid was directly observed by high-speed AFM.

  20. Towards a unified study of extreme events using universality concepts and transdisciplinary analysis methods

    Science.gov (United States)

    Balasis, George; Donner, Reik V.; Donges, Jonathan F.; Radebach, Alexander; Eftaxias, Konstantinos; Kurths, Jürgen

    2013-04-01

    The dynamics of many complex systems is characterized by the same universal principles. In particular, systems which are otherwise quite different in nature show striking similarities in their behavior near tipping points (bifurcations, phase transitions, sudden regime shifts) and associated extreme events. Such critical phenomena are frequently found in diverse fields such as climate, seismology, or financial markets. Notably, the observed similarities include a high degree of organization, persistent behavior, and accelerated energy release, which are common to (among others) phenomena related to geomagnetic variability of the terrestrial magnetosphere (intense magnetic storms), seismic activity (electromagnetic emissions prior to earthquakes), solar-terrestrial physics (solar flares), neurophysiology (epileptic seizures), and socioeconomic systems (stock market crashes). It is an open question whether the spatial and temporal complexity associated with extreme events arises from the system's structural organization (geometry) or from the chaotic behavior inherent to the nonlinear equations governing the dynamics of these phenomena. On the one hand, the presence of scaling laws associated with earthquakes and geomagnetic disturbances suggests understanding these events as generalized phase transitions similar to nucleation and critical phenomena in thermal and magnetic systems. On the other hand, because of the structural organization of the systems (e.g., as complex networks) the associated spatial geometry and/or topology of interactions plays a fundamental role in the emergence of extreme events. Here, a few aspects of the interplay between geometry and dynamics (critical phase transitions) that could result in the emergence of extreme events, which is an open problem, will be discussed.

  1. How does structured sparsity work in abnormal event detection?

    DEFF Research Database (Denmark)

    Ren, Huamin; Pan, Hong; Olsen, Søren Ingvor

    the training, which is the due to the fact that abnormal videos are limited or even unavailable in advance in most video surveillance applications. As a result, there could be only one label in the training data which hampers supervised learning; 2) Even though there are multiple types of normal behaviors, how...... many normal patterns lie in the whole surveillance data is still unknown. This is because there is huge amount of video surveillance data and only a small proportion is used in algorithm learning, consequently, the normal patterns in the training data could be incomplete. As a result, any sparse...... structure learned from the training data could have a high bias and ruin the precision of abnormal event detection. Therefore, we in the paper propose an algorithm to solve the abnormality detection problem by sparse representation, in which local structured sparsity is preserved in coefficients. To better...

  2. A formalism for scattering of complex composite structures. I. Applications to branched structures of asymmetric sub-units

    DEFF Research Database (Denmark)

    Svaneborg, Carsten; Pedersen, Jan Skov

    2012-01-01

    to structural connectivity is completely decoupled from internal structure of the sub-units. This allows sub-units to be replaced by more complex structures. We illustrate the physical interpretation of the formalism diagrammatically. By applying a self-consistency requirement, we derive the pair distributions...

  3. The kinesin–tubulin complex: considerations in structural and functional complexity

    Directory of Open Access Journals (Sweden)

    Olmsted ZT

    2015-02-01

    Full Text Available Zachary T Olmsted, Andrew G Colliver, Janet L Paluh State University of New York Polytechnic Institute, Colleges of Nanoscale Science and Engineering, College of Nanoscale Science, Nanobioscience Constellation, Albany, NY, USA Abstract: The ability of cells to respond to external cues by appropriately manipulating their internal environment requires a dynamic microtubule cytoskeleton that is facilitated by associated kinesin motor interactions. The evolutionary adaptations of kinesins and tubulins when merged generate a highly adaptable communication and infrastructure cellular network that is important to understanding specialized cell functions, human disease, and disease therapies. Here, we review the state of the field in the complex relationship of kinesin–tubulin interactions. We propose 12 mechanistic specializations of kinesins. In one category, referred to as sortability, we describe how kinesin interactions with tubulin isoforms, isotypes, or posttranslationally modified tubulins contribute to diverse cellular roles. Fourteen kinesin families have previously been described. Here, we illustrate the great depth of functional complexity that is possible in members within a single kinesin family by mechanistic specialization through discussion of the well-studied Kinesin-14 family. This includes new roles of Kinesin-14 in regulating supramolecular structures such as the microtubule-organizing center γ-tubulin ring complex of centrosomes. We next explore the value of an improved mechanistic understanding of kinesin–tubulin interactions in regard to human development, disease mechanisms, and improving treatments that target kinesin–tubulin complexes. The ability to combine the current kinesin nomenclature along with a more precisely defined kinesin and tubulin molecular toolbox is needed to support more detailed exploration of kinesin–tubulin interaction mechanisms including functional uniqueness, redundancy, or adaptations to new

  4. GFP-like proteins as ubiquitous metazoan superfamily: evolution of functional features and structural complexity.

    Science.gov (United States)

    Shagin, Dmitry A; Barsova, Ekaterina V; Yanushevich, Yurii G; Fradkov, Arkady F; Lukyanov, Konstantin A; Labas, Yulii A; Semenova, Tatiana N; Ugalde, Juan A; Meyers, Ann; Nunez, Jose M; Widder, Edith A; Lukyanov, Sergey A; Matz, Mikhail V

    2004-05-01

    Homologs of the green fluorescent protein (GFP), including the recently described GFP-like domains of certain extracellular matrix proteins in Bilaterian organisms, are remarkably similar at the protein structure level, yet they often perform totally unrelated functions, thereby warranting recognition as a superfamily. Here we describe diverse GFP-like proteins from previously undersampled and completely new sources, including hydromedusae and planktonic Copepoda. In hydromedusae, yellow and nonfluorescent purple proteins were found in addition to greens. Notably, the new yellow protein seems to follow exactly the same structural solution to achieving the yellow color of fluorescence as YFP, an engineered yellow-emitting mutant variant of GFP. The addition of these new sequences made it possible to resolve deep-level phylogenetic relationships within the superfamily. Fluorescence (most likely green) must have already existed in the common ancestor of Cnidaria and Bilateria, and therefore GFP-like proteins may be responsible for fluorescence and/or coloration in virtually any animal. At least 15 color diversification events can be inferred following the maximum parsimony principle in Cnidaria. Origination of red fluorescence and nonfluorescent purple-blue colors on several independent occasions provides a remarkable example of convergent evolution of complex features at the molecular level.

  5. On the structure of thorium and americium adenosine triphosphate complexes

    International Nuclear Information System (INIS)

    Mostapha, Sarah; Berton, Laurence; Boubals, Nathalie; Zorz, Nicole; Charbonnel, Marie-Christine; Fontaine-Vive, Fabien; Den Auwer, Christophe; Solari, Pier Lorenzo

    2014-01-01

    The actinides are chemical poisons and radiological hazards. One challenge to better appraise their toxicity and develop countermeasures in case of exposure of living organisms is to better assess pathways of contamination. Because of the high chemical affinity of those actinide elements for phosphate groups and the ubiquity of such chemical functions in biochemistry, nucleotides and in particular adenosine triphosphate nucleotide (ATP) may be considered critical target building blocks for actinides. Combinations of spectroscopic techniques (Fourier transformed Infra Red [FTIR], Electro-spray Ionization Mass Spectrometry [ESI-MS], and Extended X-ray Absorption Fine Structure [EXAFS]) with quantum chemical calculations have been implemented in order to assess the actinides coordination arrangement with ATP. We describe and compare herein the interaction of ATP with thorium and americium; thorium(IV) as a representative of actinide(IV) like plutonium(IV) and americium(III) as a representative of all heavier actinides. In the case of thorium, an insoluble complex is readily formed. In the case of americium, a behavior identical to that described previously for lutetium has been observed with insoluble and soluble complexes. The comparative study of ATP complexation with Th(IV) and Am(III) shows their ability to form insoluble complexes for which a structural model has been proposed by analogy with previously described Lu(III) complexes. (authors)

  6. On the structure of thorium and americium adenosine triphosphate complexes.

    Science.gov (United States)

    Mostapha, Sarah; Fontaine-Vive, Fabien; Berthon, Laurence; Boubals, Nathalie; Zorz, Nicole; Solari, Pier Lorenzo; Charbonnel, Marie Christine; Den Auwer, Christophe

    2014-11-01

    The actinides are chemical poisons and radiological hazards. One challenge to better appraise their toxicity and develop countermeasures in case of exposure of living organisms is to better assess pathways of contamination. Because of the high chemical affinity of those actinide elements for phosphate groups and the ubiquity of such chemical functions in biochemistry, nucleotides and in particular adenosine triphosphate nucleotide (ATP) may be considered critical target building blocks for actinides. Combinations of spectroscopic techniques (Fourier transformed Infra Red [FTIR], Electrospray Ionization Mass Spectrometry [ESI-MS], and Extended X-ray Absorption Fine Structure [EXAFS]) with quantum chemical calculations have been implemented in order to assess the actinides coordination arrangement with ATP. We describe and compare herein the interaction of ATP with thorium and americium; thorium(IV) as a representative of actinide(IV) like plutonium(IV) and americium(III) as a representative of all heavier actinides. In the case of thorium, an insoluble complex is readily formed. In the case of americium, a behavior identical to that described previously for lutetium has been observed with insoluble and soluble complexes. The comparative study of ATP complexation with Th(IV) and Am(III) shows their ability to form insoluble complexes for which a structural model has been proposed by analogy with previously described Lu(III) complexes.

  7. A model based bayesian solution for characterization of complex damage scenarios in aerospace composite structures.

    Science.gov (United States)

    Reed, H; Leckey, Cara A C; Dick, A; Harvey, G; Dobson, J

    2018-01-01

    Ultrasonic damage detection and characterization is commonly used in nondestructive evaluation (NDE) of aerospace composite components. In recent years there has been an increased development of guided wave based methods. In real materials and structures, these dispersive waves result in complicated behavior in the presence of complex damage scenarios. Model-based characterization methods utilize accurate three dimensional finite element models (FEMs) of guided wave interaction with realistic damage scenarios to aid in defect identification and classification. This work describes an inverse solution for realistic composite damage characterization by comparing the wavenumber-frequency spectra of experimental and simulated ultrasonic inspections. The composite laminate material properties are first verified through a Bayesian solution (Markov chain Monte Carlo), enabling uncertainty quantification surrounding the characterization. A study is undertaken to assess the efficacy of the proposed damage model and comparative metrics between the experimental and simulated output. The FEM is then parameterized with a damage model capable of describing the typical complex damage created by impact events in composites. The damage is characterized through a transdimensional Markov chain Monte Carlo solution, enabling a flexible damage model capable of adapting to the complex damage geometry investigated here. The posterior probability distributions of the individual delamination petals as well as the overall envelope of the damage site are determined. Copyright © 2017 Elsevier B.V. All rights reserved.

  8. Novel complex MAD phasing and RNase H structural insights using selenium oligonucleotides

    Energy Technology Data Exchange (ETDEWEB)

    Abdur, Rob; Gerlits, Oksana O.; Gan, Jianhua; Jiang, Jiansheng; Salon, Jozef; Kovalevsky, Andrey Y.; Chumanevich, Alexander A.; Weber, Irene T.; Huang, Zhen, E-mail: huang@gsu.edu [Georgia State University, Atlanta, GA 30303 (United States)

    2014-02-01

    Selenium-derivatized oligonucleotides may facilitate phase determination and high-resolution structure determination for protein–nucleic acid crystallography. The Se atom-specific mutagenesis (SAM) strategy may also enhance the study of nuclease catalysis. The crystal structures of protein–nucleic acid complexes are commonly determined using selenium-derivatized proteins via MAD or SAD phasing. Here, the first protein–nucleic acid complex structure determined using selenium-derivatized nucleic acids is reported. The RNase H–RNA/DNA complex is used as an example to demonstrate the proof of principle. The high-resolution crystal structure indicates that this selenium replacement results in a local subtle unwinding of the RNA/DNA substrate duplex, thereby shifting the RNA scissile phosphate closer to the transition state of the enzyme-catalyzed reaction. It was also observed that the scissile phosphate forms a hydrogen bond to the water nucleophile and helps to position the water molecule in the structure. Consistently, it was discovered that the substitution of a single O atom by a Se atom in a guide DNA sequence can largely accelerate RNase H catalysis. These structural and catalytic studies shed new light on the guide-dependent RNA cleavage.

  9. Uranium hetero-bimetallic complexes: synthesis, structure and magnetic properties; Complexes heterobimetalliques de l'uranium: synthese, structure et proprietes magnetiques

    Energy Technology Data Exchange (ETDEWEB)

    Le Borgne, Th

    2000-10-04

    The aim of this thesis is to synthesize molecular complexes with uranium and transition metal ions in close proximity, to determine the nature of the magnetic interaction between them. We decided to use Schiff bases as assembling ligands, which are unusual for uranium (IV). Although the simplest Schiff bases, such as H{sub 2}Salen, lead to ligand exchange reactions, the bi-compartmental Schiff base H{sub 4}L{sup 6} (bis(3-hydroxy-salicylidene) - 2,2-dimethyl-propylene) allows the crystal structure determination of the complex [L{sup 6}Cu(pyr)]U[L{sup 6}Cu].2pyr, obtained by reaction of the metallo-ligand H{sub 2}L{sup 6}Cu with U(acac){sub 4}. In this manner, the complexes [L{sup 6}Co(pyr)]{sub 2}U and [L{sup 6}Ni(pyr)]{sub 2}U.pyr were also isolated, as well as the compounds in which the paramagnetic ions have been exchanged by the diamagnetic ions Zn{sup II}, Zr{sup IV} and Th{sup IV}': [L{sup 6}Zn(pyr)]{sub 2}U, [L{sup 6}Cu]{sub 2}Zr and [L{sup 6}Cu(pyr)]Th[L{sup 6}Cu].2pyr. These complexes are the first which involve three metallic centres assembling by the means of a hexa-dentate Schiff base. The crystalline structures show, for all these complexes, the outstanding orthogonal arrangement of the two fragments L{sup 6}M around the central atom which is in a dodecahedral environment of eight oxygen atoms of two Schiff bases. The syntheses of the isostructural complexes Cu2{sup II} and Zn{sub 2}U in which the uranium (IV) ion is close, in the first one, to the paramagnetic ion Cu{sup II} and, in the second one, to the diamagnetic ion Zn{sup II}, has allowed the use of the empiric method to determine the nature of the magnetic interaction between an f element and a transition metal. The comparison of the magnetic behaviour of two complexes Cu{sub 2}U and Zn{sub 2}U, expressed by the variation of {chi}T vs T, reveals the ferromagnetic interaction in the heart of the triad Cu-U-Cu. The magnetic behaviour of the complexes Cu{sub 2}Th et Cu{sub 2}Zr which does not

  10. Crystal structure of the tyrosine kinase domain of the hepatocyte growth factor receptor c-Met and its complex with the microbial alkaloid K-252a.

    Science.gov (United States)

    Schiering, Nikolaus; Knapp, Stefan; Marconi, Marina; Flocco, Maria M; Cui, Jean; Perego, Rita; Rusconi, Luisa; Cristiani, Cinzia

    2003-10-28

    The protooncogene c-met codes for the hepatocyte growth factor receptor tyrosine kinase. Binding of its ligand, hepatocyte growth factor/scatter factor, stimulates receptor autophosphorylation, which leads to pleiotropic downstream signaling events in epithelial cells, including cell growth, motility, and invasion. These events are mediated by interaction of cytoplasmic effectors, generally through Src homology 2 (SH2) domains, with two phosphotyrosine-containing sequence motifs in the unique C-terminal tail of c-Met (supersite). There is a strong link between aberrant c-Met activity and oncogenesis, which makes this kinase an important cancer drug target. The furanosylated indolocarbazole K-252a belongs to a family of microbial alkaloids that also includes staurosporine. It was recently shown to be a potent inhibitor of c-Met. Here we report the crystal structures of an unphosphorylated c-Met kinase domain harboring a human cancer mutation and its complex with K-252a at 1.8-A resolution. The structure follows the well established architecture of protein kinases. It adopts a unique, inhibitory conformation of the activation loop, a catalytically noncompetent orientation of helix alphaC, and reveals the complete C-terminal docking site. The first SH2-binding motif (1349YVHV) adopts an extended conformation, whereas the second motif (1356YVNV), a binding site for Grb2-SH2, folds as a type II Beta-turn. The intermediate portion of the supersite (1353NATY) assumes a type I Beta-turn conformation as in an Shc-phosphotyrosine binding domain peptide complex. K-252a is bound in the adenosine pocket with an analogous binding mode to those observed in previously reported structures of protein kinases in complex with staurosporine.

  11. Copper-based metal coordination complexes with Voriconazole ligand: Syntheses, structures and antimicrobial properties

    Science.gov (United States)

    Zhao, Yan-Ming; Tang, Gui-Mei; Wang, Yong-Tao; Cui, Yue-Zhi; Ng, Seik Weng

    2018-03-01

    Three new chiral metal coordination complexes, namely, [Cu(FZ)2(CH3COO)2(H2O)]·2H2O (1), [Cu(FZ)2(NO3)2] (2), and [Cu2(FZ)2 (H2O)8](SO4)2·4H2O (3) [FZ = (2R,3S)-2-(2,4-difluorophenyl)-3-(5-fluoro-4-pyrimidiny)-1-(1H-1,2,4-triazol-1-yl)-2-butanol) (Voriconazole)] have been obtained by the reaction of Cu(II) salts and the free ligand FZ at room temperature. Complexes 1-3 were structurally characterized by X-ray single-crystal diffraction, IR, UV-vis, powder X-ray diffraction (PXRD), and thermogravimetric analysis (TGA). Complex 1 crystallizes in the chiral space group C2, which exhibits a mono-nuclear structure. Both complexes 2 and 3 display a one-dimensional (1D) tape structure, which crystallize in chiral space group P21212 and P212121, respectively. Among these complexes, there exist a variety of hydrogen bonds and stacking interactions, through which a three-dimensional supramolecular architecture will be generated. Compared with the standard (Voriconazole), these Cu-based complexes show the more potent inhibiting efficiency against the species of Candida and Aspergillus. Moreover, among these complexes, complex 1 shows the most excellent efficiency.

  12. Typological diversity of tall buildings and complexes in relation to their functional structure

    Science.gov (United States)

    Generalov, Viktor P.; Generalova, Elena M.; Kalinkina, Nadezhda A.; Zhdanova, Irina V.

    2018-03-01

    The paper focuses on peculiarities of tall buildings and complexes, their typology and its formation in relation to their functional structure. The research is based on the analysis of tall buildings and complexes and identifies the following main functional elements of their formation: residential, administrative (office), hotel elements. The paper also considers the following services as «disseminated» in the space-planning structure: shops, medicine, entertainment, kids and sports facilities, etc., their location in the structure of the total bulk of the building and their impact on typological diversity. Research results include suggestions to add such concepts as «single-function tall buildings» and «mixed-use tall buildings and complexes» into the classification of tall buildings. In addition, if a single-function building or complex performs serving functions, it is proposed to add such concepts as «a residential tall building (complex) with provision of services», «an administrative (public) tall building (complex) with provision of services» into the classification of tall buildings. For mixed-use buildings and complexes the following terms are suggested: «a mixed-use tall building with provision of services», «a mixed-use tall complex with provision of services».

  13. The Gd14Ag51 structure type and its relation to some complex amalgam structures

    International Nuclear Information System (INIS)

    Tambornino, Frank; Sappl, Jonathan; Hoch, Constantin

    2015-01-01

    Highlights: • The Gd 14 Ag 51 structure type has been revisited on the basis of single crystal diffraction data. • Symmetry analysis from electron density and TEM shows the space group P6/m to be true. • Gd 14 Ag 51 shows good metallic behaviour. • Structure relations to alkali, alkaline-earth and rare-earth metal amalgams can be established. • Complexity values for the RE 14 Ag 51 structure family were calculated. - Abstract: A plethora of binary and ternary intermetallic compounds has been assigned to the Gd 14 Ag 51 structure type, crystallising in the hexagonal system (space group P6/m, a = 1264.30(18) pm, c = 933.58(11) pm for Gd 14 Ag 51 ). Starting in the late 1960s, much work has been invested in the structural elucidation of these crystal structures. However, reliable single crystal data are scarce, and most structure type assignments have been performed merely on the basis of powder data. We have redetermined four representatives of the binary RE 14 Ag 51 structure type (RE = Y, Ce, Gd, Tb) with modern high-precision single crystal X-ray methods. The assignment of the Gd 14 Ag 51 structure type to space group P6/m was additionally verified by careful analysis of high resolution transmission electron micrographs. We emphasise the close relation of the Gd 14 Ag 51 structure type to the structures of some recently described amalgams of similar composition focussing on disorder phenomena and structural complexity. Furthermore, we provide detailed information on synthesis as well as electrical and magnetic properties for Gd 14 Ag 51 , the parent compound of this structure family

  14. X-ray laser diffraction for structure determination of the rhodopsin-arrestin complex

    Science.gov (United States)

    Zhou, X. Edward; Gao, Xiang; Barty, Anton; Kang, Yanyong; He, Yuanzheng; Liu, Wei; Ishchenko, Andrii; White, Thomas A.; Yefanov, Oleksandr; Han, Gye Won; Xu, Qingping; de Waal, Parker W.; Suino-Powell, Kelly M.; Boutet, Sébastien; Williams, Garth J.; Wang, Meitian; Li, Dianfan; Caffrey, Martin; Chapman, Henry N.; Spence, John C. H.; Fromme, Petra; Weierstall, Uwe; Stevens, Raymond C.; Cherezov, Vadim; Melcher, Karsten; Xu, H. Eric

    2016-04-01

    Serial femtosecond X-ray crystallography (SFX) using an X-ray free electron laser (XFEL) is a recent advancement in structural biology for solving crystal structures of challenging membrane proteins, including G-protein coupled receptors (GPCRs), which often only produce microcrystals. An XFEL delivers highly intense X-ray pulses of femtosecond duration short enough to enable the collection of single diffraction images before significant radiation damage to crystals sets in. Here we report the deposition of the XFEL data and provide further details on crystallization, XFEL data collection and analysis, structure determination, and the validation of the structural model. The rhodopsin-arrestin crystal structure solved with SFX represents the first near-atomic resolution structure of a GPCR-arrestin complex, provides structural insights into understanding of arrestin-mediated GPCR signaling, and demonstrates the great potential of this SFX-XFEL technology for accelerating crystal structure determination of challenging proteins and protein complexes.

  15. The Influence of Fluorination on Structure of the Trifluoroacetonitrile Water Complex

    Science.gov (United States)

    Lin, Wei; Wu, Anan; Lu, Xin; Obenchain, Daniel A.; Novick, Stewart E.

    2015-06-01

    Acetonitrile, CH_3CN, and trifluoroacetonitrile, CF_3CN, are symmetric tops. In a recent study of the rotational spectrum of the acetonitrile and water complex, it was observed that the structure was also an effective symmetric top, with the external hydrogen freely rotating about the O-H bond aligned towards the nitrogen of the cyanide of CH_3CN. Unlike the CH_3CN-H_2O complex, the CH_3CN-Ar and CF_3CN-Ar complexes were observed to be asymmetric tops. Having a series of symmetric and asymmetric top complexes of acetonitrile and trifluoracetonitrile for comparison, we report the rotational spectrum of the weakly bound complex between trifluoroacetonitrile and water. Rotational constants and quadrupole coupling constants will be presented, and the structure of CF_3CN-H_2O will be revealed. Lovas, F.J.; Sobhanadri, J. Microwave rotational spectral study of CH_3CN-H_2O and Ar-CH_3CN. J. Mol. Spetrosc. 2015, 307, 59-64. SPOILER ALERT: It's an asymmetric top.

  16. Imaging and structural studies of DNA–protein complexes and membrane ion channels

    KAUST Repository

    Marini, Monica; Limongi, Tania; Falqui, Andrea; Genovese, Alessandro; Allione, Marco; Moretti, Manola; Lopatin, Sergei; Tirinato, Luca; Das, Gobind; Torre, Bruno; Giugni, Andrea; Cesca, F.; Benfenati, F.; Di Fabrizio, Enzo M.

    2017-01-01

    In bio-imaging by electron microscopy, damage of the sample and limited contrast are the two main hurdles for reaching high image quality. We extend a new preparation method based on nanofabrication and super-hydrophobicity to the imaging and structural studies of nucleic acids, nucleic acid-protein complexes (DNA/Rad51 repair protein complex) and neuronal ion channels (gap-junction, K+ and GABA(A) channels) as paradigms of biological significance and increasing complexity. The preparation method is based on the liquid phase and is compatible with physiological conditions. Only in the very last stage, samples are dried for TEM analysis. Conventional TEM and high-resolution TEM (HRTEM) were used to achieve a resolution of 3.3 and 1.5 angstrom, respectively. The EM dataset quality allows the determination of relevant structural and metrological information on the DNA structure, DNA-protein interactions and ion channels, allowing the identification of specific macromolecules and their structure.

  17. Imaging and structural studies of DNA–protein complexes and membrane ion channels

    KAUST Repository

    Marini, Monica

    2017-01-17

    In bio-imaging by electron microscopy, damage of the sample and limited contrast are the two main hurdles for reaching high image quality. We extend a new preparation method based on nanofabrication and super-hydrophobicity to the imaging and structural studies of nucleic acids, nucleic acid-protein complexes (DNA/Rad51 repair protein complex) and neuronal ion channels (gap-junction, K+ and GABA(A) channels) as paradigms of biological significance and increasing complexity. The preparation method is based on the liquid phase and is compatible with physiological conditions. Only in the very last stage, samples are dried for TEM analysis. Conventional TEM and high-resolution TEM (HRTEM) were used to achieve a resolution of 3.3 and 1.5 angstrom, respectively. The EM dataset quality allows the determination of relevant structural and metrological information on the DNA structure, DNA-protein interactions and ion channels, allowing the identification of specific macromolecules and their structure.

  18. Thermodynamical properties and thermoelastic coupling of complex macroscopic structure

    International Nuclear Information System (INIS)

    Fabbri, M.; Sacripanti, A.

    1996-11-01

    Gross qualitative/quantitative analysis about thermodynamical properties and thermoelastic coupling (or elastocaloric effect) of complex macroscopic structure (running shoes) is performed by infrared camera. The experimental results showed the achievability of a n industrial research project

  19. The "Mozart effect": an electroencephalographic analysis employing the methods of induced event-related desynchronization/synchronization and event-related coherence.

    Science.gov (United States)

    Jausovec, Norbert; Habe, Katarina

    2003-01-01

    The event-related responses of 18 individuals were recorded while they were listening to 3 music clips of 6 s duration which were repeated 30 times each. The music clips differed in the level of their complex structure, induced mood, musical tempo and prominent frequency. They were taken from Mozart's sonata (K. 448), and Brahms' Hungarian dance (no. 5). The third clip was a simplified version of the theme taken from Haydn's symphony (no. 94) played by a computer synthesizer. Significant differences in induced event-related desynchronization between the 3 music clips were only observed in the lower-1 alpha band which is related to attentional processes. A similar pattern was observed for the coherence measures. While respondents listened to the Mozart clip, coherence in the lower alpha bands increased more, whereas in the gamma band a less pronounced increase was observed as compared with the Brahms and Haydn clips. The clustering of the three clips based on EEG measures distinguished between the Mozart clip on the one hand, and the Haydn and Brahms clips on the other, even though the Haydn and Brahms clips were at the opposite extremes with regard to the mood they induced in listeners, musical tempo, and complexity of structure. This would suggest that Mozart's music--with no regard to the level of induced mood, musical tempo and complexity--influences the level of arousal. It seems that modulations in the frequency domain of Mozart's sonata have the greatest influence on the reported neurophysiological activity.

  20. The structure of complex networks theory and applications

    CERN Document Server

    Estrada, Ernesto

    2012-01-01

    This book deals with the analysis of the structure of complex networks by combining results from graph theory, physics, and pattern recognition. The book is divided into two parts. 11 chapters are dedicated to the development of theoretical tools for the structural analysis of networks, and 7 chapters are illustrating, in a critical way, applications of these tools to real-world scenarios. The first chapters provide detailed coverage of adjacency and metric and topologicalproperties of networks, followed by chapters devoted to the analysis of individual fragments and fragment-based global inva

  1. Synthesis, crystal structure and applications of palladium thiosalicylate complexes

    Directory of Open Access Journals (Sweden)

    S.B. Moosun

    2017-05-01

    Full Text Available Three palladium thiosalicylate complexes [Pd(tb(bipy]·3H2O (1, [Pd2(tb2(bipy2]·(dtdb2 (2 and [Pd2(tb2(phen2]·dtdb·H2O (3 (bipy = bipyridine; phen = phenanthroline were prepared from the reaction of PdCl2(CH3CN2 with dithiosalicylic acid (dtdb which underwent cleavage to form thiobenzoate anion (tb in DMF/MeOH. Square planar geometries of the complexes with a N2SO coordination type were proposed on the basis of single crystal X-ray structural study. The presence of trapped and uncoordinated dtdb was observed in complexes 2 and 3. Complexes 1–3 were evaluated as catalysts for Heck coupling reactions of methyl acrylate with iodobenzene, and showed moderate activities at a very low catalyst loading. Complex 1 was found to inhibit the growth of bacteria and scavenge free radicals efficiently.

  2. Why Rules Matter in Complex Event Processing...and Vice Versa

    Science.gov (United States)

    Vincent, Paul

    Many commercial and research CEP solutions are moving beyond simple stream query languages to more complete definitions of "process" and thence to "decisions" and "actions". And as capabilities increase in event processing capabilities, there is an increasing realization that the humble "rule" is as relevant to the event cloud as it is to specific services. Less obvious is how much event processing has to offer the process and rule execution and management technologies. Does event processing change the way we should manage businesses, processes and services, together with their embedded (and hopefully managed) rulesets?

  3. Cationic liposome/DNA complexes: from structure to interactions with cellular membranes.

    Science.gov (United States)

    Caracciolo, Giulio; Amenitsch, Heinz

    2012-10-01

    Gene-based therapeutic approaches are based upon the concept that, if a disease is caused by a mutation in a gene, then adding back the wild-type gene should restore regular function and attenuate the disease phenotype. To deliver the gene of interest, both viral and nonviral vectors are used. Viruses are efficient, but their application is impeded by detrimental side-effects. Among nonviral vectors, cationic liposomes are the most promising candidates for gene delivery. They form stable complexes with polyanionic DNA (lipoplexes). Despite several advantages over viral vectors, the transfection efficiency (TE) of lipoplexes is too low compared with those of engineered viral vectors. This is due to lack of knowledge about the interactions between complexes and cellular components. Rational design of efficient lipoplexes therefore requires deeper comprehension of the interactions between the vector and the DNA as well as the cellular pathways and mechanisms involved. The importance of the lipoplex structure in biological function is revealed in the application of synchrotron small-angle X-ray scattering in combination with functional TE measurements. According to current understanding, the structure of lipoplexes can change upon interaction with cellular membranes and such changes affect the delivery efficiency. Recently, a correlation between the mechanism of gene release from complexes, the structure, and the physical and chemical parameters of the complexes has been established. Studies aimed at correlating structure and activity of lipoplexes are reviewed herein. This is a fundamental step towards rational design of highly efficient lipid gene vectors.

  4. Water regime history drives responses of soil Namib Desert microbial communities to wetting events

    Science.gov (United States)

    Frossard, Aline; Ramond, Jean-Baptiste; Seely, Mary; Cowan, Don A.

    2015-07-01

    Despite the dominance of microorganisms in arid soils, the structures and functional dynamics of microbial communities in hot deserts remain largely unresolved. The effects of wetting event frequency and intensity on Namib Desert microbial communities from two soils with different water-regime histories were tested over 36 days. A total of 168 soil microcosms received wetting events mimicking fog, light rain and heavy rainfall, with a parallel “dry condition” control. T-RFLP data showed that the different wetting events affected desert microbial community structures, but these effects were attenuated by the effects related to the long-term adaptation of both fungal and bacterial communities to soil origins (i.e. soil water regime histories). The intensity of the water pulses (i.e. the amount of water added) rather than the frequency of wetting events had greatest effect in shaping bacterial and fungal community structures. In contrast to microbial diversity, microbial activities (enzyme activities) showed very little response to the wetting events and were mainly driven by soil origin. This experiment clearly demonstrates the complexity of microbial community responses to wetting events in hyperarid hot desert soil ecosystems and underlines the dynamism of their indigenous microbial communities.

  5. Distances, Kinematics, And Structure Of The Orion Complex

    Science.gov (United States)

    Kounkel, Marina; Hartmann, Lee

    2018-01-01

    I present an analysis of the structure and kinematics of the Orion Molecular Cloud Complex in an effort to better characterize the dynamical state of the closest region of ongoing massive star formation. I measured stellar parallax and proper motions with Orion Complex. This includes the first direct distance measurements for sources that are located outside of the Orion Nebula. I identified a number of binary systems in the VLBI dataset and fitted their orbital motion, which allows for the direct measurement of the masses of the individual components. Additionally, I have identified several stars that have been ejected from the Orion Nebula due to strong gravitational interactions with the most massive members. I complemented the parallax and proper motion measurements with the observations of optical radial velocities of the stars toward the Orion Complex, probing the histories of both dynamic evolution and star formation in the region, providing a 6-dimensional model of the Complex. These observations can serve as a baseline for comparison of the upcoming results from the Gaia space telescope

  6. Synthesis and X-ray structure of the dysprosium(III) complex derived ...

    African Journals Online (AJOL)

    Synthesis and X-ray structure of the dysprosium(III) complex derived from the ligand 5-chloro-1 ... Bulletin of the Chemical Society of Ethiopia ... synthesized and its crystal structure determined by single X-ray diffraction at room temperature.

  7. A Validation System for the Complex Event Processing Directives of the ATLAS Shifter Assistant Tool

    CERN Document Server

    Anders, Gabriel; The ATLAS collaboration; Kazarov, Andrei; Lehmann Miotto, Giovanna; Santos, Alejandro; Soloviev, Igor

    2015-01-01

    Complex Event Processing (CEP) is a methodology that combines data from different sources in order to identify events or patterns that need particular attention. It has gained a lot of momentum in the computing world in the past few years and is used in ATLAS to continuously monitor the behaviour of the data acquisition system, to trigger corrective actions and to guide the experiment’s operators. This technology is very powerful, if experts regularly insert and update their knowledge about the system’s behaviour into the CEP engine. Nevertheless, writing or modifying CEP directives is not trivial since the used programming paradigm is quite different with respect to what developers are normally familiar with. In order to help experts verify that the directives work as expected, we have thus developed a complete testing and validation environment. This system consists of three main parts: the first is the persistent storage of all relevant data streams that are produced during data taking, the second is a...

  8. A Validation System for the Complex Event Processing Directives of the ATLAS Shifter Assistant Tool

    CERN Document Server

    Santos, Alejandro; The ATLAS collaboration; Avolio, Giuseppe; Kazarov, Andrei; Lehmann Miotto, Giovanna; Soloviev, Igor

    2015-01-01

    Complex Event Processing (CEP) is a methodology that combines data from many sources in order to identify events or patterns that need particular attention. It has gained a lot of momentum in the computing world in the past few years and is used in ATLAS to continuously monitor the behaviour of the data acquisition system, to trigger corrective actions and to guide the experiment’s operators. This technology is very powerful, if experts regularly insert and update their knowledge about the system’s behaviour into the CEP engine. Nevertheless, writing or modifying CEP rules is not trivial since the used programming paradigm is quite different with respect to what developers are normally familiar with. In order to help experts verify that the directives work as expected, we have thus developed a complete testing and validation environment. This system consists of three main parts: the first is the data reader from existing storage of all relevant data streams that are produced during data taking, the second...

  9. Structure of a Complete Mediator-RNA Polymerase II Pre-Initiation Complex.

    Science.gov (United States)

    Robinson, Philip J; Trnka, Michael J; Bushnell, David A; Davis, Ralph E; Mattei, Pierre-Jean; Burlingame, Alma L; Kornberg, Roger D

    2016-09-08

    A complete, 52-protein, 2.5 million dalton, Mediator-RNA polymerase II pre-initiation complex (Med-PIC) was assembled and analyzed by cryo-electron microscopy and by chemical cross-linking and mass spectrometry. The resulting complete Med-PIC structure reveals two components of functional significance, absent from previous structures, a protein kinase complex and the Mediator-activator interaction region. It thereby shows how the kinase and its target, the C-terminal domain of the polymerase, control Med-PIC interaction and transcription. Copyright © 2016 Elsevier Inc. All rights reserved.

  10. Significance tests for functional data with complex dependence structure

    KAUST Repository

    Staicu, Ana-Maria; Lahiri, Soumen N.; Carroll, Raymond J.

    2015-01-01

    We propose an L (2)-norm based global testing procedure for the null hypothesis that multiple group mean functions are equal, for functional data with complex dependence structure. Specifically, we consider the setting of functional data with a

  11. Isotope-edited proton NMR study on the structure of a pepsin/inhibitor complex

    International Nuclear Information System (INIS)

    Fesik, S.W.; Luly, J.R.; Erickson, J.W.; Abad-Zapatero, C.

    1988-01-01

    A general approach is illustrated for providing detailed structural information on large enzyme/inhibitor complexes using NMR spectroscopy. The method involves the use of isotopically labeled ligands to simplify two-dimensional NOE spectra of large molecular complexes by isotope-editing techniques. With this approach, the backbone and side-chain conformations (at the P 2 and P 3 sites) of a tightly bound inhibitor of porcine pepsin have bene determined. In addition, structural information on the active site of pepsin has been obtained. Due to the sequence homology between porcine pepsin and human renin, this structural information may prove useful for modeling renin/inhibitor complexes with the ultimate goal of designing more effective renin inhibitors. Moreover, this general approach can be applied to study other biological systems of interest such as other enzyme/inhibitor complexes, ligands bound to soluble receptors, and enzyme/substrate interactions

  12. Structure and tectonic evolution of the southwestern Trinidad dome, Escambray complex, Central Cuba: Insights into deformation in an accretionary wedge

    Science.gov (United States)

    Despaigne-Díaz, Ana Ibis; García Casco, Antonio; Cáceres Govea, Dámaso; Wilde, Simon A.; Millán Trujillo, Guillermo

    2017-10-01

    The Trinidad dome, Escambray complex, Cuba, forms part of an accretionary wedge built during intra-oceanic subduction in the Caribbean from the Late Cretaceous to Cenozoic. The structure reflects syn-subduction exhumation during thickening of the wedge, followed by extension. Field mapping, metamorphic and structural analysis constrain the tectonic evolution into five stages. Three ductile deformation events (D1, D2 and D3) are related to metamorphism in a compressional setting and formation of several nappes. D1 subduction fabrics are only preserved as relict S1 foliation and rootless isoclinal folds strongly overprinted by the main S2 foliation. The S2 foliation is parallel to sheared serpentinised lenses that define tectonic contacts, suggesting thrust stacks and underthrusting at mantle depths. Thrusting caused an inverted metamorphic structure with higher-grade on top of lower-grade nappes. Exhumation started during D2 when the units were incorporated into the growing accretionary wedge along NNE-directed thrust faults and was accompanied by substantial decompression and cooling. Folding and thrusting continued during D3 and marks the transition from ductile to brittle-ductile conditions at shallower crustal levels. The D4-5 events are related to extension and contributed to the final exhumation (likely as a core complex). D4 is associated with a regional spaced S4 cleavage, late open folds, and numerous extension veins, whereas D5 is recorded by normal and strike-slip faults affecting all nappes. The P-t path shows rapid exhumation during D2 and slower rates during D3 when the units were progressively incorporated into the accretionary prism. The domal shape formed in response to tectonic denudation assisted by normal faulting and erosion at the surface during the final stages of structural development. These results support tectonic models of SW subduction of the Proto-Caribbean crust under the Caribbean plate during the latest Cretaceous and provide

  13. Analysis of the structure of complex networks at different resolution levels

    Energy Technology Data Exchange (ETDEWEB)

    Arenas, A.; Fernandez, A.; Gomez, S.

    2008-02-28

    Modular structure is ubiquitous in real-world complex networks, and its detection is important because it gives insights in the structure-functionality relationship. The standard approach is based on the optimization of a quality function, modularity, which is a relative quality measure for a partition of a network into modules. Recently some authors have pointed out that the optimization of modularity has a fundamental drawback: the existence of a resolution limit beyond which no modular structure can be detected even though these modules might have own entity. The reason is that several topological descriptions of the network coexist at different scales, which is, in general, a fingerprint of complex systems. Here we propose a method that allows for multiple resolution screening of the modular structure. The method has been validated using synthetic networks, discovering the predefined structures at all scales. Its application to two real social networks allows to find the exact splits reported in the literature, as well as the substructure beyond the actual split.

  14. Structure and Function of p97 and Pex1/6 Type II AAA+ Complexes.

    Science.gov (United States)

    Saffert, Paul; Enenkel, Cordula; Wendler, Petra

    2017-01-01

    Protein complexes of the Type II AAA+ (ATPases associated with diverse cellular activities) family are typically hexamers of 80-150 kDa protomers that harbor two AAA+ ATPase domains. They form double ring assemblies flanked by associated domains, which can be N-terminal, intercalated or C-terminal to the ATPase domains. Most prominent members of this family include NSF (N-ethyl-maleimide sensitive factor), p97/VCP (valosin-containing protein), the Pex1/Pex6 complex and Hsp104 in eukaryotes and ClpB in bacteria. Tremendous efforts have been undertaken to understand the conformational dynamics of protein remodeling type II AAA+ complexes. A uniform mode of action has not been derived from these works. This review focuses on p97/VCP and the Pex1/6 complex, which both structurally remodel ubiquitinated substrate proteins. P97/VCP plays a role in many processes, including ER- associated protein degradation, and the Pex1/Pex6 complex dislocates and recycles the transport receptor Pex5 from the peroxisomal membrane during peroxisomal protein import. We give an introduction into existing knowledge about the biochemical and cellular activities of the complexes before discussing structural information. We particularly emphasize recent electron microscopy structures of the two AAA+ complexes and summarize their structural differences.

  15. Structural and functional networks in complex systems with delay.

    Science.gov (United States)

    Eguíluz, Víctor M; Pérez, Toni; Borge-Holthoefer, Javier; Arenas, Alex

    2011-05-01

    Functional networks of complex systems are obtained from the analysis of the temporal activity of their components, and are often used to infer their unknown underlying connectivity. We obtain the equations relating topology and function in a system of diffusively delay-coupled elements in complex networks. We solve exactly the resulting equations in motifs (directed structures of three nodes) and in directed networks. The mean-field solution for directed uncorrelated networks shows that the clusterization of the activity is dominated by the in-degree of the nodes, and that the locking frequency decreases with increasing average degree. We find that the exponent of a power law degree distribution of the structural topology γ is related to the exponent of the associated functional network as α=(2-γ)(-1) for γ<2. © 2011 American Physical Society

  16. An informatics structure for the component event data bank of the ERDS feasibility project

    International Nuclear Information System (INIS)

    Capobianchi, S.; Borella, A.

    1980-01-01

    The development of the ERDS involves complex problems in organisation and data processing and it has therefore been decided to proceed by means of pilot experiments in order to test in practice the proposed solutions. The first experiment is concerned with the development of a computerised model for collecting, handling and retrieving raw data events through an experimental Component Event Data Bank (CEDB). With CEDB this refers to organised information related to events such as failures, repairs, maintenance actions etc., concerning major LWR components of which the technical specification, operational requirements and environmental conditions are specified in detail. This pilot experiment is indeed the most challenging in the framework of the ERDS feasibility project. It is foreseen that the raw data will be supplied by national European data banks using forms and codes proper to each of them. The conversion and standardisation of these data into homogeneous 'European' codes and classifications is for the most part automatically performed. (author)

  17. Knowledge structures and the acquisition of a complex skill.

    Science.gov (United States)

    Day, E A; Arthur, W; Gettman, D

    2001-10-01

    The purpose of this study was to examine the viability of knowledge structures as an operationalization of learning in the context of a task that required a high degree of skill. Over the course of 3 days, 86 men participated in 9 training sessions and learned a complex video game. At the end of acquisition, participants' knowledge structures were assessed. After a 4-day nonpractice interval, trainees completed tests of skill retention and skill transfer. Findings indicated that the similarity of trainees' knowledge structures to an expert structure was correlated with skill acquisition and was predictive of skill retention and skill transfer. However, the magnitude of these effects was dependent on the method used to derive the expert referent structure. Moreover, knowledge structures mediated the relationship between general cognitive ability and skill-based performance.

  18. Structural Information Inference from Lanthanoid Complexing Systems: Photoluminescence Studies on Isolated Ions

    Science.gov (United States)

    Greisch, Jean Francois; Harding, Michael E.; Chmela, Jiri; Klopper, Willem M.; Schooss, Detlef; Kappes, Manfred M.

    2016-06-01

    The application of lanthanoid complexes ranges from photovoltaics and light-emitting diodes to quantum memories and biological assays. Rationalization of their design requires a thorough understanding of intramolecular processes such as energy transfer, charge transfer, and non-radiative decay involving their subunits. Characterization of the excited states of such complexes considerably benefits from mass spectrometric methods since the associated optical transitions and processes are strongly affected by stoichiometry, symmetry, and overall charge state. We report herein spectroscopic measurements on ensembles of ions trapped in the gas phase and soft-landed in neon matrices. Their interpretation is considerably facilitated by direct comparison with computations. The combination of energy- and time-resolved measurements on isolated species with density functional as well as ligand-field and Franck-Condon computations enables us to infer structural as well as dynamical information about the species studied. The approach is first illustrated for sets of model lanthanoid complexes whose structure and electronic properties are systematically varied via the substitution of one component (lanthanoid or alkali,alkali-earth ion): (i) systematic dependence of ligand-centered phosphorescence on the lanthanoid(III) promotion energy and its impact on sensitization, and (ii) structural changes induced by the substitution of alkali or alkali-earth ions in relation with structures inferred using ion mobility spectroscopy. The temperature dependence of sensitization is briefly discussed. The focus is then shifted to measurements involving europium complexes with doxycycline an antibiotic of the tetracycline family. Besides discussing the complexes' structural and electronic features, we report on their use to monitor enzymatic processes involving hydrogen peroxide or biologically relevant molecules such as adenosine triphosphate (ATP).

  19. The structure of the ternary Eg5–ADP–ispinesib complex

    Energy Technology Data Exchange (ETDEWEB)

    Talapatra, S. K., E-mail: s.talapatra@beatson.gla.ac.uk; Schüttelkopf, A. W., E-mail: s.talapatra@beatson.gla.ac.uk; Kozielski, F. [The Beatson Institute for Cancer Research, Garscube Estate, Switchback Road, Bearsden, Glasgow G61 1BD, Scotland (United Kingdom)

    2012-10-01

    The complex between the motor protein Eg5 and the phase II clinical candidate ispinesib provides insights into the mechanism of action of this important class of inhibitors. The human kinesin Eg5 is responsible for bipolar spindle formation during early mitosis. Inhibition of Eg5 triggers the formation of monoastral spindles, leading to mitotic arrest that eventually causes apoptosis. There is increasing evidence that Eg5 constitutes a potential drug target for the development of cancer chemotherapeutics. The most advanced Eg5-targeting agent is ispinesib, which exhibits potent antitumour activity and is currently in multiple phase II clinical trials. In this study, the crystal structure of the Eg5 motor domain in complex with ispinesib, supported by kinetic and thermodynamic binding data, is reported. Ispinesib occupies the same induced-fit pocket in Eg5 as other allosteric inhibitors, making extensive hydrophobic interactions with the protein. The data for the Eg5–ADP–ispinesib complex suffered from pseudo-merohedral twinning and revealed translational noncrystallographic symmetry, leading to challenges in data processing, space-group assignment and structure solution as well as in refinement. These complications may explain the lack of available structural information for this important agent and its analogues. The present structure represents the best interpretation of these data based on extensive data-reduction, structure-solution and refinement trials.

  20. Geophysical mapping of complex glaciogenic large-scale structures

    DEFF Research Database (Denmark)

    Høyer, Anne-Sophie

    2013-01-01

    This thesis presents the main results of a four year PhD study concerning the use of geophysical data in geological mapping. The study is related to the Geocenter project, “KOMPLEKS”, which focuses on the mapping of complex, large-scale geological structures. The study area is approximately 100 km2...... data types and co-interpret them in order to improve our geological understanding. However, in order to perform this successfully, methodological considerations are necessary. For instance, a structure indicated by a reflection in the seismic data is not always apparent in the resistivity data...... information) can be collected. The geophysical data are used together with geological analyses from boreholes and pits to interpret the geological history of the hill-island. The geophysical data reveal that the glaciotectonic structures truncate at the surface. The directions of the structures were mapped...

  1. Computational RNA secondary structure design: empirical complexity and improved methods

    Directory of Open Access Journals (Sweden)

    Condon Anne

    2007-01-01

    Full Text Available Abstract Background We investigate the empirical complexity of the RNA secondary structure design problem, that is, the scaling of the typical difficulty of the design task for various classes of RNA structures as the size of the target structure is increased. The purpose of this work is to understand better the factors that make RNA structures hard to design for existing, high-performance algorithms. Such understanding provides the basis for improving the performance of one of the best algorithms for this problem, RNA-SSD, and for characterising its limitations. Results To gain insights into the practical complexity of the problem, we present a scaling analysis on random and biologically motivated structures using an improved version of the RNA-SSD algorithm, and also the RNAinverse algorithm from the Vienna package. Since primary structure constraints are relevant for designing RNA structures, we also investigate the correlation between the number and the location of the primary structure constraints when designing structures and the performance of the RNA-SSD algorithm. The scaling analysis on random and biologically motivated structures supports the hypothesis that the running time of both algorithms scales polynomially with the size of the structure. We also found that the algorithms are in general faster when constraints are placed only on paired bases in the structure. Furthermore, we prove that, according to the standard thermodynamic model, for some structures that the RNA-SSD algorithm was unable to design, there exists no sequence whose minimum free energy structure is the target structure. Conclusion Our analysis helps to better understand the strengths and limitations of both the RNA-SSD and RNAinverse algorithms, and suggests ways in which the performance of these algorithms can be further improved.

  2. Numerical Modeling of Fluid-Structure Interaction with Rheologically Complex Fluids

    OpenAIRE

    Chen, Xingyuan

    2014-01-01

    In the present work the interaction between rheologically complex fluids and elastic solids is studied by means of numerical modeling. The investigated complex fluids are non-Newtonian viscoelastic fluids. The fluid-structure interaction (FSI) of this kind is frequently encountered in injection molding, food processing, pharmaceutical engineering and biomedicine. The investigation via experiments is costly, difficult or in some cases, even impossible. Therefore, research is increasingly aided...

  3. Synthesis and crystal structure of two lead (II) complexes with 1,10-phenanthroline ligand

    International Nuclear Information System (INIS)

    Olivera, Fiorella L.; Santillan, Guillermo A.

    2012-01-01

    Two coordination complexes have been synthesized by the reaction of lead nitrate (II) with 1,10-phenanthroline in methanol/water. The crystals of these complexes were obtained by using the diffusion method and structurally characterized by X-ray single crystal diffraction. Both complexes crystallized in the monoclinic space group P2 1 /c. The analysis by crystal X-ray diffraction reveals that in both complexes the coordination around the lead (II) ion is a distorted octahedral structure where the ion is bonded to the heterocyclic nitrogen atoms of chelating ligand 1,10-phenanthroline, three oxygen atoms of three nitrate groups and one oxygen from the water molecule. The difference between the complexes lies in the way of nitrate ion in presence of carboxylic acid aromatics. In addition, the crystal structure of complexes can be regarded as a 3D coordination polymer through Pb-O weak interactions, hydrogen bonds and π-π stacking interactions. (author).

  4. Testing and Analysis of Complex Structures to Improve CalcuRep

    National Research Council Canada - National Science Library

    Verhoeven, Stephan

    2000-01-01

    ...: The contractor shall investigate the performance of bonded composite repairs to complex metal aircraft structures in comparison with analytical predictions in order to verify new analytical models...

  5. Structural Behavioral Study on the General Aviation Network Based on Complex Network

    Science.gov (United States)

    Zhang, Liang; Lu, Na

    2017-12-01

    The general aviation system is an open and dissipative system with complex structures and behavioral features. This paper has established the system model and network model for general aviation. We have analyzed integral attributes and individual attributes by applying the complex network theory and concluded that the general aviation network has influential enterprise factors and node relations. We have checked whether the network has small world effect, scale-free property and network centrality property which a complex network should have by applying degree distribution of functions and proved that the general aviation network system is a complex network. Therefore, we propose to achieve the evolution process of the general aviation industrial chain to collaborative innovation cluster of advanced-form industries by strengthening network multiplication effect, stimulating innovation performance and spanning the structural hole path.

  6. Large, dynamic, multi-protein complexes: a challenge for structural biology

    Czech Academy of Sciences Publication Activity Database

    Rozycki, B.; Bouřa, Evžen

    2014-01-01

    Roč. 26, č. 46 (2014), 463103/1-463103/11 ISSN 0953-8984 R&D Projects: GA MŠk LO1302 EU Projects: European Commission(XE) 333916 - STARPI4K Institutional support: RVO:61388963 Keywords : protein structure * multi-protein complexes * hybrid methods of structural biology Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.346, year: 2014

  7. Collisional family structure within the Nysa-Polana complex

    Science.gov (United States)

    Dykhuis, Melissa J.; Greenberg, Richard

    2015-05-01

    The Nysa-Polana complex is a group of low-inclination asteroid families in the inner main belt, bounded in semimajor axis by the Mars-crossing region and the Jupiter 3:1 mean-motion resonance. This group is important as the most likely source region for the target of the OSIRIS-REx mission, (101955) Bennu; however, family membership in the region is complicated by the presence of several dynamically overlapping families with a range of surface reflectance properties. The large S-type structure in the region appears to be associated with the parent body (135) Hertha, and displays an (eP,aP) correlation consistent with a collision event near true anomaly of ∼180° with ejecta velocity vej ∼ 285m /s . The ejecta distribution from a collision with these orbital properties is predicted to have a maximum semimajor axis dispersion of δaej = 0.005 ± 0.008AU , which constitutes only a small fraction (7%) of the observed semimajor axis dispersion, the rest of which is attributed to the Yarkovsky effect. The age of the family is inferred from the Yarkovsky dispersion to be 300-50+60 My. Objects in a smaller cluster that overlaps the large Hertha family in proper orbital element space have reflectance properties more consistent with the X-type (135) Hertha than the surrounding S-type family. These objects form a distinct Yarkovsky "V" signature in (aP, H) space, consistent with a more recent collision, which appears to also be dynamically connected to (135) Hertha. Production of two families with different reflectance properties from a single parent could result from the partial differentiation of the parent, shock darkening effects, or other causes. The Nysa-Polana complex also contains a low-albedo family associated with (142) Polana (called "New Polana" by Walsh et al. (Walsh, K.J. et al. [2013]. Icarus 225, 283-297)), and two other low-albedo families associated with (495) Eulalia. The second Eulalia family may be a high-aP , low-eP , low-iP component of the first

  8. A structural model of the E. coli PhoB Dimer in the transcription initiation complex

    Directory of Open Access Journals (Sweden)

    Tung Chang-Shung

    2012-03-01

    Full Text Available Abstract Background There exist > 78,000 proteins and/or nucleic acids structures that were determined experimentally. Only a small portion of these structures corresponds to those of protein complexes. While homology modeling is able to exploit knowledge-based potentials of side-chain rotomers and backbone motifs to infer structures for new proteins, no such general method exists to extend our understanding of protein interaction motifs to novel protein complexes. Results We use a Motif Binding Geometries (MBG approach, to infer the structure of a protein complex from the database of complexes of homologous proteins taken from other contexts (such as the helix-turn-helix motif binding double stranded DNA, and demonstrate its utility on one of the more important regulatory complexes in biology, that of the RNA polymerase initiating transcription under conditions of phosphate starvation. The modeled PhoB/RNAP/σ-factor/DNA complex is stereo-chemically reasonable, has sufficient interfacial Solvent Excluded Surface Areas (SESAs to provide adequate binding strength, is physically meaningful for transcription regulation, and is consistent with a variety of known experimental constraints. Conclusions Based on a straightforward and easy to comprehend concept, "proteins and protein domains that fold similarly could interact similarly", a structural model of the PhoB dimer in the transcription initiation complex has been developed. This approach could be extended to enable structural modeling and prediction of other bio-molecular complexes. Just as models of individual proteins provide insight into molecular recognition, catalytic mechanism, and substrate specificity, models of protein complexes will provide understanding into the combinatorial rules of cellular regulation and signaling.

  9. Structure determination of an 11-subunit exosome in complex with RNA by molecular replacement

    International Nuclear Information System (INIS)

    Makino, Debora Lika; Conti, Elena

    2013-01-01

    The crystallographic steps towards the structure determination of a complete eukaryotic exosome complex bound to RNA are presented. Phasing of this 11-protein subunit complex was carried out via molecular replacement. The RNA exosome is an evolutionarily conserved multi-protein complex involved in the 3′ degradation of a variety of RNA transcripts. In the nucleus, the exosome participates in the maturation of structured RNAs, in the surveillance of pre-mRNAs and in the decay of a variety of noncoding transcripts. In the cytoplasm, the exosome degrades mRNAs in constitutive and regulated turnover pathways. Several structures of subcomplexes of eukaryotic exosomes or related prokaryotic exosome-like complexes are known, but how the complete assembly is organized to fulfil processive RNA degradation has been unclear. An atomic snapshot of a Saccharomyces cerevisiae 420 kDa exosome complex bound to an RNA substrate in the pre-cleavage state of a hydrolytic reaction has been determined. Here, the crystallographic steps towards the structural elucidation, which was carried out by molecular replacement, are presented

  10. Offside Decisions by Expert Assistant Referees in Association Football: Perception and Recall of Spatial Positions in Complex Dynamic Events

    Science.gov (United States)

    Gilis, Bart; Helsen, Werner; Catteeuw, Peter; Wagemans, Johan

    2008-01-01

    This study investigated the offside decision-making process in association football. The first aim was to capture the specific offside decision-making skills in complex dynamic events. Second, we analyzed the type of errors to investigate the factors leading to incorrect decisions. Federation Internationale de Football Association (FIFA; n = 29)…

  11. New U-Pb ages in the Diablillos Intrusive Complex, Southern Puna, Argentina: A long magmatic event in the Paleozoic Arc, SW Gondwana

    International Nuclear Information System (INIS)

    Ortiz, Agustin; Hauser, Natalia

    2015-01-01

    The Puna geological region comprises Salta, Jujuy and Catamarca provinces, northwestern Argentina. This 4000 meter above sea level high-plateau region lies between the Central Argentinian Andes. The Puna basement in the central Andes consists of Proterozoic–Paleozoic metamorphic rocks and granitoids. Diverse authors, proposed different models to explain the origin of the basement, where two orogenic events are recognized: the Pampean (Upper Precambrian–Lower Cambrian) and Famatinian (Upper Cambrian–Lower Silurian) (e.g. Ramos et al., 1986; Ramos, 1988; Loewy et al., 2004; for opposite points of view see Becchio et al., 1999; Bock et al., 2000; Buttner et al., 2005). Hence, Lucassen et al. (2000) proposed for the Central Andean basement, an evolution in a mobile belt, where the Pampean and Famatinian cycles are not distinct events but, they are one single, non-differentiable event from 600 to 400 Ma. The mobile belt culminated in low-P/ high-T metamorphism at approximately 525-500 Ma. Then, these were followed by a long-lasting high-thermal gradient regime in the mid-crust until Silurian times. Becchio et al., (2011) defined the Diablillos Intrusive Complex (CID, by its Spanish name), emplaced in the Inca Viejo Range. This range splits the Salares Ratones-Centenario with the Salar Diablillos (Fig.1). This Complex is located in the Eastern Magmatic Belt, Southern Puna, Argentina. Here we present new zircons U-Pb ages by LA-MC-ICPMS in the Diablillos Intrusive Complex, contributing to understanding the magmatic event in the lower Paleozoic arc, SW Gondwana. (author)

  12. New U-Pb ages in the Diablillos Intrusive Complex, Southern Puna, Argentina: A long magmatic event in the Paleozoic Arc, SW Gondwana

    Energy Technology Data Exchange (ETDEWEB)

    Ortiz, Agustin; Hauser, Natalia [Universidade de Brasilia (UnB), DF (Brazil). Instituto de Geociencias. Lab. de Geocronologia; Becchio, Raul; Nieves, Alexis; Suzano, Nestor [Universidad Nacional de Salta (UNSa)-CONICET, Salta (Argentina)

    2015-07-01

    The Puna geological region comprises Salta, Jujuy and Catamarca provinces, northwestern Argentina. This 4000 meter above sea level high-plateau region lies between the Central Argentinian Andes. The Puna basement in the central Andes consists of Proterozoic–Paleozoic metamorphic rocks and granitoids. Diverse authors, proposed different models to explain the origin of the basement, where two orogenic events are recognized: the Pampean (Upper Precambrian–Lower Cambrian) and Famatinian (Upper Cambrian–Lower Silurian) (e.g. Ramos et al., 1986; Ramos, 1988; Loewy et al., 2004; for opposite points of view see Becchio et al., 1999; Bock et al., 2000; Buttner et al., 2005). Hence, Lucassen et al. (2000) proposed for the Central Andean basement, an evolution in a mobile belt, where the Pampean and Famatinian cycles are not distinct events but, they are one single, non-differentiable event from 600 to 400 Ma. The mobile belt culminated in low-P/ high-T metamorphism at approximately 525-500 Ma. Then, these were followed by a long-lasting high-thermal gradient regime in the mid-crust until Silurian times. Becchio et al., (2011) defined the Diablillos Intrusive Complex (CID, by its Spanish name), emplaced in the Inca Viejo Range. This range splits the Salares Ratones-Centenario with the Salar Diablillos (Fig.1). This Complex is located in the Eastern Magmatic Belt, Southern Puna, Argentina. Here we present new zircons U-Pb ages by LA-MC-ICPMS in the Diablillos Intrusive Complex, contributing to understanding the magmatic event in the lower Paleozoic arc, SW Gondwana. (author)

  13. Vibrational spectroscopy and structural analysis of uranium complexes

    Energy Technology Data Exchange (ETDEWEB)

    Umrejko, D.S.; Nikanovich, M.V.

    1984-12-01

    On the basis of experimental and theoretical studies of vibbrational spectra for halides, sulfates, phosphates, uranyl oxalates (and uranium) as well as for more complicated complex systems, reliable spectroscopic criteria have been established for estimation of their structural features by more simple and accessible (than direct) methods. Due to coordination to a central ion of U/sup 6/(U/sup 4/) ligands a geometry variation specific for each method of addition occurs and concomitant redistribution of the force interaction in the mentioned system as well, which directly affects the variation of their frequency characteristics and vibration modes. On this ground stable indications of particular types of coordination for mono- and polyatomic groups (including bridge-type, characteristic of polymetric structures) are pointed out in the IR absorption and Raman spectra. In the investigated structures the predominant effect of coordination on the spectral properties of complexes, as compared with other factors (for example, outer-sphere binding) is established. The presence of water molecules in an interlayer space does not tell essentially on the state of polyatomic ligands with all donor atoms bound with the uranium central atom (particularly, in binary uranyl phosphates). In the presence of free oxygen atoms the H/sub 2/O effect can lead only to some shift of the maxima of separate bands and their additional weak splitting (in uranyl sulfates).

  14. Structural plasticity: how intermetallics deform themselves in response to chemical pressure, and the complex structures that result.

    Science.gov (United States)

    Berns, Veronica M; Fredrickson, Daniel C

    2014-10-06

    Interfaces between periodic domains play a crucial role in the properties of metallic materials, as is vividly illustrated by the way in which the familiar malleability of many metals arises from the formation and migration of dislocations. In complex intermetallics, such interfaces can occur as an integral part of the ground-state crystal structure, rather than as defects, resulting in such marvels as the NaCd2 structure (whose giant cubic unit cell contains more than 1000 atoms). However, the sources of the periodic interfaces in intermetallics remain mysterious, unlike the dislocations in simple metals, which can be associated with the exertion of physical stresses. In this Article, we propose and explore the concept of structural plasticity, the hypothesis that interfaces in complex intermetallic structures similarly result from stresses, but ones that are inherent in a defect-free parent structure, rather than being externally applied. Using DFT-chemical pressure analysis, we show how the complex structures of Ca2Ag7 (Yb2Ag7 type), Ca14Cd51 (Gd14Ag51 type), and the 1/1 Tsai-type quasicrystal approximant CaCd6 (YCd6 type) can all be traced to large negative pressures around the Ca atoms of a common progenitor structure, the CaCu5 type with its simple hexagonal 6-atom unit cell. Two structural paths are found by which the compounds provide relief to the Ca atoms' negative pressures: a Ca-rich pathway, where lower coordination numbers are achieved through defects eliminating transition metal (TM) atoms from the structure; and a TM-rich path, along which the addition of spacer Cd atoms provides the Ca coordination environments greater independence from each other as they contract. The common origins of these structures in the presence of stresses within a single parent structure highlights the diverse paths by which intermetallics can cope with competing interactions, and the role that structural plasticity may play in navigating this diversity.

  15. Complex modal properties of coupled moderately light equipment-structure systems

    International Nuclear Information System (INIS)

    Gupta, A.K.; Jaw Jingwen

    1986-01-01

    A new improved perturbation method for evaluating complex modal properties of coupled equipment-structure systems is presented. The method is applicable even when the equipment is not very light, and when the secondary system (equipment) introduces static constraint on the primary system (structure). The new method is applied to nine 8DOF coupled multiply connected equipment-structure systems. It is shown that the new method yields results which are in excellent agreement with the corresponding exact results. (orig.)

  16. Structuring nature´s and science´s complexity

    OpenAIRE

    Leiber, Theodor

    2007-01-01

    Structuring nature´s and science´s complexity : system laws and explanations. - In: Dynamisches Denken und Handeln : Philosophie und Wissenschaft in einer komplexen Welt ; Festschrift für Klaus Mainzer zum 60. Geburtstag / Theodor Leiber (Hg.). - Stuttgart : Hirzel, 2007. - S. 193-212

  17. Variable structure control of complex systems analysis and design

    CERN Document Server

    Yan, Xing-Gang; Edwards, Christopher

    2017-01-01

    This book systematizes recent research work on variable-structure control. It is self-contained, presenting necessary mathematical preliminaries so that the theoretical developments can be easily understood by a broad readership. The text begins with an introduction to the fundamental ideas of variable-structure control pertinent to their application in complex nonlinear systems. In the core of the book, the authors lay out an approach, suitable for a large class of systems, that deals with system uncertainties with nonlinear bounds. Its treatment of complex systems in which limited measurement information is available makes the results developed convenient to implement. Various case-study applications are described, from aerospace, through power systems to river pollution control with supporting simulations to aid the transition from mathematical theory to engineering practicalities. The book addresses systems with nonlinearities, time delays and interconnections and considers issues such as stabilization, o...

  18. The role of maternal elaborative structure and control in children's memory and suggestibility for a past event.

    Science.gov (United States)

    Principe, Gabrielle F; Trumbull, Jacqueline; Gardner, Grace; Van Horn, Elizabeth; Dean, Abigail M

    2017-11-01

    In this investigation, preschool-aged children experienced a staged event about which their mothers received misinformation suggesting that their children witnessed an activity that did not occur. Later, mothers were asked to talk about this event with their children. Consistent with previous research, mothers' provision of structure (defined as elaborative questions and statements) and degree of control (defined in terms of functional control of conversational turns) emerged as separate dimensions of maternal memory sharing style. When later interviewed by an unfamiliar examiner about the event, children whose mothers demonstrated both high structure and high control provided the highest levels of false reports of the activity suggested to mothers and generously embellished their accounts of this activity with nonoccurring details. In contrast, children with mothers who provided low structure, regardless of their degree of control, made few false reports and used sparse narrative detail. The implications of these findings for children's memory and suggestibility are discussed. Copyright © 2017 Elsevier Inc. All rights reserved.

  19. Acoustic emission localization on ship hull structures using a deep learning approach

    DEFF Research Database (Denmark)

    Georgoulas, George; Kappatos, Vassilios; Nikolakopoulos, George

    2016-01-01

    In this paper, deep belief networks were used for localization of acoustic emission events on ship hull structures. In order to avoid complex and time consuming implementations, the proposed approach uses a simple feature extraction module, which significantly reduces the extremely high dimension......In this paper, deep belief networks were used for localization of acoustic emission events on ship hull structures. In order to avoid complex and time consuming implementations, the proposed approach uses a simple feature extraction module, which significantly reduces the extremely high...

  20. Synthesis, structure, electrochemistry, and photophysics of methyl-substituted phenylpyridine ortho-metalated iridium(III) complexes

    International Nuclear Information System (INIS)

    Garces, F.O.; King, K.A.; Watts, R.J.

    1988-01-01

    Synthetic, structural, photophysical, and electrochemical characterizations of ortho-metalated [Ir(NC) 2 Cl] 2 dimeric and [Ir(NC) 2 NN]Cl monomeric complexes, where NC = 2(p-tolyl)pyridine (ptpy) or 3-methyl-2-phenylpyridine (mppy) and NN = 2,2'-bipyridine (bpy) are described. Structural characterizations by 1 H and 13 C nuclear magnetic resonance (NMR) indicate the presence of symmetry elements in these complexes. The ultraviolet-visible absorption properties of these complexes are reported. The results of voltametric measurements of these complexes are included. 55 references, 10 figures, 6 tables

  1. Multimodal interaction in the perception of impact events displayed via a multichannel audio and simulated structure-borne vibration

    Science.gov (United States)

    Martens, William L.; Woszczyk, Wieslaw

    2005-09-01

    For multimodal display systems in which realistic reproduction of impact events is desired, presenting structure-borne vibration along with multichannel audio recordings has been observed to create a greater sense of immersion in a virtual acoustic environment. Furthermore, there is an increased proportion of reports that the impact event took place within the observer's local area (this is termed ``presence with'' the event, in contrast to ``presence in'' the environment in which the event occurred). While holding the audio reproduction constant, varying the intermodal arrival time and level of mechanically displayed, synthetic whole-body vibration revealed a number of other subjective attributes that depend upon multimodal interaction in the perception of a representative impact event. For example, when the structure-borne component of the displayed impact event arrived 10 to 20 ms later than the airborne component, the intermodal delay was not only tolerated, but gave rise to an increase in the proportion of reports that the impact event had greater power. These results have enabled the refinement of a multimodal simulation in which the manipulation of synthetic whole-body vibration can be used to control perceptual attributes of impact events heard within an acoustic environment reproduced via a multichannel loudspeaker array.

  2. Higher-Order Structure in Bacterial VapBC Toxin-Antitoxin Complexes

    DEFF Research Database (Denmark)

    Bendtsen, Kirstine L; Brodersen, Ditlev E

    2017-01-01

    Toxin-antitoxin systems are widespread in the bacterial kingdom, including in pathogenic species, where they allow rapid adaptation to changing environmental conditions through selective inhibition of key cellular processes, such as DNA replication or protein translation. Under normal growth...... that allow auto-regulation of transcription by direct binding to promoter DNA. In this chapter, we review our current understanding of the structural characteristics of type II toxin-antitoxin complexes in bacterial cells, with a special emphasis on the staggering variety of higher-order architecture...... conditions, type II toxins are inhibited through tight protein-protein interaction with a cognate antitoxin protein. This toxin-antitoxin complex associates into a higher-order macromolecular structure, typically heterotetrameric or heterooctameric, exposing two DNA binding domains on the antitoxin...

  3. Simulation Based Optimization of Complex Monolithic Composite Structures Using Cellular Core Technology

    Science.gov (United States)

    Hickmott, Curtis W.

    Cellular core tooling is a new technology which has the capability to manufacture complex integrated monolithic composite structures. This novel tooling method utilizes thermoplastic cellular cores as inner tooling. The semi-rigid nature of the cellular cores makes them convenient for lay-up, and under autoclave temperature and pressure they soften and expand providing uniform compaction on all surfaces including internal features such as ribs and spar tubes. This process has the capability of developing fully optimized aerospace structures by reducing or eliminating assembly using fasteners or bonded joints. The technology is studied in the context of evaluating its capabilities, advantages, and limitations in developing high quality structures. The complex nature of these parts has led to development of a model using the Finite Element Analysis (FEA) software Abaqus and the plug-in COMPRO Common Component Architecture (CCA) provided by Convergent Manufacturing Technologies. This model utilizes a "virtual autoclave" technique to simulate temperature profiles, resin flow paths, and ultimately deformation from residual stress. A model has been developed simulating the temperature profile during curing of composite parts made with the cellular core technology. While modeling of composites has been performed in the past, this project will look to take this existing knowledge and apply it to this new manufacturing method capable of building more complex parts and develop a model designed specifically for building large, complex components with a high degree of accuracy. The model development has been carried out in conjunction with experimental validation. A double box beam structure was chosen for analysis to determine the effects of the technology on internal ribs and joints. Double box beams were manufactured and sectioned into T-joints for characterization. Mechanical behavior of T-joints was performed using the T-joint pull-off test and compared to traditional

  4. Vertical structure of Antarctic tropospheric ozone depletion events: characteristics and broader implications

    Directory of Open Access Journals (Sweden)

    A. E. Jones

    2010-08-01

    Full Text Available The majority of tropospheric ozone depletion event (ODE studies have focussed on time-series measurements, with comparatively few studies of the vertical component. Those that exist have almost exclusively used free-flying balloon-borne ozonesondes and almost all have been conducted in the Arctic. Here we use measurements from two separate Antarctic field experiments to examine the vertical profile of ozone during Antarctic ODEs. We use tethersonde data to probe details in the lowest few hundred meters and find considerable structure in the profiles associated with complex atmospheric layering. The profiles were all measured at wind speeds less than 7 ms−1, and on each occasion the lowest inversion height lay between 10 m and 40 m. We also use data from a free-flying ozonesonde study to select events where ozone depletion was recorded at altitudes >1 km above ground level. Using ERA-40 meteorological charts, we find that on every occasion the high altitude depletion was preceded by an atmospheric low pressure system. An examination of limited published ozonesonde data from other Antarctic stations shows this to be a consistent feature. Given the link between BrO and ODEs, we also examine ground-based and satellite BrO measurements and find a strong association between atmospheric low pressure systems and enhanced BrO that must arise in the troposphere. The results suggest that, in Antarctica, such depressions are responsible for driving high altitude ODEs and for generating the large-scale BrO clouds observed from satellites. In the Arctic, the prevailing meteorology differs from that in Antarctica, but, while a less common effect, major low pressure systems in the Arctic can also generate BrO clouds. Such depressions thus appear to be fundamental when considering the broader influence of ODEs, certainly in Antarctica, such as halogen export and the radiative influence of ozone-depleted air masses.

  5. Cryo-EM Structure of the TOM Core Complex from Neurospora crassa.

    Science.gov (United States)

    Bausewein, Thomas; Mills, Deryck J; Langer, Julian D; Nitschke, Beate; Nussberger, Stephan; Kühlbrandt, Werner

    2017-08-10

    The TOM complex is the main entry gate for protein precursors from the cytosol into mitochondria. We have determined the structure of the TOM core complex by cryoelectron microscopy (cryo-EM). The complex is a 148 kDa symmetrical dimer of ten membrane protein subunits that create a shallow funnel on the cytoplasmic membrane surface. In the core of the dimer, the β-barrels of the Tom40 pore form two identical preprotein conduits. Each Tom40 pore is surrounded by the transmembrane segments of the α-helical subunits Tom5, Tom6, and Tom7. Tom22, the central preprotein receptor, connects the two Tom40 pores at the dimer interface. Our structure offers detailed insights into the molecular architecture of the mitochondrial preprotein import machinery. Copyright © 2017 Elsevier Inc. All rights reserved.

  6. Complex Colloidal Structures by Self-assembly in Electric Fields

    NARCIS (Netherlands)

    Vutukuri, H.R.

    2012-01-01

    The central theme of this thesis is exploiting the directed self-assembly of both isotropic and anisotropic colloidal particles to achieve the fabrication of one-, two-, and three-dimensional complex colloidal structures using external electric fields and/or a simple in situ thermal annealing

  7. Crystal structure of Mdm12 and combinatorial reconstitution of Mdm12/Mmm1 ERMES complexes for structural studies

    Energy Technology Data Exchange (ETDEWEB)

    AhYoung, Andrew P.; Lu, Brian; Cascio, Duilio; Egea, Pascal F.

    2017-06-01

    Membrane contact sites between organelles serve as molecular hubs for the exchange of metabolites and signals. In yeast, the Endoplasmic Reticulum – Mitochondrion Encounter Structure (ERMES) tethers these two organelles likely to facilitate the non-vesicular exchange of essential phospholipids. Present in Fungi and Amoebas but not in Metazoans, ERMES is composed of five distinct subunits; among those, Mdm12, Mmm1 and Mdm34 each contain an SMP domain functioning as a lipid transfer module. We previously showed that the SMP domains of Mdm12 and Mmm1 form a hetero-tetramer. Here we describe our strategy to diversify the number of Mdm12/Mmm1 complexes suited for structural studies. We use sequence analysis of orthologues combined to protein engineering of disordered regions to guide the design of protein constructs and expand the repertoire of Mdm12/Mmm1 complexes more likely to crystallize. Using this combinatorial approach we report crystals of Mdm12/Mmm1 ERMES complexes currently diffracting to 4.5 Å resolution and a new structure of Mdm12 solved at 4.1 Å resolution. Our structure reveals a monomeric form of Mdm12 with a conformationally dynamic N-terminal β-strand; it differs from a previously reported homodimeric structure where the N-terminal β strands where swapped to promote dimerization. Based on our electron microscopy data, we propose a refined pseudo-atomic model of the Mdm12/Mmm1 complex that agrees with our crystallographic and small-angle X-ray scattering (SAXS) solution data.

  8. Automated analysis and design of complex structures

    International Nuclear Information System (INIS)

    Wilson, E.L.

    1977-01-01

    The present application of optimum design appears to be restricted to components of the structure rather than to the total structural system. Since design normally involved many analysis of the system any improvement in the efficiency of the basic methods of analysis will allow more complicated systems to be designed by optimum methods. The evaluation of the risk and reliability of a structural system can be extremely important. Reliability studies have been made of many non-structural systems for which the individual components have been extensively tested and the service environment is known. For such systems the reliability studies are valid. For most structural systems, however, the properties of the components can only be estimated and statistical data associated with the potential loads is often minimum. Also, a potentially critical loading condition may be completely neglected in the study. For these reasons and the previous problems associated with the reliability of both linear and nonlinear analysis computer programs it appears to be premature to place a significant value on such studies for complex structures. With these comments as background the purpose of this paper is to discuss the following: the relationship of analysis to design; new methods of analysis; new of improved finite elements; effect of minicomputer on structural analysis methods; the use of system of microprocessors for nonlinear structural analysis; the role of interacting graphics systems in future analysis and design. This discussion will focus on the impact of new, inexpensive computer hardware on design and analysis methods

  9. Gestural representation of event structure in dyadic interaction

    OpenAIRE

    Christensen, Peer; Tylén, Kristian

    2013-01-01

    What are the underlying motivations for the conceptualization of events? Recent studies show that when people are asked to use nonverbal gestures to describe transitive events they prefer the semantic order Agent-Patient-Act, analogous to SOV in grammatical terms. The original explanation has been that this pattern reflects a cognitively “natural order” for the conceptualization of events. However, other types of transitive events have not been investigated in earlier studies. We report exper...

  10. Universal properties of type IIB and F-theory flux compactifications at large complex structure

    International Nuclear Information System (INIS)

    Marsh, M.C. David; Sousa, Kepa

    2016-01-01

    We consider flux compactifications of type IIB string theory and F-theory in which the respective superpotentials at large complex structure are dominated by cubic or quartic terms in the complex structure moduli. In this limit, the low-energy effective theory exhibits universal properties that are insensitive to the details of the compactification manifold or the flux configuration. Focussing on the complex structure and axio-dilaton sector, we show that there are no vacua in this region and the spectrum of the Hessian matrix is highly peaked and consists only of three distinct eigenvalues (0, 2m 3/2 2 and 8m 3/2 2 ), independently of the number of moduli. We briefly comment on how the inclusion of Kähler moduli affect these findings. Our results generalise those of Brodie & Marsh http://dx.doi.org/10.1007/JHEP01(2016)037, in which these universal properties were found in a subspace of the large complex structure limit of type IIB compactifications.

  11. Classification of smooth structures on a homotopy complex ...

    Indian Academy of Sciences (India)

    Abstract. We classify, up to diffeomorphism, all closed smooth manifolds homeo- morphic to the complex projective n-space CPn, where n = 3 and 4. Let M2n be a closed smooth 2n-manifold homotopy equivalent to CPn. We show that, up to diffeo- morphism, M6 has a unique differentiable structure and M8 has at most two ...

  12. Classification of smooth structures on a homotopy complex ...

    Indian Academy of Sciences (India)

    We classify, up to diffeomorphism, all closed smooth manifolds homeomorphic to the complex projective n -space C P n , where n = 3 and 4. Let M 2 n be a closed smooth 2 n -manifold homotopy equivalent to C P n . We show that, up to diffeomorphism, M 6 has a unique differentiable structure and M 8 has at most two ...

  13. Surface complexation of carbonate on goethite: IR spectroscopy, structure & charge distribution

    NARCIS (Netherlands)

    Hiemstra, T.; Rahnemaie, R.; Riemsdijk, van W.H.

    2004-01-01

    The adsorption of carbonate on goethite has been evaluated, focussing on the relation between the structure of the surface complex and corresponding adsorption characteristics, like pH dependency and proton co-adsorption. The surface structure of adsorbed CO3-2 has been assessed with (1) a

  14. Temporal event structure and timing in schizophrenia: preserved binding in a longer "now".

    Science.gov (United States)

    Martin, Brice; Giersch, Anne; Huron, Caroline; van Wassenhove, Virginie

    2013-01-01

    Patients with schizophrenia experience a loss of temporal continuity or subjective fragmentation along the temporal dimension. Here, we develop the hypothesis that impaired temporal awareness results from a perturbed structuring of events in time-i.e., canonical neural dynamics. To address this, 26 patients and their matched controls took part in two psychophysical studies using desynchronized audiovisual speech. Two tasks were used and compared: first, an identification task testing for multisensory binding impairments in which participants reported what they heard while looking at a speaker's face; in a second task, we tested the perceived simultaneity of the same audiovisual speech stimuli. In both tasks, we used McGurk fusion and combination that are classic ecologically valid multisensory illusions. First, and contrary to previous reports, our results show that patients do not significantly differ from controls in their rate of illusory reports. Second, the illusory reports of patients in the identification task were more sensitive to audiovisual speech desynchronies than those of controls. Third, and surprisingly, patients considered audiovisual speech to be synchronized for longer delays than controls. As such, the temporal tolerance profile observed in a temporal judgement task was less of a predictor for sensory binding in schizophrenia than for that obtained in controls. We interpret our results as an impairment of temporal event structuring in schizophrenia which does not specifically affect sensory binding operations but rather, the explicit access to timing information associated here with audiovisual speech processing. Our findings are discussed in the context of curent neurophysiological frameworks for the binding and the structuring of sensory events in time. Copyright © 2012 Elsevier Ltd. All rights reserved.

  15. Characterisation of sub-micron particle number concentrations and formation events in the western Bushveld Igneous Complex, South Africa

    Directory of Open Access Journals (Sweden)

    A. Hirsikko

    2012-05-01

    Full Text Available South Africa holds significant mineral resources, with a substantial fraction of these reserves occurring and being processed in a large geological structure termed the Bushveld Igneous Complex (BIC. The area is also highly populated by informal, semi-formal and formal residential developments. However, knowledge of air quality and research related to the atmosphere is still very limited in the area. In order to investigate the characteristics and processes affecting sub-micron particle number concentrations and formation events, air ion and aerosol particle size distributions and number concentrations, together with meteorological parameters, trace gases and particulate matter (PM were measured for over two years at Marikana in the heart of the western BIC. The observations showed that trace gas (i.e. SO2, NOx, CO and black carbon concentrations were relatively high, but in general within the limits of local air quality standards. The area was characterised by very high condensation sink due to background aerosol particles, PM10 and O3 concentration. The results indicated that high amounts of Aitken and accumulation mode particles originated from domestic burning for heating and cooking in the morning and evening, while during daytime SO2-based nucleation followed by the growth by condensation of vapours from industrial, residential and natural sources was the most probable source for large number concentrations of nucleation and Aitken mode particles. Nucleation event day frequency was extremely high, i.e. 86% of the analysed days, which to the knowledge of the authors is the highest frequency ever reported. The air mass back trajectory and wind direction analyses showed that the secondary particle formation was influenced both by local and regional pollution and vapour sources. Therefore, our observation of the annual cycle and magnitude of the particle formation and growth rates during

  16. Structures of transcription pre-initiation complex with TFIIH and Mediator.

    Science.gov (United States)

    Schilbach, S; Hantsche, M; Tegunov, D; Dienemann, C; Wigge, C; Urlaub, H; Cramer, P

    2017-11-09

    For the initiation of transcription, RNA polymerase II (Pol II) assembles with general transcription factors on promoter DNA to form the pre-initiation complex (PIC). Here we report cryo-electron microscopy structures of the Saccharomyces cerevisiae PIC and PIC-core Mediator complex at nominal resolutions of 4.7 Å and 5.8 Å, respectively. The structures reveal transcription factor IIH (TFIIH), and suggest how the core and kinase TFIIH modules function in the opening of promoter DNA and the phosphorylation of Pol II, respectively. The TFIIH core subunit Ssl2 (a homologue of human XPB) is positioned on downstream DNA by the 'E-bridge' helix in TFIIE, consistent with TFIIE-stimulated DNA opening. The TFIIH kinase module subunit Tfb3 (MAT1 in human) anchors the kinase Kin28 (CDK7), which is mobile in the PIC but preferentially located between the Mediator hook and shoulder in the PIC-core Mediator complex. Open spaces between the Mediator head and middle modules may allow access of the kinase to its substrate, the C-terminal domain of Pol II.

  17. Toward Design Guidelines for Stream Restoration Structures: Measuring and Modeling Unsteady Turbulent Flows in Natural Streams with Complex Hydraulic Structures

    Science.gov (United States)

    Lightbody, A.; Sotiropoulos, F.; Kang, S.; Diplas, P.

    2009-12-01

    Despite their widespread application to prevent lateral river migration, stabilize banks, and promote aquatic habitat, shallow transverse flow training structures such as rock vanes and stream barbs lack quantitative design guidelines. Due to the lack of fundamental knowledge about the interaction of the flow field with the sediment bed, existing engineering standards are typically based on various subjective criteria or on cross-sectionally-averaged shear stresses rather than local values. Here, we examine the performance and stability of in-stream structures within a field-scale single-threaded sand-bed meandering stream channel in the newly developed Outdoor StreamLab (OSL) at the St. Anthony Falls Laboratory (SAFL). Before and after the installation of a rock vane along the outer bank of the middle meander bend, high-resolution topography data were obtained for the entire 50-m-long reach at 1-cm spatial scale in the horizontal and sub-millimeter spatial scale in the vertical. In addition, detailed measurements of flow and turbulence were obtained using acoustic Doppler velocimetry at twelve cross-sections focused on the vicinity of the structure. Measurements were repeated at a range of extreme events, including in-bank flows with an approximate flow rate of 44 L/s (1.4 cfs) and bankfull floods with an approximate flow rate of 280 L/s (10 cfs). Under both flow rates, the structure reduced near-bank shear stresses and resulted in both a deeper thalweg and near-bank aggradation. The resulting comprehensive dataset has been used to validate a large eddy simulation carried out by SAFL’s computational fluid dynamics model, the Virtual StreamLab (VSL). This versatile computational framework is able to efficiently simulate 3D unsteady turbulent flows in natural streams with complex in-stream structures and as a result holds promise for the development of much-needed quantitative design guidelines.

  18. Analyticity of event horizons of five-dimensional multi-black holes with nontrivial asymptotic structure

    International Nuclear Information System (INIS)

    Kimura, Masashi

    2008-01-01

    We show that there exist five-dimensional multi-black hole solutions which have analytic event horizons when the space-time has nontrivial asymptotic structure, unlike the case of five-dimensional multi-black hole solutions in asymptotically flat space-time.

  19. Resolving complex chromosome structures during meiosis: versatile deployment of Smc5/6.

    Science.gov (United States)

    Verver, Dideke E; Hwang, Grace H; Jordan, Philip W; Hamer, Geert

    2016-03-01

    The Smc5/6 complex, along with cohesin and condensin, is a member of the structural maintenance of chromosome (SMC) family, large ring-like protein complexes that are essential for chromatin structure and function. Thanks to numerous studies of the mitotic cell cycle, Smc5/6 has been implicated to have roles in homologous recombination, restart of stalled replication forks, maintenance of ribosomal DNA (rDNA) and heterochromatin, telomerase-independent telomere elongation, and regulation of chromosome topology. The nature of these functions implies that the Smc5/6 complex also contributes to the profound chromatin changes, including meiotic recombination, that characterize meiosis. Only recently, studies in diverse model organisms have focused on the potential meiotic roles of the Smc5/6 complex. Indeed, Smc5/6 appears to be essential for meiotic recombination. However, due to both the complexity of the process of meiosis and the versatility of the Smc5/6 complex, many additional meiotic functions have been described. In this review, we provide a clear overview of the multiple functions found so far for the Smc5/6 complex in meiosis. Additionally, we compare these meiotic functions with the known mitotic functions in an attempt to find a common denominator and thereby create clarity in the field of Smc5/6 research.

  20. Event-Based Conceptual Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    2009-01-01

    The purpose of the paper is to obtain insight into and provide practical advice for event-based conceptual modeling. We analyze a set of event concepts and use the results to formulate a conceptual event model that is used to identify guidelines for creation of dynamic process models and static...... information models. We characterize events as short-duration processes that have participants, consequences, and properties, and that may be modeled in terms of information structures. The conceptual event model is used to characterize a variety of event concepts and it is used to illustrate how events can...... be used to integrate dynamic modeling of processes and static modeling of information structures. The results are unique in the sense that no other general event concept has been used to unify a similar broad variety of seemingly incompatible event concepts. The general event concept can be used...

  1. Synthesis and molecular structure of a zinc complex of the vitamin K3 analogue phthiocol

    Science.gov (United States)

    Kathawate, Laxmi; Sproules, Stephen; Pawar, Omkar; Markad, Ganesh; Haram, Santosh; Puranik, Vedavati; Salunke-Gawali, Sunita

    2013-09-01

    The complex [Zn(phthiocol)2(H2O)2]; 1, where phthiocol is 2-hydroxy-3-methyl-1,4-naphthoquinone, has been synthesized and characterized by elemental analysis, FT-IR, 1H NMR, UV-vis spectroscopy, thermogravimetric (TG) analysis, electrochemical and single crystal X-ray diffraction studies. The νCO stretch shifts to lower frequencies upon complexation of phthiocol to Zn2+. 1H NMR spectra show an upfield shift of the benzenoid ring protons in 1. There is a bathochromic shift of the LMCT band in the UV-vis spectra of 1. Single crystal X-ray structure of 1 show distorted octahedral geometry around Zn2+. Two phthiocol ligands are in plane with the metal, while water molecules are trans to this plane. Coordination of deprotonated phthiocol ligands is 'trans, trans' to Zn2+. Intra as well as intermolecular interactions are observed in 1. Molecules of 1 show three dimensional network through CH⋯O and OH⋯O interactions. Additional anodic peaks are observed in cyclic voltammogram of phthiocol ligand due to oxidation of reduced species formed during reduction. One-electron reduction of 1 is shown to be reversible and DFT studies define this redox event as ligand-centered.

  2. Crystal structure of Sus scrofa quinolinate phosphoribosyltransferase in complex with nicotinate mononucleotide.

    Directory of Open Access Journals (Sweden)

    Hyung-Seop Youn

    Full Text Available We have determined the crystal structure of porcine quinolinate phosphoribosyltransferase (QAPRTase in complex with nicotinate mononucleotide (NAMN, which is the first crystal structure of a mammalian QAPRTase with its reaction product. The structure was determined from protein obtained from the porcine kidney. Because the full protein sequence of porcine QAPRTase was not available in either protein or nucleotide databases, cDNA was synthesized using reverse transcriptase-polymerase chain reaction to determine the porcine QAPRTase amino acid sequence. The crystal structure revealed that porcine QAPRTases have a hexameric structure that is similar to other eukaryotic QAPRTases, such as the human and yeast enzymes. However, the interaction between NAMN and porcine QAPRTase was different from the interaction found in prokaryotic enzymes, such as those of Helicobacter pylori and Mycobacterium tuberculosis. The crystal structure of porcine QAPRTase in complex with NAMN provides a structural framework for understanding the unique properties of the mammalian QAPRTase active site and designing new antibiotics that are selective for the QAPRTases of pathogenic bacteria, such as H. pylori and M. tuberculosis.

  3. Algorithmic complexity of growth hormone release in humans

    Energy Technology Data Exchange (ETDEWEB)

    Prank, K.; Wagner, M.; Brabant, G. [Medical School Hannover (Germany)

    1996-12-31

    Most hormones are secreted in an pulsatile rather than in a constant manner. This temporal pattern of pulsatile hormone release plays an important role in the regulation of cellular function and structure. In healthy humans growth hormone (GH) secretion is characterized by distinct pulses whereas patients bearing a GH producing tumor accompanied with excessive secretion (acromegaly) exhibit a highly irregular pattern of GH release. It has been hypothesized that this highly disorderly pattern of GH release in acromegaly arises from random events in the GH-producing tumor under decreased normal control of GH secretion. Using a context-free grammar complexity measure (algorithmic complexity) in conjunction with random surrogate data sets we demonstrate that the temporal pattern of GH release in acromegaly is not significantly different from a variety of stochastic processes. In contrast, normal subjects clearly exhibit deterministic structure in their temporal patterns of GH secretion. Our results support the hypothesis that GH release in acromegaly is due to random events in the GH-producing tumorous cells which might become independent from hypothalamic regulation. 17 refs., 1 fig., 2 tabs.

  4. Brain Events Underlying Episodic Memory Changes in Aging: A Longitudinal Investigation of Structural and Functional Connectivity.

    Science.gov (United States)

    Fjell, Anders M; Sneve, Markus H; Storsve, Andreas B; Grydeland, Håkon; Yendiki, Anastasia; Walhovd, Kristine B

    2016-03-01

    Episodic memories are established and maintained by close interplay between hippocampus and other cortical regions, but degradation of a fronto-striatal network has been suggested to be a driving force of memory decline in aging. We wanted to directly address how changes in hippocampal-cortical versus striatal-cortical networks over time impact episodic memory with age. We followed 119 healthy participants (20-83 years) for 3.5 years with repeated tests of episodic verbal memory and magnetic resonance imaging for quantification of functional and structural connectivity and regional brain atrophy. While hippocampal-cortical functional connectivity predicted memory change in young, changes in cortico-striatal functional connectivity were related to change in recall in older adults. Within each age group, effects of functional and structural connectivity were anatomically closely aligned. Interestingly, the relationship between functional connectivity and memory was strongest in the age ranges where the rate of reduction of the relevant brain structure was lowest, implying selective impacts of the different brain events on memory. Together, these findings suggest a partly sequential and partly simultaneous model of brain events underlying cognitive changes in aging, where different functional and structural events are more or less important in various time windows, dismissing a simple uni-factorial view on neurocognitive aging. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

  5. Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

    KAUST Repository

    Zhu, Yihan; Wang, Qingxiao; Zhao, Lan; Teng, Baiyang; Lu, Weimin; Han, Yu

    2012-01-01

    The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex

  6. Mesoscale Convective Complexes (MCCs) over the Indonesian Maritime Continent during the ENSO events

    Science.gov (United States)

    Trismidianto; Satyawardhana, H.

    2018-05-01

    This study analyzed the mesoscale convective complexes (MCCs) over the Indonesian Maritime Continent (IMC) during the El Niño/Southern Oscillation (ENSO) events for the the15-year period from 2001 to 2015. The MCCs identified by infrared satellite imagery that obtained from the Himawari generation satellite data. This study has reported that the frequencies of the MCC occurrences at the El Niño and La Niña were higher than that of neutral conditions during DJF. Peak of MCC occurrences during DJF at La Niña and neutral condition is in February, while El Niño is in January. ENSO strongly affects the occurrence of MCC during the DJF season. The existences of the MCC were also accompanied by increased rainfall intensity at the locations of the MCC occurrences for all ENSO events. During JJA seasons, the MCC occurrences are always found during neutral conditions, El Niño and La Niña in Indian Ocean. MCC occurring during the JJA season on El Niño and neutral conditions averaged much longer than during the DJF season. In contrast, MCCs occurring in La Niña conditions during the JJA season are more rapidly extinct than during the DJF. It indicates that the influence of MCC during La Niña during the DJF season is stronger than during the JJA season.

  7. Uranium hetero-bimetallic complexes: synthesis, structure and magnetic properties

    International Nuclear Information System (INIS)

    Le Borgne, Th.

    2000-01-01

    The aim of this thesis is to synthesize molecular complexes with uranium and transition metal ions in close proximity, to determine the nature of the magnetic interaction between them. We decided to use Schiff bases as assembling ligands, which are unusual for uranium (IV). Although the simplest Schiff bases, such as H 2 Salen, lead to ligand exchange reactions, the bi-compartmental Schiff base H 4 L 6 (bis(3-hydroxy-salicylidene) - 2,2-dimethyl-propylene) allows the crystal structure determination of the complex [L 6 Cu(pyr)]U[L 6 Cu].2pyr, obtained by reaction of the metallo-ligand H 2 L 6 Cu with U(acac) 4 . In this manner, the complexes [L 6 Co(pyr)] 2 U and [L 6 Ni(pyr)] 2 U.pyr were also isolated, as well as the compounds in which the paramagnetic ions have been exchanged by the diamagnetic ions Zn II , Zr IV and Th IV ': [L 6 Zn(pyr)] 2 U, [L 6 Cu] 2 Zr and [L 6 Cu(pyr)]Th[L 6 Cu].2pyr. These complexes are the first which involve three metallic centres assembling by the means of a hexa-dentate Schiff base. The crystalline structures show, for all these complexes, the outstanding orthogonal arrangement of the two fragments L 6 M around the central atom which is in a dodecahedral environment of eight oxygen atoms of two Schiff bases. The syntheses of the isostructural complexes Cu2 II and Zn 2 U in which the uranium (IV) ion is close, in the first one, to the paramagnetic ion Cu II and, in the second one, to the diamagnetic ion Zn II , has allowed the use of the empiric method to determine the nature of the magnetic interaction between an f element and a transition metal. The comparison of the magnetic behaviour of two complexes Cu 2 U and Zn 2 U, expressed by the variation of χT vs T, reveals the ferromagnetic interaction in the heart of the triad Cu-U-Cu. The magnetic behaviour of the complexes Cu 2 Th et Cu 2 Zr which does not show any coupling between the two copper (II) ions and the weak antiferromagnetic interaction in the Ni 2 U compound, favour the

  8. Single-molecule force-conductance spectroscopy of hydrogen-bonded complexes

    DEFF Research Database (Denmark)

    Pirrotta, Alessandro; De Vico, Luca; Solomon, Gemma C.

    2017-01-01

    to inform about molecular recognition events at the single-molecule limit. For this, we consider the force-conductance characteristics of a prototypical class of hydrogen bonded bimolecular complexes sandwiched between gold electrodes. The complexes consist of derivatives of a barbituric acid and a Hamilton...... is mechanically manipulated. The implication is that force and conductance provide complementary information about the evolution of molecules in junctions that can be used to interrogate basic structure-transport relations at the single-molecule limit....

  9. Investigation of rare earth complexes with pyridoxalydenamino acids by optical methods. Structure of complexes on basis of hydrophobic amino acids

    International Nuclear Information System (INIS)

    Zolin, V.F.; Koreneva, L.G.; Serbinova, T.A.; Tsaryuk, V.I.

    1975-01-01

    The structure of pyridoxalidene amino acid complexes was studied by circular dichroism, magnetic circular dichroism and luminescence spectroscopy. It was shown that these are two-ligand complexes, whereby in the case of those based on valine, leucine and isoleucine the chromophores are almost perpendicular to one another. In the case of complexes based on glycine and alanine the co-ordination sphere is strongly deformed. (author)

  10. Complexation of Flavonoids with Iron: Structure and Optical Signatures

    Science.gov (United States)

    Ren, Jun; Meng, Sheng; Lekka, Ch. E.; Kaxiras, Efthimios

    2008-03-01

    Flavonoids exhibit antioxidant behavior believed to be related to their metal ion chelation ability. We investigate the complexation mechanism of several flavonoids, quercetin, luteolin, galangin, kaempferol and chrysin with iron, the most abundant type of metal ions in the body, through first- principles electronic structure calculations based on Density Functional Theory (DFT). We find that the most likely chelation site for Fe is the 3-hydroxyl-4-carbonyl group, followed by 4- carbonyl-5-hydroxyl group and the 3'-4' hydroxyl (if present) for all the flavonoid molecules studied. Three quercetin molecules are required to saturate the bonds of a single Fe ion by forming six orthogonal Fe-O bonds, though the binding energy per molecule is highest for complexes consisting of two quercetin molecules and one Fe atom, in agreement with experiment. Optical absorption spectra calculated with time- dependent DFT serve as signatures to identify various complexes. For the iron-quercetin complexes, we find a redshift of the first absorbance peak upon complexation in good agreement with experiment; this behavior is explained by the narrowing of the optical gap of quercetin due to Fe(d)--O(p) orbital hybridization.

  11. Complex reassortment events of unusual G9P[4] rotavirus strains in India between 2011 and 2013.

    Science.gov (United States)

    Doan, Yen Hai; Suzuki, Yoshiyuki; Fujii, Yoshiki; Haga, Kei; Fujimoto, Akira; Takai-Todaka, Reiko; Someya, Yuichi; Nayak, Mukti K; Mukherjee, Anupam; Imamura, Daisuke; Shinoda, Sumio; Chawla-Sarkar, Mamta; Katayama, Kazuhiko

    2017-10-01

    Rotavirus A (RVA) is the predominant etiological agent of acute gastroenteritis in young children worldwide. Recently, unusual G9P[4] rotavirus strains emerged with high prevalence in many countries. Such intergenogroup reassortant strains highlight the ongoing spread of unusual rotavirus strains throughout Asia. This study was undertaken to determine the whole genome of eleven unusual G9P[4] strains detected in India during 2011-2013, and to compare them with other human and animal global RVAs to understand the exact origin of unusual G9P[4] circulating in India and other countries worldwide. Of these 11 RVAs, four G9P[4] strains were double-reassortants with the G9-VP7 and E6-NSP4 genes on a DS-1-like genetic backbone (G9-P[4]-I2-R2-C2-M2-A2-N2-T2-E6-H2). The other strains showed a complex genetic constellation, likely derived from triple reassortment event with the G9-VP7, N1-NSP2 and E6-NSP4 on a DS-1-like genetic backbone (G9-P[4]-I2-R2-C2-M2-A2-N1-T2-E6-H2). Presumably, these unusual G9P[4] strains were generated after several reassortment events between the contemporary co-circulating human rotavirus strains. Moreover, the point mutation S291L at the interaction site between inner and outer capsid proteins of VP6 gene may be important in the rapid spread of this unusual strain. The complex reassortment events within the G9[4] strains may be related to the high prevalence of mixed infections in India as reported in this study and other previous studies. Copyright © 2017. Published by Elsevier B.V.

  12. High-Resolution Digital Elevation Modeling from TLS and UAV Campaign Reveals Structural Complexity at the 2014/2015 Holuhraun Eruption Site, Iceland

    Directory of Open Access Journals (Sweden)

    Daniel Müller

    2017-07-01

    Full Text Available Fissure eruptions are commonly linked to magma dikes at depth and are associated with elastic and inelastic surface deformation. Elastic deformation is well described by subsidence occurring above the dike plane and uplift and lateral widening occurring perpendicular to the dike plane. Inelastic deformation is associated with the formation of a graben, which is bordered by graben parallel faults that might express as sets of fractures at the surface. Additionally, secondary structures, such as push-ups, bends and step overs, yield information about the deforming domain. However, once these structures are formed during fissure eruptions, they are rarely preserved in nature, due to the effects of rapid erosion, sediment coverage or overprinting by other faulting events. Therefore, simple normal fault displacements are commonly assumed at dikes. At the 2014/2015 Holuhraun eruption sites (Iceland, increasing evidence suggests that developing fractures exhibited 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 undertaken. Using these data, we generated local high-resolution Digital Elevation Models (DEMs and a structural map that facilitated the identification of kinematic indicators and the assessment of the observed structures. We identified 315 fracture segments from these satellite data. We measured the strike directions of single segments, including the amount of opening and opening angles, which indicate that many of the measured fractures show transtensional dislocations. Of these, ~81% exhibit a significant left-lateral component and only ~17% exhibit a right-lateral component. Here, we demonstrate that the local complexities in these fracture traces and geometries are closely related to variations in their transtensional opening directions. Moreover, we identified local

  13. Design of complex bone internal structure using topology optimization with perimeter control.

    Science.gov (United States)

    Park, Jaejong; Sutradhar, Alok; Shah, Jami J; Paulino, Glaucio H

    2018-03-01

    Large facial bone loss usually requires patient-specific bone implants to restore the structural integrity and functionality that also affects the appearance of each patient. Titanium alloys (e.g., Ti-6Al-4V) are typically used in the interfacial porous coatings between the implant and the surrounding bone to promote stability. There exists a property mismatch between the two that in general leads to complications such as stress-shielding. This biomechanical discrepancy is a hurdle in the design of bone replacements. To alleviate the mismatch, the internal structure of the bone replacements should match that of the bone. Topology optimization has proven to be a good technique for designing bone replacements. However, the complex internal structure of the bone is difficult to mimic using conventional topology optimization methods without additional restrictions. In this work, the complex bone internal structure is recovered using a perimeter control based topology optimization approach. By restricting the solution space by means of the perimeter, the intricate design complexity of bones can be achieved. Three different bone regions with well-known physiological loadings are selected to illustrate the method. Additionally, we found that the target perimeter value and the pattern of the initial distribution play a vital role in obtaining the natural curvatures in the bone internal structures as well as avoiding excessive island patterns. Copyright © 2018 Elsevier Ltd. All rights reserved.

  14. Analysis of the structure of complex networks at different resolution levels

    International Nuclear Information System (INIS)

    Arenas, A; Fernandez, A; Gomez, S

    2008-01-01

    Modular structure is ubiquitous in real-world complex networks, and its detection is important because it gives insights into the structure-functionality relationship. The standard approach is based on the optimization of a quality function, modularity, which is a relative quality measure for the partition of a network into modules. Recently, some authors (Fortunato and Barthelemy 2007 Proc. Natl Acad. Sci. USA 104 36 and Kumpula et al 2007 Eur. Phys. J. B 56 41) have pointed out that the optimization of modularity has a fundamental drawback: the existence of a resolution limit beyond which no modular structure can be detected even though these modules might have their own entity. The reason is that several topological descriptions of the network coexist at different scales, which is, in general, a fingerprint of complex systems. Here, we propose a method that allows for multiple resolution screening of the modular structure. The method has been validated using synthetic networks, discovering the predefined structures at all scales. Its application to two real social networks allows us to find the exact splits reported in the literature, as well as the substructure beyond the actual split

  15. Structural genomic variation in childhood epilepsies with complex phenotypes

    DEFF Research Database (Denmark)

    Helbig, Ingo; Swinkels, Marielle E M; Aten, Emmelien

    2014-01-01

    of CNVs in patients with unclassified epilepsies and complex phenotypes. A total of 222 patients from three European countries, including patients with structural lesions on magnetic resonance imaging (MRI), dysmorphic features, and multiple congenital anomalies, were clinically evaluated and screened.......9%). Segregation of all identified variants could be assessed in 42 patients, 11 of which were de novo. The frequency of all structural variants and de novo variants was not statistically different between patients with or without MRI abnormalities or MRI subcategories. Patients with dysmorphic features were more...

  16. Structural and thermal characterization of ternary complexes of piroxicam and alanine with transition metals: Uranyl binary and ternary complexes of piroxicam. Spectroscopic characterization and properties of metal complexes

    Science.gov (United States)

    Mohamed, Gehad G.

    2005-12-01

    Ternary Fe(III), Co(II), Ni(II), Cu(II), Zn(II) and UO 2(II) complexes with piroxicam (Pir) drug (H 2L 1) and dl-alanine (Ala) (HL 2) and also the binary UO 2(II) complex with Pir were studied. The structures of the complexes were elucidated using elemental, IR, molar conductance, magnetic moment, diffused reflectance and thermal analyses. The UO 2(II) binary complex was isolated in 1:2 ratio with the formula [UO 2(H 2L) 2](NO 3) 2. The ternary complexes were isolated in 1:1:1 (M:H 2L 1:L 2) ratios. The solid complexes were isolated in the general formulae [M(H 2L)(L 2)(Cl) n(H 2O) m]· yH 2O (M = Fe(III) ( n = 2, m = 0, y = 1), Co(II) ( n = 1, m = 1, y = 2) and Ni(II) ( n = 1, m = 1, y = 0)); [M(H 2L)(L 2)](X) z· yH 2O (M = Cu(II) (X = AcO, z = 1, y = 0), Zn(II) (X = AcO, z = 1, y = 3) and UO 2(II) (X = NO 3, z = 1, y = 2)). Pir behaves as a neutral bidentate ligand coordinated to the metal ions via the pyridine-N and carbonyl-O groups, while Ala behaves as a uninegatively bidentate ligand coordinated to the metal ions via the deprotonated carboxylate-O and amino-N. The magnetic and reflectance spectral data show that the complexes have octahedral geometry except Cu(II) and Zn(II) complexes have tetrahedral structures. The thermal decomposition of the complexes was discussed in relation to structure, and the thermodynamic parameters of the decomposition stages were evaluated.

  17. Horizontal and vertical structure of reactive bromine events probed by bromine monoxide MAX-DOAS

    Directory of Open Access Journals (Sweden)

    W. R. Simpson

    2017-08-01

    Full Text Available Heterogeneous photochemistry converts bromide (Br− to reactive bromine species (Br atoms and bromine monoxide, BrO that dominate Arctic springtime chemistry. This phenomenon has many impacts such as boundary-layer ozone depletion, mercury oxidation and deposition, and modification of the fate of hydrocarbon species. To study environmental controls on reactive bromine events, the BRomine, Ozone, and Mercury EXperiment (BROMEX was carried out from early March to mid-April 2012 near Barrow (Utqiaġvik, Alaska. We measured horizontal and vertical gradients in BrO with multiple-axis differential optical absorption spectroscopy (MAX-DOAS instrumentation at three sites, two mobile and one fixed. During the campaign, a large crack in the sea ice (an open lead formed pushing one instrument package ∼ 250 km downwind from Barrow (Utqiaġvik. Convection associated with the open lead converted the BrO vertical structure from a surface-based event to a lofted event downwind of the lead influence. The column abundance of BrO downwind of the re-freezing lead was comparable to upwind amounts, indicating direct reactions on frost flowers or open seawater was not a major reactive bromine source. When these three sites were separated by ∼ 30 km length scales of unbroken sea ice, the BrO amount and vertical distributions were highly correlated for most of the time, indicating the horizontal length scales of BrO events were typically larger than ∼ 30 km in the absence of sea ice features. Although BrO amount and vertical distribution were similar between sites most of the time, rapid changes in BrO with edges significantly smaller than this ∼ 30 km length scale episodically transported between the sites, indicating BrO events were large but with sharp edge contrasts. BrO was often found in shallow layers that recycled reactive bromine via heterogeneous reactions on snowpack. Episodically, these surface-based events propagated aloft when

  18. Synthesis, Crystal Structure of a Novel Mn Complex with Nicotinoyl-Glycine

    Directory of Open Access Journals (Sweden)

    Xin Wang

    2016-12-01

    Full Text Available A novel manganese complex, C16H26MnN4O12, was synthesized by the reaction of nicotinoyl-glycine and NaOH in an ethanol/water solution and structurally characterized by elemental analysis, UV-vis spectrum, IR spectrum and single-crystal X-ray diffraction analysis. The crystal of the complex belongs to the triclinic space group P1 with a = 7.8192(16 Å, b = 8.8800(18 Å, c = 9.0142(18 Å, α = 83.14(3°, β = 65.27(3°, γ = 81.67(3°, V = 516.3(2 Å3, Z = 1, Dx = 1.542 mg·m−3, μ = 0.66 mm−1, F(000 = 271, and final R1 = 0.0381, ωR2 = 0.0964. The nicotinoyl-glycine ligand acts as a bridging ligand to connect the manganese ions by the hydrogen interactions; thus, the complex expands into a 3D supramolecular net structure.

  19. Structure of Hepatitis C Virus Polymerase in Complex with Primer-Template RNA

    Energy Technology Data Exchange (ETDEWEB)

    Mosley, Ralph T.; Edwards, Thomas E.; Murakami, Eisuke; Lam, Angela M.; Grice, Rena L.; Du, Jinfa; Sofia, Michael J.; Furman, Philip A.; Otto, Michael J. (Pharmasset); (Emerald)

    2012-08-01

    The replication of the hepatitis C viral (HCV) genome is accomplished by the NS5B RNA-dependent RNA polymerase (RdRp), for which mechanistic understanding and structure-guided drug design efforts have been hampered by its propensity to crystallize in a closed, polymerization-incompetent state. The removal of an autoinhibitory {beta}-hairpin loop from genotype 2a HCV NS5B increases de novo RNA synthesis by >100-fold, promotes RNA binding, and facilitated the determination of the first crystallographic structures of HCV polymerase in complex with RNA primer-template pairs. These crystal structures demonstrate the structural realignment required for primer-template recognition and elongation, provide new insights into HCV RNA synthesis at the molecular level, and may prove useful in the structure-based design of novel antiviral compounds. Additionally, our approach for obtaining the RNA primer-template-bound structure of HCV polymerase may be generally applicable to solving RNA-bound complexes for other viral RdRps that contain similar regulatory {beta}-hairpin loops, including bovine viral diarrhea virus, dengue virus, and West Nile virus.

  20. Structure and function of the spermathecal complex in the ...

    Indian Academy of Sciences (India)

    Unknown

    sandfly are compared with those of other insect species. ... Psychodidae): I. Ultrastructure and histology; J. Biosci. ... of P. papatasi, which was maintained at 26°C and 75% .... bular, 1 µm wide structure runs in a zig-zag course from ... Figure 3. (A) SEM of the isolated spermathecal complex. The spermathecae (SP) are.

  1. Quantifying Multiscale Habitat Structural Complexity: A Cost-Effective Framework for Underwater 3D Modelling

    Directory of Open Access Journals (Sweden)

    Renata Ferrari

    2016-02-01

    Full Text Available Coral reef habitat structural complexity influences key ecological processes, ecosystem biodiversity, and resilience. Measuring structural complexity underwater is not trivial and researchers have been searching for accurate and cost-effective methods that can be applied across spatial extents for over 50 years. This study integrated a set of existing multi-view, image-processing algorithms, to accurately compute metrics of structural complexity (e.g., ratio of surface to planar area underwater solely from images. This framework resulted in accurate, high-speed 3D habitat reconstructions at scales ranging from small corals to reef-scapes (10s km2. Structural complexity was accurately quantified from both contemporary and historical image datasets across three spatial scales: (i branching coral colony (Acropora spp.; (ii reef area (400 m2; and (iii reef transect (2 km. At small scales, our method delivered models with <1 mm error over 90% of the surface area, while the accuracy at transect scale was 85.3% ± 6% (CI. Advantages are: no need for an a priori requirement for image size or resolution, no invasive techniques, cost-effectiveness, and utilization of existing imagery taken from off-the-shelf cameras (both monocular or stereo. This remote sensing method can be integrated to reef monitoring and improve our knowledge of key aspects of coral reef dynamics, from reef accretion to habitat provisioning and productivity, by measuring and up-scaling estimates of structural complexity.

  2. Synthesis, structural characterization and cytotoxic activity of two new organoruthenium(II complexes

    Directory of Open Access Journals (Sweden)

    SANJA GRGURIC-SIPKA

    2008-06-01

    Full Text Available Two new p-cymene ruthenium(II complexes containing as additional ligands N-methylpiperazine ([(η6-p-cymeneRuCl2(CH3NH(CH24NH]PF6, complex 1 or vitamin K3-thiosemicarbazone ([(η6-p-cymeneRuCl2(K3tsc], complex 2 were synthesized starting from [(η6-p-cymene2RuCl2]2 and the corresponding ligand. The complexes were characterized by elemental analysis, IR, electronic absorption and NMR spectroscopy. The X-ray crystal structure determination of complex 1 revealed “piano-stool” geometry. The differences in the cytotoxic activity of the two complexes are discussed in terms of the ligand present.

  3. Spectroscopic and structural study of the newly synthesized heteroligand complex of copper with creatinine and urea.

    Science.gov (United States)

    Gangopadhyay, Debraj; Singh, Sachin Kumar; Sharma, Poornima; Mishra, Hirdyesh; Unnikrishnan, V K; Singh, Bachcha; Singh, Ranjan K

    2016-02-05

    Study of copper complex of creatinine and urea is very important in life science and medicine. In this paper, spectroscopic and structural study of a newly synthesized heteroligand complex of copper with creatinine and urea has been discussed. Structural studies have been carried out using DFT calculations and spectroscopic analyses were carried out by FT-IR, Raman, UV-vis absorption and fluorescence techniques. The copper complex of creatinine and the heteroligand complex were found to have much increased water solubility as compared to pure creatinine. The analysis of FT-IR and Raman spectra helps to understand the coordination properties of the two ligands and to determine the probable structure of the heteroligand complex. The LIBS spectra of the heteroligand complex reveal that the complex is free from other metal impurities. UV-visible absorption spectra and the fluorescence emission spectra of the aqueous solution of Cu-Crn-urea heteroligand complex at different solute concentrations have been analyzed and the complex is found to be rigid and stable in its monomeric form at very low concentrations. Copyright © 2015 Elsevier B.V. All rights reserved.

  4. Human Performance Event Database

    International Nuclear Information System (INIS)

    Trager, E. A.

    1998-01-01

    The purpose of this paper is to describe several aspects of a Human Performance Event Database (HPED) that is being developed by the Nuclear Regulatory Commission. These include the background, the database structure and basis for the structure, the process for coding and entering event records, the results of preliminary analyses of information in the database, and plans for the future. In 1992, the Office for Analysis and Evaluation of Operational Data (AEOD) within the NRC decided to develop a database for information on human performance during operating events. The database was needed to help classify and categorize the information to help feedback operating experience information to licensees and others. An NRC interoffice working group prepared a list of human performance information that should be reported for events and the list was based on the Human Performance Investigation Process (HPIP) that had been developed by the NRC as an aid in investigating events. The structure of the HPED was based on that list. The HPED currently includes data on events described in augmented inspection team (AIT) and incident investigation team (IIT) reports from 1990 through 1996, AEOD human performance studies from 1990 through 1993, recent NRR special team inspections, and licensee event reports (LERs) that were prepared for the events. (author)

  5. Optimal fatigue analysis of structures during complex loadings

    Directory of Open Access Journals (Sweden)

    Karaouni Habib

    2016-01-01

    Full Text Available A new framework for high cycle fatigue analysis of metallic structures under complex multi-parameter loadings was here developed. This allows to reduce the analysis on a 2-D window with a characterized one-parameter cyclic loading thanks to an equivalence rule relative to damage between any two loadings. The simplified inelastic analysis introduced by J. Zarka [J. Zarka et al. 1990. A new approach in inelastic analysis of structures. CADLM] was used to find the limit state of the structure. A new design rules for fatigue analysis by utilizing automatic learning systems was successfully performed. A database was built by coupling numerical simulations and experimental results on several welded specimens which are considered as a general structure in the proposed approach. This could be possible by the introduction of an intelligent description of a general fatigue case based on the actual theories and models. A software, FATPRO [M.I. Systems, FatPro, available at http://www.mzintsys.com/our_products_fatpro.html], based on this work has been developed at MZ Intelligent Systems.

  6. Structure and composition of synaptonemal complexes, isolated from rat spermatocytes

    NARCIS (Netherlands)

    Heyting, C.; Dietrich, A. J.; Redeker, E. J.; Vink, A. C.

    1985-01-01

    Synaptonemal complexes (SCs) (structures involved in chromosome pairing during meiosis) were isolated and purified from rat spermatocytes for the purpose of biochemical and morphological analysis. Spermatocytes were lysed in a medium, containing Triton X-100, EDTA and DTT; the resulting swollen

  7. Application of the Moessbauer effect to the study of the structure of transition metal complexes; Applications de l'effet Mossbauer a l'etude de la structure des complexes des metaux de transition

    Energy Technology Data Exchange (ETDEWEB)

    Tsymbal, C [Commissariat a l' Energie Atomique, Grenoble (France). Centre d' Etudes Nucleaires

    1968-07-01

    In this survey, the structural investigations of transition metal complexes by the hyperfine interactions in the Moessbauer effect are described. The isomer shift provides a unique tool for estimating s electrons covalency in high spin complexes and one of the best pieces of evidence for the importance of bacle donation in low spin complexes. The electric field gradient deriving from quadrupole coupling measurements is correlated with the energy levels distribution of d orbitals in high spin complexes, whereas in low spin complexes it originates from the unbalanced d electrons. (authors) [French] Dans cette etude, nous decrivons les applications des interactions hyperfines dans l' effet Mossbauer a l'etude de la structure des complexes des metaux de transition. Le deplacement isomerique donne des informations tres utiles sur la covalence des electrons s dans les complexes a spin eleve et met en evidence d'une maniere nette l'importance du phenomene de 'bacle donation' dans les complexes a spin faible. Le gradient de champ electrique qui provient des mesures d'interaction quadripolaire est lie a la distribution des niveaux d'energie des orbitales d dans les complexes a spin eleve alors que dans les complexes a spin faible, il est provoque par des electrons d non apparies. (auteurs)

  8. Description and detection of burst events in turbulent flows

    Science.gov (United States)

    Schmid, P. J.; García-Gutierrez, A.; Jiménez, J.

    2018-04-01

    A mathematical and computational framework is developed for the detection and identification of coherent structures in turbulent wall-bounded shear flows. In a first step, this data-based technique will use an embedding methodology to formulate the fluid motion as a phase-space trajectory, from which state-transition probabilities can be computed. Within this formalism, a second step then applies repeated clustering and graph-community techniques to determine a hierarchy of coherent structures ranked by their persistencies. This latter information will be used to detect highly transitory states that act as precursors to violent and intermittent events in turbulent fluid motion (e.g., bursts). Used as an analysis tool, this technique allows the objective identification of intermittent (but important) events in turbulent fluid motion; however, it also lays the foundation for advanced control strategies for their manipulation. The techniques are applied to low-dimensional model equations for turbulent transport, such as the self-sustaining process (SSP), for varying levels of complexity.

  9. Origin of the complex crystal structures of elements at intermediate pressure

    International Nuclear Information System (INIS)

    Ackland, G J; Macleod, I R

    2004-01-01

    We present a unifying theory for the observed complex structures of sp-bonded elements under pressure on the basis of nearly free electron picture. In the intermediate pressure regime, the dominant contribution to crystal structure arises from Fermi-surface Brillouin zone interactions-structures which allow this are favoured. This simple theory explains the observed crystal structures, transport properties and the evolution of internal and unit cell parameters with pressure and appears to hold for elements in groups I-VI. We illustrate it with experimental data for these elements and ab initio calculations for Li

  10. Fritjof Capra’s holism and the structures of philosophical conceptualisation: The logosemantics of complexity

    Directory of Open Access Journals (Sweden)

    P.J. Visagie

    1998-03-01

    Full Text Available This article explores a field of study that I call logosemantics: the theory of conceptual structures that determine philosophical expressions of ultimate insight. The kind of structures that logosemantics postulates are described with reference to the holistic philosophy of Capra. In particular the conceptualisation of holistic complexity in relation to reductionistic simplicity is thematised. In the course of this analysis the logosemantic place of complexity in the conceptual structure of philosophically foundational expressions is identified, with reference not only to Capra, but also to various philosophical "languages" in the history of Western thought, from Greek metaphysics to systems philosophy and post-structuralism. Attention is also given to some Eastern philosophies. After a purely descriptive analysis of logosemantic form, the possibility of logosemantic criticism is considered. The relation of simplicity and complexity is reviewed again, and an alternative interpretation to the one seemingly favoured by Capra is suggested.

  11. Event Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    2001-01-01

    The purpose of this chapter is to discuss conceptual event modeling within a context of information modeling. Traditionally, information modeling has been concerned with the modeling of a universe of discourse in terms of information structures. However, most interesting universes of discourse...... are dynamic and we present a modeling approach that can be used to model such dynamics.We characterize events as both information objects and change agents (Bækgaard 1997). When viewed as information objects events are phenomena that can be observed and described. For example, borrow events in a library can...

  12. Pre-attentive processing of spectrally complex sounds with asynchronous onsets: an event-related potential study with human subjects.

    Science.gov (United States)

    Tervaniemi, M; Schröger, E; Näätänen, R

    1997-05-23

    Neuronal mechanisms involved in the processing of complex sounds with asynchronous onsets were studied in reading subjects. The sound onset asynchrony (SOA) between the leading partial and the remaining complex tone was varied between 0 and 360 ms. Infrequently occurring deviant sounds (in which one out of 10 harmonics was different in pitch relative to the frequently occurring standard sound) elicited the mismatch negativity (MMN), a change-specific cortical event-related potential (ERP) component. This indicates that the pitch of standard stimuli had been pre-attentively coded by sensory-memory traces. Moreover, when the complex-tone onset fell within temporal integration window initiated by the leading-partial onset, the deviants elicited the N2b component. This indexes that involuntary attention switch towards the sound change occurred. In summary, the present results support the existence of pre-perceptual integration mechanism of 100-200 ms duration and emphasize its importance in switching attention towards the stimulus change.

  13. Bourbaki's structure theory in the problem of complex systems simulation models synthesis and model-oriented programming

    Science.gov (United States)

    Brodsky, Yu. I.

    2015-01-01

    The work is devoted to the application of Bourbaki's structure theory to substantiate the synthesis of simulation models of complex multicomponent systems, where every component may be a complex system itself. An application of the Bourbaki's structure theory offers a new approach to the design and computer implementation of simulation models of complex multicomponent systems—model synthesis and model-oriented programming. It differs from the traditional object-oriented approach. The central concept of this new approach and at the same time, the basic building block for the construction of more complex structures is the concept of models-components. A model-component endowed with a more complicated structure than, for example, the object in the object-oriented analysis. This structure provides to the model-component an independent behavior-the ability of standard responds to standard requests of its internal and external environment. At the same time, the computer implementation of model-component's behavior is invariant under the integration of models-components into complexes. This fact allows one firstly to construct fractal models of any complexity, and secondly to implement a computational process of such constructions uniformly-by a single universal program. In addition, the proposed paradigm allows one to exclude imperative programming and to generate computer code with a high degree of parallelism.

  14. Syntactic and Story Structure Complexity in the Narratives of High- and Low-Language Ability Children with Autism Spectrum Disorder.

    Science.gov (United States)

    Peristeri, Eleni; Andreou, Maria; Tsimpli, Ianthi M

    2017-01-01

    Although language impairment is commonly associated with the autism spectrum disorder (ASD), the Diagnostic Statistical Manual no longer includes language impairment as a necessary component of an ASD diagnosis (American Psychiatric Association, 2013). However, children with ASD and no comorbid intellectual disability struggle with some aspects of language whose precise nature is still outstanding. Narratives have been extensively used as a tool to examine lexical and syntactic abilities, as well as pragmatic skills in children with ASD. This study contributes to this literature by investigating the narrative skills of 30 Greek-speaking children with ASD and normal non-verbal IQ, 16 with language skills in the upper end of the normal range (ASD-HL), and 14 in the lower end of the normal range (ASD-LL). The control group consisted of 15 age-matched typically-developing (TD) children. Narrative performance was measured in terms of both microstructural and macrostructural properties. Microstructural properties included lexical and syntactic measures of complexity such as subordinate vs. coordinate clauses and types of subordinate clauses. Macrostructure was measured in terms of the diversity in the use of internal state terms (ISTs) and story structure complexity, i.e., children's ability to produce important units of information that involve the setting, characters, events, and outcomes of the story, as well as the characters' thoughts and feelings. The findings demonstrate that high language ability and syntactic complexity pattern together in ASD children's narrative performance and that language ability compensates for autistic children's pragmatic deficit associated with the production of Theory of Mind-related ISTs. Nevertheless, both groups of children with ASD (high and low language ability) scored lower than the TD controls in the production of Theory of Mind-unrelated ISTs, modifier clauses and story structure complexity.

  15. Syntactic and Story Structure Complexity in the Narratives of High- and Low-Language Ability Children with Autism Spectrum Disorder

    Science.gov (United States)

    Peristeri, Eleni; Andreou, Maria; Tsimpli, Ianthi M.

    2017-01-01

    Although language impairment is commonly associated with the autism spectrum disorder (ASD), the Diagnostic Statistical Manual no longer includes language impairment as a necessary component of an ASD diagnosis (American Psychiatric Association, 2013). However, children with ASD and no comorbid intellectual disability struggle with some aspects of language whose precise nature is still outstanding. Narratives have been extensively used as a tool to examine lexical and syntactic abilities, as well as pragmatic skills in children with ASD. This study contributes to this literature by investigating the narrative skills of 30 Greek-speaking children with ASD and normal non-verbal IQ, 16 with language skills in the upper end of the normal range (ASD-HL), and 14 in the lower end of the normal range (ASD-LL). The control group consisted of 15 age-matched typically-developing (TD) children. Narrative performance was measured in terms of both microstructural and macrostructural properties. Microstructural properties included lexical and syntactic measures of complexity such as subordinate vs. coordinate clauses and types of subordinate clauses. Macrostructure was measured in terms of the diversity in the use of internal state terms (ISTs) and story structure complexity, i.e., children's ability to produce important units of information that involve the setting, characters, events, and outcomes of the story, as well as the characters' thoughts and feelings. The findings demonstrate that high language ability and syntactic complexity pattern together in ASD children's narrative performance and that language ability compensates for autistic children's pragmatic deficit associated with the production of Theory of Mind-related ISTs. Nevertheless, both groups of children with ASD (high and low language ability) scored lower than the TD controls in the production of Theory of Mind-unrelated ISTs, modifier clauses and story structure complexity. PMID:29209258

  16. Syntactic and Story Structure Complexity in the Narratives of High- and Low-Language Ability Children with Autism Spectrum Disorder

    Directory of Open Access Journals (Sweden)

    Eleni Peristeri

    2017-11-01

    Full Text Available Although language impairment is commonly associated with the autism spectrum disorder (ASD, the Diagnostic Statistical Manual no longer includes language impairment as a necessary component of an ASD diagnosis (American Psychiatric Association, 2013. However, children with ASD and no comorbid intellectual disability struggle with some aspects of language whose precise nature is still outstanding. Narratives have been extensively used as a tool to examine lexical and syntactic abilities, as well as pragmatic skills in children with ASD. This study contributes to this literature by investigating the narrative skills of 30 Greek-speaking children with ASD and normal non-verbal IQ, 16 with language skills in the upper end of the normal range (ASD-HL, and 14 in the lower end of the normal range (ASD-LL. The control group consisted of 15 age-matched typically-developing (TD children. Narrative performance was measured in terms of both microstructural and macrostructural properties. Microstructural properties included lexical and syntactic measures of complexity such as subordinate vs. coordinate clauses and types of subordinate clauses. Macrostructure was measured in terms of the diversity in the use of internal state terms (ISTs and story structure complexity, i.e., children's ability to produce important units of information that involve the setting, characters, events, and outcomes of the story, as well as the characters' thoughts and feelings. The findings demonstrate that high language ability and syntactic complexity pattern together in ASD children's narrative performance and that language ability compensates for autistic children's pragmatic deficit associated with the production of Theory of Mind-related ISTs. Nevertheless, both groups of children with ASD (high and low language ability scored lower than the TD controls in the production of Theory of Mind-unrelated ISTs, modifier clauses and story structure complexity.

  17. Triangle network motifs predict complexes by complementing high-error interactomes with structural information.

    Science.gov (United States)

    Andreopoulos, Bill; Winter, Christof; Labudde, Dirk; Schroeder, Michael

    2009-06-27

    A lot of high-throughput studies produce protein-protein interaction networks (PPINs) with many errors and missing information. Even for genome-wide approaches, there is often a low overlap between PPINs produced by different studies. Second-level neighbors separated by two protein-protein interactions (PPIs) were previously used for predicting protein function and finding complexes in high-error PPINs. We retrieve second level neighbors in PPINs, and complement these with structural domain-domain interactions (SDDIs) representing binding evidence on proteins, forming PPI-SDDI-PPI triangles. We find low overlap between PPINs, SDDIs and known complexes, all well below 10%. We evaluate the overlap of PPI-SDDI-PPI triangles with known complexes from Munich Information center for Protein Sequences (MIPS). PPI-SDDI-PPI triangles have ~20 times higher overlap with MIPS complexes than using second-level neighbors in PPINs without SDDIs. The biological interpretation for triangles is that a SDDI causes two proteins to be observed with common interaction partners in high-throughput experiments. The relatively few SDDIs overlapping with PPINs are part of highly connected SDDI components, and are more likely to be detected in experimental studies. We demonstrate the utility of PPI-SDDI-PPI triangles by reconstructing myosin-actin processes in the nucleus, cytoplasm, and cytoskeleton, which were not obvious in the original PPIN. Using other complementary datatypes in place of SDDIs to form triangles, such as PubMed co-occurrences or threading information, results in a similar ability to find protein complexes. Given high-error PPINs with missing information, triangles of mixed datatypes are a promising direction for finding protein complexes. Integrating PPINs with SDDIs improves finding complexes. Structural SDDIs partially explain the high functional similarity of second-level neighbors in PPINs. We estimate that relatively little structural information would be sufficient

  18. The Relative Importance of Spatial Versus Temporal Structure in the Perception of Biological Motion: An Event-Related Potential Study

    Science.gov (United States)

    Hirai, Masahiro; Hiraki, Kazuo

    2006-01-01

    We investigated how the spatiotemporal structure of animations of biological motion (BM) affects brain activity. We measured event-related potentials (ERPs) during the perception of BM under four conditions: normal spatial and temporal structure; scrambled spatial and normal temporal structure; normal spatial and scrambled temporal structure; and…

  19. Atomic Resolution Imaging of Nanoscale Structural Ordering in a Complex Metal Oxide Catalyst

    KAUST Repository

    Zhu, Yihan

    2012-08-28

    The determination of the atomic structure of a functional material is crucial to understanding its "structure-to-property" relationship (e.g., the active sites in a catalyst), which is however challenging if the structure possesses complex inhomogeneities. Here, we report an atomic structure study of an important MoVTeO complex metal oxide catalyst that is potentially useful for the industrially relevant propane-based BP/SOHIO process. We combined aberration-corrected scanning transmission electron microscopy with synchrotron powder X-ray crystallography to explore the structure at both nanoscopic and macroscopic scales. At the nanoscopic scale, this material exhibits structural and compositional order within nanosized "domains", while the domains show disordered distribution at the macroscopic scale. We proposed that the intradomain compositional ordering and the interdomain electric dipolar interaction synergistically induce the displacement of Te atoms in the Mo-V-O channels, which determines the geometry of the multifunctional metal oxo-active sites.

  20. Tailored optical vector fields for ultrashort-pulse laser induced complex surface plasmon structuring.

    Science.gov (United States)

    Ouyang, J; Perrie, W; Allegre, O J; Heil, T; Jin, Y; Fearon, E; Eckford, D; Edwardson, S P; Dearden, G

    2015-05-18

    Precise tailoring of optical vector beams is demonstrated, shaping their focal electric fields and used to create complex laser micro-patterning on a metal surface. A Spatial Light Modulator (SLM) and a micro-structured S-waveplate were integrated with a picosecond laser system and employed to structure the vector fields into radial and azimuthal polarizations with and without a vortex phase wavefront as well as superposition states. Imprinting Laser Induced Periodic Surface Structures (LIPSS) elucidates the detailed vector fields around the focal region. In addition to clear azimuthal and radial plasmon surface structures, unique, variable logarithmic spiral micro-structures with a pitch Λ ∼1μm, not observed previously, were imprinted on the surface, confirming unambiguously the complex 2D focal electric fields. We show clearly also how the Orbital Angular Momentum(OAM) associated with a helical wavefront induces rotation of vector fields along the optic axis of a focusing lens and confirmed by the observed surface micro-structures.

  1. Crystal structures of Mycobacterium tuberculosis GlgE and complexes with non-covalent inhibitors

    Energy Technology Data Exchange (ETDEWEB)

    Lindenberger, Jared J.; Veleti, Sri Kumar; Wilson, Brittney N.; Sucheck, Steven J.; Ronning, Donald R. (Toledo)

    2015-08-06

    GlgE is a bacterial maltosyltransferase that catalyzes the elongation of a cytosolic, branched α-glucan. In Mycobacterium tuberculosis (M. tb), inactivation of GlgE (Mtb GlgE) results in the rapid death of the organism due to a toxic accumulation of the maltosyl donor, maltose-1-phosphate (M1P), suggesting that GlgE is an intriguing target for inhibitor design. In this study, the crystal structures of the Mtb GlgE in a binary complex with maltose and a ternary complex with maltose and a maltosyl-acceptor molecule, maltohexaose, were solved to 3.3 Å and 4.0 Å, respectively. The maltohexaose structure reveals a dominant site for α-glucan binding. To obtain more detailed interactions between first generation, non-covalent inhibitors and GlgE, a variant Streptomyces coelicolor GlgEI (Sco GlgEI-V279S) was made to better emulate the Mtb GlgE M1P binding site. The structure of Sco GlgEI-V279S complexed with α-maltose-C-phosphonate (MCP), a non-hydrolyzable substrate analogue, was solved to 1.9 Å resolution, and the structure of Sco GlgEI-V279S complexed with 2,5-dideoxy-3-O-α-D-glucopyranosyl-2,5-imino-D-mannitol (DDGIM), an oxocarbenium mimic, was solved to 2.5 Å resolution. These structures detail important interactions that contribute to the inhibitory activity of these compounds, and provide information on future designs that may be exploited to improve upon these first generation GlgE inhibitors.

  2. Event display of a H -> 4e candidate event

    CERN Multimedia

    ATLAS, Collaboration

    2012-01-01

    Event display of a H -> 4e candidate event with m(4l) = 124.5 (124.6) GeV without (with) Z mass constraint. The masses of the lepton pairs are 70.6 GeV and 44.7 GeV. The event was recorded by ATLAS on 18-May-2012, 20:28:11 CEST in run number 203602 as event number 82614360. Zoom into the tracking detector and the LAr calorimeter where its detailed structure is highlighted. The tracks and clusters of the two electron pairs are colored red and blue, respectively.

  3. Minor impact of solar flare events accompanied with SRBT III to the ...

    African Journals Online (AJOL)

    The dynamical behavior of the Sun exhibits a variety of physical phenomena, some of which are still not at all or only barely understood due to the complexity of the structure of the Sun. The aim of this study is to investigate the correlation of solar flare event and solar radio bursts type III that happen on 23rd July 2017.

  4. Beam model for seismic analysis of complex shear wall structure based on the strain energy equivalence

    International Nuclear Information System (INIS)

    Reddy, G.R.; Mahajan, S.C.; Suzuki, Kohei

    1997-01-01

    A nuclear reactor building structure consists of shear walls with complex geometry, beams and columns. The complexity of the structure is explained in the section Introduction. Seismic analysis of the complex reactor building structure using the continuum mechanics approach may produce good results but this method is very difficult to apply. Hence, the finite element approach is found to be an useful technique for solving the dynamic equations of the reactor building structure. In this approach, the model which uses finite elements such as brick, plate and shell elements may produce accurate results. However, this model also poses some difficulties which are explained in the section Modeling Techniques. Therefore, seismic analysis of complex structures is generally carried out using a lumped mass beam model. This model is preferred because of its simplicity and economy. Nevertheless, mathematical modeling of a shear wall structure as a beam requires specialized skill and a thorough understanding of the structure. For accurate seismic analysis, it is necessary to model more realistically the stiffness, mass and damping. In linear seismic analysis, modeling of the mass and damping may pose few problems compared to modeling the stiffness. When used to represent a complex structure, the stiffness of the beam is directly related to the shear wall section properties such as area, shear area and moment of inertia. Various beam models which are classified based on the method of stiffness evaluation are also explained under the section Modeling Techniques. In the section Case Studies the accuracy and simplicity of the beam models are explained. Among various beam models, the one which evaluates the stiffness using strain energy equivalence proves to be the simplest and most accurate method for modeling the complex shear wall structure. (author)

  5. A mononuclear zinc(II) complex with piroxicam: Crystal structure, DNA- and BSA-binding studies; in vitro cell cytotoxicity and molecular modeling of oxicam complexes

    Science.gov (United States)

    Jannesari, Zahra; Hadadzadeh, Hassan; Amirghofran, Zahra; Simpson, Jim; Khayamian, Taghi; Maleki, Batool

    2015-02-01

    A new mononuclear Zn(II) complex, trans-[Zn(Pir)2(DMSO)2], where Pir- is 4-hydroxy-2-methyl-N-2-pyridyl-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide (piroxicam), has been synthesized and characterized. The crystal structure of the complex was obtained by the single crystal X-ray diffraction technique. The interaction of the complex with DNA and BSA was investigated. The complex interacts with FS-DNA by two binding modes, viz., electrostatic and groove binding (major and minor). The microenvironment and the secondary structure of BSA are changed in the presence of the complex. The anticancer effects of the seven complexes of oxicam family were also determined on the human K562 cell lines and the results showed reasonable cytotoxicities. The interactions of the oxicam complexes with BSA and DNA were modeled by molecular docking and molecular dynamic simulation methods.

  6. Structural Characterization of Am(III)- and Pu(III)-DOTA Complexes.

    Science.gov (United States)

    Audras, Matthieu; Berthon, Laurence; Berthon, Claude; Guillaumont, Dominique; Dumas, Thomas; Illy, Marie-Claire; Martin, Nicolas; Zilbermann, Israel; Moiseev, Yulia; Ben-Eliyahu, Yeshayahu; Bettelheim, Armand; Cammelli, Sebastiano; Hennig, Christoph; Moisy, Philippe

    2017-10-16

    The complexation of 1,4,7,10-tetrazacyclodecane-1,4,7,10-tetraacetic acid (DOTA) ligand with two trivalent actinides (Am 3+ and Pu 3+ ) was investigated by UV-visible spectrophotometry, NMR spectroscopy, and extended X-ray absorption fine structure in conjunction with computational methods. The complexation process of these two cations is similar to what has been previously observed with lanthanides(III) of similar ionic radius. The complexation takes place in different steps and ends with the formation of a (1:1) complex [(An(III)DOTA)(H 2 O)] - , where the cation is bonded to the nitrogen atoms of the ring, the four carboxylate arms, and a water molecule to complete the coordination sphere. The formation of An(III)-DOTA complexes is faster than the Ln(III)-DOTA systems of equivalent ionic radius. Furthermore, it is found that An-N distances are slightly shorter than Ln-N distances. Theoretical calculations showed that the slightly higher affinity of DOTA toward Am over Nd is correlated with slightly enhanced ligand-to-metal charge donation arising from oxygen and nitrogen atoms.

  7. Crystal Structure of an L-Carnitine Complex with Pyrogallol[4]arene

    International Nuclear Information System (INIS)

    Fujisawa, I; Takeuchi, D; Kitamura, Y; Okamoto, R; Aoki, K

    2012-01-01

    L-Carnitine is essential for the transport of long-chain fatty acids from cytosol into mitochondria for generating metabolic energy. The survey of crystal structures of carnitine-containing proteins in the Protein Data Bank reveals that carnitine can take several conformations with the quarternary trimethylammonium terminal being always bound to aromatic residues through cation-π interactions in acyltransferases or carnitine-binding proteins. In order to demonstrate the importance of cation-π interaction as a carnitine recognition mechanism in the artificial receptor-ligand system that mimics the carnitine-binding sites, we have determined the crystal structure of a complex formed between L-carnitine and pyrogallol[4]arene (pyrogallol cyclic tetramer: PCT) as a carnitine receptor, 2PCT·2(L-carnitine)·4EtOH. There form two crystallographically independent monomeric [PCT·L-carnitine] substructures, which further form an obliquely arranged capsule-like dimeric [PCT·L-carnitine] 2 structure through a pair of O-H (PCT)···O (L-carnitine) hydrogen bonds. This is the first report of PCT complex with chiral molecules. In each of the two monomeric [PCT·L-carnitine] substructures, the L-carnitine molecule takes the elongated form with an intramolecular hydrogen bond between the hydroxyl group and the carboxylate oxygen, and the cationic trimethylammonium moiety is incorporated into the cavity of the bowl-shaped PCT molecule through cation-π interactions. These features are similar to those at the D-carnitine-binding site in the crystal structure of the glycine betaine/carnitine/choline-binding protein complex.

  8. The Gd{sub 14}Ag{sub 51} structure type and its relation to some complex amalgam structures

    Energy Technology Data Exchange (ETDEWEB)

    Tambornino, Frank; Sappl, Jonathan; Hoch, Constantin, E-mail: constantin.hoch@cup.uni-muenchen.de

    2015-01-05

    Highlights: • The Gd{sub 14}Ag{sub 51} structure type has been revisited on the basis of single crystal diffraction data. • Symmetry analysis from electron density and TEM shows the space group P6/m to be true. • Gd{sub 14}Ag{sub 51} shows good metallic behaviour. • Structure relations to alkali, alkaline-earth and rare-earth metal amalgams can be established. • Complexity values for the RE{sub 14}Ag{sub 51} structure family were calculated. - Abstract: A plethora of binary and ternary intermetallic compounds has been assigned to the Gd{sub 14}Ag{sub 51} structure type, crystallising in the hexagonal system (space group P6/m, a = 1264.30(18) pm, c = 933.58(11) pm for Gd{sub 14}Ag{sub 51}). Starting in the late 1960s, much work has been invested in the structural elucidation of these crystal structures. However, reliable single crystal data are scarce, and most structure type assignments have been performed merely on the basis of powder data. We have redetermined four representatives of the binary RE{sub 14}Ag{sub 51} structure type (RE = Y, Ce, Gd, Tb) with modern high-precision single crystal X-ray methods. The assignment of the Gd{sub 14}Ag{sub 51} structure type to space group P6/m was additionally verified by careful analysis of high resolution transmission electron micrographs. We emphasise the close relation of the Gd{sub 14}Ag{sub 51} structure type to the structures of some recently described amalgams of similar composition focussing on disorder phenomena and structural complexity. Furthermore, we provide detailed information on synthesis as well as electrical and magnetic properties for Gd{sub 14}Ag{sub 51}, the parent compound of this structure family.

  9. Complexation thermodynamics and structural studies of trivalent actinide and lanthanide complexes with DTPA, MS-325 and HMDTPA

    Energy Technology Data Exchange (ETDEWEB)

    Thakur, P.; Choppin, G.R. [Florida State Univ., Tallahassee, FL (United States). Dept. of Chemistry and Biochemistry; Conca, J.L. [RJ Lee Group, Inc., Pasco, WA (United States). Center for Lab. Sciences; Dodge, C.J. [Brookhaven National Laboratory, Upton, NY (United States); Francis, A.J. [Brookhaven National Laboratory, Upton, NY (United States); Pohang Univ. of Science and Technology (Korea, Republic of). Div. of Advanced Nuclear Engineering

    2013-05-01

    The protonation constants of DTPA (diethylenetriaminepentaacetic acid) and two derivatives of DTPA, 1-R(4,4-diphenyl cyclohexyl-phosphonyl-methyl diethylenentriaminepentaacetic acid) (MS-325) and (R)-hydroxymethyl-diethylenentriaminepentaacetic acid (HMDTPA) were determined by potentiometric titration in 0.1 M NaClO{sub 4}. The formation of 1: 1 complexes of Am{sup 3+}, Cm{sup 3+} and Ln{sup 3+} cations with these three ligands were investigated by potentiometric titration with competition by ethylenediaminetetraacetic acid (EDTA) and the solvent extraction method in aqueous solutions of I=0.10 M NaClO{sub 4}. The thermodynamic data of complexation were determined by the temperature dependence of the stability constants and by calorimetry. The complexation is exothermic and becomes weaker with increase in temperature. The complexation strength of these ligands follows the order: DTPA {approx} HMDTPA > MS-325. Eu{sup 3+}/Cm{sup 3+} luminescence, EXAFS (Extended X-ray Absorption Fine Structure) and DFT (Density Functional Theory) calculations suggest that all three ligands are octadentate in the complex. In the complex, M(L){sup 2-} (L = DTPA, MS-325 and HMDTPA). The M{sup 3+} binds via five carboxylates oxygen atoms, three nitrogen atoms, and the complex contains one water of hydration. (orig.)

  10. Crystal structure of the potassium-importing KdpFABC membrane complex

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Ching-Shin; Pedersen, Bjørn Panyella; Stokes, David L.

    2017-06-21

    Cellular potassium import systems play a fundamental role in osmoregulation, pH homeostasis and membrane potential in all domains of life. In bacteria, the kdp operon encodes a four-subunit potassium pump that maintains intracellular homeostasis, cell shape and turgor under conditions in which potassium is limiting1. This membrane complex, called KdpFABC, has one channel-like subunit (KdpA) belonging to the superfamily of potassium transporters and another pump-like subunit (KdpB) belonging to the superfamily of P-type ATPases. Although there is considerable structural and functional information about members of both superfamilies, the mechanism by which uphill potassium transport through KdpA is coupled with ATP hydrolysis by KdpB remains poorly understood. Here we report the 2.9 Å X-ray structure of the complete Escherichia coli KdpFABC complex with a potassium ion within the selectivity filter of KdpA and a water molecule at a canonical cation site in the transmembrane domain of KdpB. The structure also reveals two structural elements that appear to mediate the coupling between these two subunits. Specifically, a protein-embedded tunnel runs between these potassium and water sites and a helix controlling the cytoplasmic gate of KdpA is linked to the phosphorylation domain of KdpB. On the basis of these observations, we propose a mechanism that repurposes protein channel architecture for active transport across biomembranes.

  11. Structure of octaheme cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens in a complex with phosphate

    Energy Technology Data Exchange (ETDEWEB)

    Trofimov, A. A.; Polyakov, K. M., E-mail: kostya@eimb.relarn.ru [Russian Academy of Sciences, Engelhardt Institute of Molecular Biology (Russian Federation); Boiko, K. M.; Filimonenkov, A. A. [Russian Academy of Sciences, Bach Institute of Biochemistry (Russian Federation); Dorovatovskii, P. V. [Kurchatov Center for Synchrotron Radiation and Nanotechnology (Russian Federation); Tikhonova, T. V.; Popov, V. O. [Russian Academy of Sciences, Bach Institute of Biochemistry (Russian Federation); Koval' chuk, M. V. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2010-01-15

    Octaheme cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens (TvNiR) catalyzes the reduction of nitrite and hydroxylamine to ammonia. The structures of the free enzyme and of the enzyme in complexes with the substrate (nitrite ion) and the inhibitor (azide ion) have been solved previously. In this study we report the structures of the oxidized complex of TvNiR with phosphate and of this complex reduced by europium(II) chloride (1.8- and 2.0-A resolution, the R factors are 15.9 and 16.7%, respectively) and the structure of the enzyme in the complex with cyanide (1.76-A resolution, the R factor is 16.5%), which was prepared by soaking a crystal of the oxidized phosphate complex of TvNiR. In the active site of the enzyme, the phosphate ion binds to the iron ion of the catalytic heme and to the side chains of the catalytic residues Arg131, Tyr303, and His361. The cyanide ion is coordinated to the heme-iron ion and is hydrogen bonded to the residue His361. In the structure of reduced TvNiR, the phosphate ion is bound in the same manner as in the structure of oxidized TvNiR, and the nine{sub c}oordinated europium ion is located on the surface of one of the crystallographically independent monomers of the enzyme.

  12. Structure of octaheme cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens in a complex with phosphate

    International Nuclear Information System (INIS)

    Trofimov, A. A.; Polyakov, K. M.; Boiko, K. M.; Filimonenkov, A. A.; Dorovatovskii, P. V.; Tikhonova, T. V.; Popov, V. O.; Koval'chuk, M. V.

    2010-01-01

    Octaheme cytochrome c nitrite reductase from Thioalkalivibrio nitratireducens (TvNiR) catalyzes the reduction of nitrite and hydroxylamine to ammonia. The structures of the free enzyme and of the enzyme in complexes with the substrate (nitrite ion) and the inhibitor (azide ion) have been solved previously. In this study we report the structures of the oxidized complex of TvNiR with phosphate and of this complex reduced by europium(II) chloride (1.8- and 2.0-A resolution, the R factors are 15.9 and 16.7%, respectively) and the structure of the enzyme in the complex with cyanide (1.76-A resolution, the R factor is 16.5%), which was prepared by soaking a crystal of the oxidized phosphate complex of TvNiR. In the active site of the enzyme, the phosphate ion binds to the iron ion of the catalytic heme and to the side chains of the catalytic residues Arg131, Tyr303, and His361. The cyanide ion is coordinated to the heme-iron ion and is hydrogen bonded to the residue His361. In the structure of reduced TvNiR, the phosphate ion is bound in the same manner as in the structure of oxidized TvNiR, and the nine c oordinated europium ion is located on the surface of one of the crystallographically independent monomers of the enzyme.

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

    Science.gov (United States)

    Smith, John A.

    2013-01-01

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

  14. Structure and spectroscopy of uranyl salicylaldiminate complexes

    Energy Technology Data Exchange (ETDEWEB)

    Tamasi, A.L.; Barnes, C.L.; Walensky, J.R. [Missouri Univ., Columbia, MO (United States). Dept. of Chemistry

    2013-07-01

    The synthesis of uranyl complexes coordinated to tridentate, monoanionic salicylaldiminate (Schiff base) ligands was achieved by the reaction of UO{sub 2}Cl{sub 2}(THF){sub 3}, 1, with one equivalent of the corresponding sodium salicylaldiminate salts affording [(C{sub 9}H{sub 6}N)N=C(H)C{sub 6}H{sub 2}'Bu{sub 2}O]UO{sub 2}Cl(THF), 2, [(NC{sub 5}H{sub 4})N=C(H)C{sub 6}H{sub 2}'Bu{sub 2}O]UO{sub 2}Cl(THF), 3, and [(C{sub 6}H{sub 4}SCH{sub 3})N=C(H)C{sub 6}H{sub 2}'Bu{sub 2}O]UO{sub 2}Cl(THF), 4. These are uncommon examples of uranyl complexes with a monoanionic ancillary ligand to stabilize the coordination sphere and one chloride ligand. Compounds 2-4 have been characterized by {sup 1}H and {sup 13}C NMR spectroscopy as well as IR and UVVis spectroscopy and their structures determined by X-ray crystallography. (orig.)

  15. Crystal Structure of a CRISPR RNA-guided Surveillance Complex Bound to a ssDNA Target

    Energy Technology Data Exchange (ETDEWEB)

    Mulepati, Sabin [Johns Hopkins Univ., Baltimore, MD (United States); Heroux, Annie; Bailey, Scott [Johns Hopkins Univ., Baltimore, MD (United States)

    2014-09-19

    In prokaryotes, RNA derived from type I and type III CRISPR loci direct large ribonucleoprotein complexes to destroy invading bacteriophage and plasmids. In Escherichia coli, this 405-kilodalton complex is called Cascade. We report the crystal structure of Cascade bound to a single-stranded DNA (ssDNA) target at a resolution of 3.03 angstroms. The structure reveals that the CRISPR RNA and target strands do not form a double helix but instead adopt an underwound ribbon-like structure. This noncanonical structure is facilitated by rotation of every sixth nucleotide out of the RNA-DNA hybrid and is stabilized by the highly interlocked organization of protein subunits. These studies provide insight into both the assembly and the activity of this complex and suggest a mechanism to enforce fidelity of target binding.

  16. Complex modes and frequencies in damped structural vibrations

    DEFF Research Database (Denmark)

    Krenk, Steen

    2004-01-01

    It is demonstrated that the state space formulation of the equation of motion of damped structural elements like cables and beams leads to a symmetric eigenvalue problem if the stiffness and damping operators are self-adjoint, and that this is typically the case in the absence of gyroscopic forces....... The corresponding theory of complex modal analysis of continuous systems is developed and illustrated in relation to optimal damping and impulse response of cables and beams with discrete dampers....

  17. The local structure of U(VI)-ferri-hydrite sorption complexes revisited: EXAFS spectroscopy and Monte-Carlo simulations

    International Nuclear Information System (INIS)

    Rossberg, A.; Ulrich, K.U.; Scheinost, A.C.

    2005-01-01

    Full text of publication follows: EXAFS analysis of actinyl sorption complexes is a complicated task due to the presence of overlapping shells, structural disorder and the presence of multiple scattering paths due to the specific actinyl structure. Hence often controversial interpretations arise from conventional shell fitting. A typical example is the proposed formation of ternary uranyl carbonato surface complexes on ferri-hydrite, where a peak at ∼2.4 Angstrom in the Fourier transform is explained by backscattering carbon atoms at 2.86-2.94 Angstrom. While such ternary carbonate complexes have been confirmed by complementary techniques like FTIR and electrophoretic mobility measurements, the EXAFS peak shows even up in those uranyl ferri-hydrite systems, where great care has been taken to keep the system carbonate-free, rendering an EXAFS fit with carbon meaningless. To overcome this common problem of EXAFS shell fitting, we developed a new analysis approach based on Monte-Carlo simulations coupled to theoretical EXAFS modeling using FEFF. Here, the position of the uranyl atom is first refined in relation to a given ferri-hydrite surface structure. In a second step, the whole complex structure is refined to allow for e.g. surface relaxation effects. Using this approach, a match to the experimental EXAFS spectra of U(VI) ferri-hydrite complexes without carbonate could be achieved. The local structure indicates a mononuclear bidentate (edge-sharing) surface complex, which was identified for the first time by EXAFS spectroscopy. Further fits were performed to elucidate the influence of carbonate and other anions on the structure of the surface complex. The results demonstrate the potential of the Monte-Carlo approach for determining the structure of actinyl surface complexes. (authors)

  18. Study on optimum aseismic design of complex structure system focusing on damping effect

    International Nuclear Information System (INIS)

    Takahashi, Yoshitaka; Suzuki, Kohei

    1995-01-01

    Optimum design technique for the purpose of aseismic design of complex plant structures such as piping and boiler structures is proposed. Particular attention is focused on the evaluation of the optimum damping and stiffness of the structures and components. Pseudo least square algorithm is introduced to determine the optimum design parameters. Under the requirement of certain allowable maximum response to a given earthquake excitation, optimum stiffness and damping values of the structure can be simultaneously calculated by this proposed method. The applicability of the method is demonstrated through three structural models; (1) linear multi-storied building model in which stiffness and damping constant of each floor are optimized; (2) nonlinear multi-storied building model having the isolated floor in which hysteretic energy absorber of the isolator is optimized; (3) combined boiler-supporting structure model connected by the inelastic seismic ties with each other is optimized. In this model, optimum values of damping characteristic of the seismic ties are evaluated. This work is particularly important for the aseismic design of complex plant structures like integrated boiler-supporting structure in thermal power plant and piping-containment vessel structure in nuclear power plant

  19. Structure of high and low shear-stress events in a turbulent boundary layer

    Science.gov (United States)

    Gomit, G.; de Kat, R.; Ganapathisubramani, B.

    2018-01-01

    Simultaneous particle image velocimetry (PIV) and wall-shear-stress sensor measurements were performed to study structures associated with shear-stress events in a flat plate turbulent boundary layer at a Reynolds number Reτ≈4000 . The PIV field of view covers 8 δ (where δ is the boundary layer thickness) along the streamwise direction and captures the entire boundary layer in the wall-normal direction. Simultaneously, wall-shear-stress measurements that capture the large-scale fluctuations were taken using a spanwise array of hot-film skin-friction sensors (spanning 2 δ ). Based on this combination of measurements, the organization of the conditional wall-normal and streamwise velocity fluctuations (u and v ) and of the Reynolds shear stress (-u v ) can be extracted. Conditional averages of the velocity field are computed by dividing the histogram of the large-scale wall-shear-stress fluctuations into four quartiles, each containing 25% of the occurrences. The conditional events corresponding to the extreme quartiles of the histogram (positive and negative) predominantly contribute to a change of velocity profile associated with the large structures and in the modulation of the small scales. A detailed examination of the Reynolds shear-stress contribution related to each of the four quartiles shows that the flow above a low wall-shear-stress event carries a larger amount of Reynolds shear stress than the other quartiles. The contribution of the small and large scales to this observation is discussed based on a scale decomposition of the velocity field.

  20. Treatment of external events in the linked event tree methodology NPP Goesgen - Daeniken example

    International Nuclear Information System (INIS)

    Kozlik, Thomas

    2014-01-01

    The NPP Goesgen-Daeniken uses a combined level 1 / level 2 PSA model for its event analyses. The model uses a linked event tree approach, using the software RISKMAN R . Each initiating event passes through a modularized event tree structure, consisting of external events pre-trees, alignment and support systems trees and front-line and containment response trees. This paper explains the structure of the linked event trees. Switches are used to bypass certain trees for specific initiating events. The screening process applied to possible external events is explained. The final scope of considered natural external events in the Goesgen PSA consists of earthquakes, seasonal events causing cooling water intake plugging or external floods. The structure of the natural external events pre-trees is explained. The treatment of external floods is explained in more detail. Floods at the Goesgen site are caused by extreme river flows into the old branch of the Aare river. A new model has been developed to analyse the probabilistic flood hazard using a bivariate distribution (water level and flood duration). Analysing the statistical data, the time trend had to be considered. The Goesgen PSA models 7 external flood initiating events, considering different water levels and durations at the flooded plant site. The building fragilities were developed in terms of resistance times. The RISKMAN R external flood pre-tree consists of top events for operator actions and failure of the building functions, which leads to the functional failure of equipment located at the lower elevation of the building. (author)

  1. Structural studies of f-element complexes with soft donor extractants

    International Nuclear Information System (INIS)

    Jensen, Mark P.; Bond, Andrew H.; Nash, Kenneth L.

    2000-01-01

    To better understand the unique features and structural implications of An-soft donor interactions, we used solvent extraction, extended x-ray absorption fine structure (Exafs), and optical spectroscopy to study both the lanthanide and actinide complexes of a series of dialkylphosphinic acid extractants, bis(2,4,4-trimethylpentyl)phosphinic acid, bis(2,4,4-trimethylpentyl)monothiophosphinic acid, and bis(2,4,4- trimethylpentyl)dithiophosphinic acid, which are the primary components of the commercial extractants Cyanex 272, Cyanex 302, and Cyanex 301

  2. Identification of Protein Complexes Using Weighted PageRank-Nibble Algorithm and Core-Attachment Structure.

    Science.gov (United States)

    Peng, Wei; Wang, Jianxin; Zhao, Bihai; Wang, Lusheng

    2015-01-01

    Protein complexes play a significant role in understanding the underlying mechanism of most cellular functions. Recently, many researchers have explored computational methods to identify protein complexes from protein-protein interaction (PPI) networks. One group of researchers focus on detecting local dense subgraphs which correspond to protein complexes by considering local neighbors. The drawback of this kind of approach is that the global information of the networks is ignored. Some methods such as Markov Clustering algorithm (MCL), PageRank-Nibble are proposed to find protein complexes based on random walk technique which can exploit the global structure of networks. However, these methods ignore the inherent core-attachment structure of protein complexes and treat adjacent node equally. In this paper, we design a weighted PageRank-Nibble algorithm which assigns each adjacent node with different probability, and propose a novel method named WPNCA to detect protein complex from PPI networks by using weighted PageRank-Nibble algorithm and core-attachment structure. Firstly, WPNCA partitions the PPI networks into multiple dense clusters by using weighted PageRank-Nibble algorithm. Then the cores of these clusters are detected and the rest of proteins in the clusters will be selected as attachments to form the final predicted protein complexes. The experiments on yeast data show that WPNCA outperforms the existing methods in terms of both accuracy and p-value. The software for WPNCA is available at "http://netlab.csu.edu.cn/bioinfomatics/weipeng/WPNCA/download.html".

  3. Warm-season severe wind events in Germany

    Science.gov (United States)

    Gatzen, Christoph

    2013-04-01

    A 15-year data set of wind measurements was analyzed with regard to warm season severe wind gusts in Germany. For April to September of the years 1997 to 2011, 1035 wind measurements of 26 m/s or greater were found. These wind reports were associated with 268 wind events. In total, 252 convective wind events contributed to 837 (81%) of the wind reports, 16 non-convective synoptic-scale wind events contributed to 198 reports (19%). Severe wind events were found with synoptic situations characterized by rather strong mid-level flow and advancing mid-level troughs. Severe convective wind events were analyzed using radar images and classified with respect to the observed radar structure. The most important convective mode was squall lines that were associated with one third of all severe wind gusts, followed by groups, bow echo complexes, and bow echoes. Supercells and cells were not associated with many wind reports. The low contribution of isolated cells indicates that rather large-scale forcing by synoptic-scale features like fronts is important for German severe wind events. Bow echoes were found to be present for 58% of all wind reports. The movement speed of bow echoes indicated a large variation with a maximum speed of 33 m/s. Extreme wind events as well as events with more than 15 wind reports were found to be related to higher movement speeds. Concentrating on the most intense events, derechos seem to be very important to the warm season wind threat in Germany. Convective events with a path length of more than 400 km contributed to 36% of all warm-season wind gusts in this data set. Furthermore, eight of nine extreme gusts exceeding 40 m/s were recorded with derecho events.

  4. Optical Absorption, Stability and Structure of NpO2+ Complexes with Dicarboxylic Acids

    International Nuclear Information System (INIS)

    Guoxin Tian; Linfeng Rao

    2006-01-01

    Complexation of NpO2+ with oxalic acid (OX),2,2'-oxydiacetic acid (ODA), 2,2'-iminodiacetic acid (IDA) and 2,2'-thiodiacetic acid (TDA), has been studied using spectrophotometry in1 M NaClO4. Both the position and the intensity of the absorption band of NpO2+ at 980 nm are affected by the formation of NpO2+/dicarboxylate complexes, providing useful information on the complexation strength, the coordination mode and the structure of the complexes

  5. Implementation of structure-mapping inference by event-file binding and action planning: a model of tool-improvisation analogies.

    Science.gov (United States)

    Fields, Chris

    2011-03-01

    Structure-mapping inferences are generally regarded as dependent upon relational concepts that are understood and expressible in language by subjects capable of analogical reasoning. However, tool-improvisation inferences are executed by members of a variety of non-human primate and other species. Tool improvisation requires correctly inferring the motion and force-transfer affordances of an object; hence tool improvisation requires structure mapping driven by relational properties. Observational and experimental evidence can be interpreted to indicate that structure-mapping analogies in tool improvisation are implemented by multi-step manipulation of event files by binding and action-planning mechanisms that act in a language-independent manner. A functional model of language-independent event-file manipulations that implement structure mapping in the tool-improvisation domain is developed. This model provides a mechanism by which motion and force representations commonly employed in tool-improvisation structure mappings may be sufficiently reinforced to be available to inwardly directed attention and hence conceptualization. Predictions and potential experimental tests of this model are outlined.

  6. Structural Characterization of a Thrombin-Aptamer Complex by High Resolution Native Top-Down Mass Spectrometry

    Science.gov (United States)

    Zhang, Jiang; Loo, Rachel R. Ogorzalek; Loo, Joseph A.

    2017-09-01

    Native mass spectrometry (MS) with electrospray ionization (ESI) has evolved as an invaluable tool for the characterization of intact native proteins and non-covalently bound protein complexes. Here we report the structural characterization by high resolution native top-down MS of human thrombin and its complex with the Bock thrombin binding aptamer (TBA), a 15-nucleotide DNA with high specificity and affinity for thrombin. Accurate mass measurements revealed that the predominant form of native human α-thrombin contains a glycosylation mass of 2205 Da, corresponding to a sialylated symmetric biantennary oligosaccharide structure without fucosylation. Native MS showed that thrombin and TBA predominantly form a 1:1 complex under near physiological conditions (pH 6.8, 200 mM NH4OAc), but the binding stoichiometry is influenced by the solution ionic strength. In 20 mM ammonium acetate solution, up to two TBAs were bound to thrombin, whereas increasing the solution ionic strength destabilized the thrombin-TBA complex and 1 M NH4OAc nearly completely dissociated the complex. This observation is consistent with the mediation of thrombin-aptamer binding through electrostatic interactions and it is further consistent with the human thrombin structure that contains two anion binding sites on the surface. Electron capture dissociation (ECD) top-down MS of the thrombin-TBA complex performed with a high resolution 15 Tesla Fourier transform ion cyclotron resonance (FTICR) mass spectrometer showed the primary binding site to be at exosite I located near the N-terminal sequence of the heavy chain, consistent with crystallographic data. High resolution native top-down MS is complementary to traditional structural biology methods for structurally characterizing native proteins and protein-DNA complexes. [Figure not available: see fulltext.

  7. Complex Network Structure Influences Processing in Long-Term and Short-Term Memory

    Science.gov (United States)

    Vitevitch, Michael S.; Chan, Kit Ying; Roodenrys, Steven

    2012-01-01

    Complex networks describe how entities in systems interact; the structure of such networks is argued to influence processing. One measure of network structure, clustering coefficient, C, measures the extent to which neighbors of a node are also neighbors of each other. Previous psycholinguistic experiments found that the C of phonological…

  8. The structural basis of Arf effector specificity: the crystal structure of ARF6 in a complex with JIP4.

    Science.gov (United States)

    Isabet, Tatiana; Montagnac, Guillaume; Regazzoni, Karine; Raynal, Bertrand; El Khadali, Fatima; England, Patrick; Franco, Michel; Chavrier, Philippe; Houdusse, Anne; Ménétrey, Julie

    2009-09-16

    The JNK-interacting proteins, JIP3 and JIP4, are specific effectors of the small GTP-binding protein ARF6. The interaction of ARF6-GTP with the second leucine zipper (LZII) domains of JIP3/JIP4 regulates the binding of JIPs to kinesin-1 and dynactin. Here, we report the crystal structure of ARF6-GTP bound to the JIP4-LZII at 1.9 A resolution. The complex is a heterotetramer with dyad symmetry arranged in an ARF6-(JIP4)(2)-ARF6 configuration. Comparison of the ARF6-JIP4 interface with the equivalent region of ARF1 shows the structural basis of JIP4's specificity for ARF6. Using site-directed mutagenesis and surface plasmon resonance, we further show that non-conserved residues at the switch region borders are the key structural determinants of JIP4 specificity. A structure-derived model of the association of the ARF6-JIP3/JIP4 complex with membranes shows that the JIP4-LZII coiled-coil should lie along the membrane to prevent steric hindrances, resulting in only one ARF6 molecule bound. Such a heterotrimeric complex gives insights to better understand the ARF6-mediated motor switch regulatory function.

  9. Patterns of precipitation and soil moisture extremes in Texas, US: A complex network analysis

    Science.gov (United States)

    Sun, Alexander Y.; Xia, Youlong; Caldwell, Todd G.; Hao, Zengchao

    2018-02-01

    Understanding of the spatial and temporal dynamics of extreme precipitation not only improves prediction skills, but also helps to prioritize hazard mitigation efforts. This study seeks to enhance the understanding of spatiotemporal covariation patterns embedded in precipitation (P) and soil moisture (SM) by using an event-based, complex-network-theoretic approach. Events concurrences are quantified using a nonparametric event synchronization measure, and spatial patterns of hydroclimate variables are analyzed by using several network measures and a community detection algorithm. SM-P coupling is examined using a directional event coincidence analysis measure that takes the order of event occurrences into account. The complex network approach is demonstrated for Texas, US, a region possessing a rich set of hydroclimate features and is frequented by catastrophic flooding. Gridded daily observed P data and simulated SM data are used to create complex networks of P and SM extremes. The uncovered high degree centrality regions and community structures are qualitatively in agreement with the overall existing knowledge of hydroclimate extremes in the study region. Our analyses provide new visual insights on the propagation, connectivity, and synchronicity of P extremes, as well as the SM-P coupling, in this flood-prone region, and can be readily used as a basis for event-driven predictive analytics for other regions.

  10. Experimental and theoretical evidence for the chaotic dynamics of complex structures

    International Nuclear Information System (INIS)

    Agop, M; Dimitriu, D G; Poll, E; Niculescu, O; Radu, V

    2013-01-01

    This paper presents the experimental results on the formation, dynamics and evolution towards chaos of complex space charge structures that emerge in front of a positively biased electrode immersed in a quiescent plasma. In certain experimental conditions, we managed to obtain the so-called multiple double layers (MDLs) with non-concentric configuration. Our experiments show that the interactions between each MDL's constituent entities are held responsible for the complex dynamics and eventually for its transition to chaos through cascades of spatio-temporal sub-harmonic bifurcations. Further, we build a theoretical model based on the fractal approximation (scale relativity theory) in order to reproduce the experimental results (plasma self-structuring and scenario of evolution to chaos). Comparing the experimental results with the theoretical ones, we observe a good correlation between them. (paper)

  11. Words analysis of online Chinese news headlines about trending events: a complex network perspective.

    Science.gov (United States)

    Li, Huajiao; Fang, Wei; An, Haizhong; Huang, Xuan

    2015-01-01

    Because the volume of information available online is growing at breakneck speed, keeping up with meaning and information communicated by the media and netizens is a new challenge both for scholars and for companies who must address public relations crises. Most current theories and tools are directed at identifying one website or one piece of online news and do not attempt to develop a rapid understanding of all websites and all news covering one topic. This paper represents an effort to integrate statistics, word segmentation, complex networks and visualization to analyze headlines' keywords and words relationships in online Chinese news using two samples: the 2011 Bohai Bay oil spill and the 2010 Gulf of Mexico oil spill. We gathered all the news headlines concerning the two trending events in the search results from Baidu, the most popular Chinese search engine. We used Simple Chinese Word Segmentation to segment all the headlines into words and then took words as nodes and considered adjacent relations as edges to construct word networks both using the whole sample and at the monthly level. Finally, we develop an integrated mechanism to analyze the features of words' networks based on news headlines that can account for all the keywords in the news about a particular event and therefore track the evolution of news deeply and rapidly.

  12. Words analysis of online Chinese news headlines about trending events: a complex network perspective.

    Directory of Open Access Journals (Sweden)

    Huajiao Li

    Full Text Available Because the volume of information available online is growing at breakneck speed, keeping up with meaning and information communicated by the media and netizens is a new challenge both for scholars and for companies who must address public relations crises. Most current theories and tools are directed at identifying one website or one piece of online news and do not attempt to develop a rapid understanding of all websites and all news covering one topic. This paper represents an effort to integrate statistics, word segmentation, complex networks and visualization to analyze headlines' keywords and words relationships in online Chinese news using two samples: the 2011 Bohai Bay oil spill and the 2010 Gulf of Mexico oil spill. We gathered all the news headlines concerning the two trending events in the search results from Baidu, the most popular Chinese search engine. We used Simple Chinese Word Segmentation to segment all the headlines into words and then took words as nodes and considered adjacent relations as edges to construct word networks both using the whole sample and at the monthly level. Finally, we develop an integrated mechanism to analyze the features of words' networks based on news headlines that can account for all the keywords in the news about a particular event and therefore track the evolution of news deeply and rapidly.

  13. Event- and Time-Driven Techniques Using Parallel CPU-GPU Co-processing for Spiking Neural Networks.

    Science.gov (United States)

    Naveros, Francisco; Garrido, Jesus A; Carrillo, Richard R; Ros, Eduardo; Luque, Niceto R

    2017-01-01

    Modeling and simulating the neural structures which make up our central neural system is instrumental for deciphering the computational neural cues beneath. Higher levels of biological plausibility usually impose higher levels of complexity in mathematical modeling, from neural to behavioral levels. This paper focuses on overcoming the simulation problems (accuracy and performance) derived from using higher levels of mathematical complexity at a neural level. This study proposes different techniques for simulating neural models that hold incremental levels of mathematical complexity: leaky integrate-and-fire (LIF), adaptive exponential integrate-and-fire (AdEx), and Hodgkin-Huxley (HH) neural models (ranged from low to high neural complexity). The studied techniques are classified into two main families depending on how the neural-model dynamic evaluation is computed: the event-driven or the time-driven families. Whilst event-driven techniques pre-compile and store the neural dynamics within look-up tables, time-driven techniques compute the neural dynamics iteratively during the simulation time. We propose two modifications for the event-driven family: a look-up table recombination to better cope with the incremental neural complexity together with a better handling of the synchronous input activity. Regarding the time-driven family, we propose a modification in computing the neural dynamics: the bi-fixed-step integration method. This method automatically adjusts the simulation step size to better cope with the stiffness of the neural model dynamics running in CPU platforms. One version of this method is also implemented for hybrid CPU-GPU platforms. Finally, we analyze how the performance and accuracy of these modifications evolve with increasing levels of neural complexity. We also demonstrate how the proposed modifications which constitute the main contribution of this study systematically outperform the traditional event- and time-driven techniques under

  14. Contaminant Organic Complexes: Their Structure and Energetics in Surface Decontamination Processes

    International Nuclear Information System (INIS)

    Satish C. B. Myneni

    2005-01-01

    Siderophores are biological macromolecules (400-2000 Da) released by bacteria in iron limiting situations to sequester Fe from iron oxyhydroxides and silicates in the natural environment. These molecules contain hydroxamate and phenolate functional groups, and exhibit very high affinity for Fe 3+ . While several studies were conducted to understand the behavior of siderophores and their application to the metal sequestration and mineral dissolution, only a few of them have examined the molecular structure of siderophores and their interactions with metals and mineral surfaces in aqueous solutions. Improved understanding of the chemical state of different functional moieties in siderophores can assist in the application of these biological molecules in actinide separation, sequestration and decontamination processes. The focus of our research group is to evaluate the (a) functional group chemistry of selected siderophores and their metal complexes in aqueous solutions, and (b) the nature of siderophore interactions at the mineral-water interfaces. We selected desferrioxamine B (desB), a hydroxamate siderophore, and its small structural analogue, acetohydroxamic acid (aHa), for this investigation. We examined the functional group chemistry of these molecules as a function of pH, and their complexation with aqueous and solid phase Fe(III). For solid phase Fe, we synthesized all naturally occurring Fe(III)-oxyhydroxides (goethite, lepidocrocite, akaganeite, feroxyhite) and hematite. We also synthesized Fe-oxides (goethite and hematite) of different sizes to evaluate the influence of particle size on mineral dissolution kinetics. We used a series of molecular techniques to explore the functional group chemistry of these molecules and their complexes. Infrared spectroscopy is used to specifically identify the variations in oxime group as a function of pH and Fe(III) complexation. Resonance Raman spectroscopy was used to evaluate the nature of hydroxamate binding in the

  15. Structure, complexity and cooperation in parallel external chat interactions

    DEFF Research Database (Denmark)

    Grønning, Anette

    2012-01-01

    This article examines structure, complexity and cooperation in external chat interactions at the workplace in which one of the participants is taking part in multiple parallel conversations. The investigation is based on an analysis of nine chat interactions in a work-related context, with partic......This article examines structure, complexity and cooperation in external chat interactions at the workplace in which one of the participants is taking part in multiple parallel conversations. The investigation is based on an analysis of nine chat interactions in a work-related context...... focus is on “turn-taking organisation as the fundamental and generic aspect of interaction organisation” (Drew & Heritage, 1992, p. 25), including the use of turn-taking rules, adjacency pairs, and the importance of pauses. Even though the employee and the union members do not know one another...... and cannot see, hear, or touch one another, it is possible to detect an informal, pleasant tone in their interactions. This challenges the basically asymmetrical relationship between employee and customer, and one can sense a further level of asymmetry. In terms of medium, chat interactions exist via various...

  16. Synthesis, structure and luminescence properties of lanthanide complex with a new tetrapodal ligand featuring salicylamide arms

    International Nuclear Information System (INIS)

    Song Xueqin; Wen Xiaoguang; Liu Weisheng; Wang Daqi

    2010-01-01

    A new tetrapodal ligand 1,1,1-tetrakis{[(2'-(2-furfurylaminoformyl))phenoxyl]methyl}methane (L) has been prepared and their coordination chemistry with Ln III ions has been investigated. The structure of {[Ln 4 L 3 (NO 3 ) 12 ].H 2 O} ∞ (Ln=Nd, Eu)] shows the binodal 4,3-connected three-dimensional interpenetration coordination polymers with topology of a (8 6 ) 3 (8 3 ) 4 notation. [DyL(NO 3 ) 3 (H 2 O) 2 ].0.5CH 3 OH and [ErL(NO 3 ) 3 (H 2 O) (CH 3 OH)].CH 3 COCH 3 is a 1:1 mononuclear complex with interesting supramolecular features. The structure of [NdL(H 2 O) 6 ].3ClO 4 .3H 2 O is a 2:1 mononuclear complex which further self-assembled through hydrogen bond to form a three-dimensional supramolecular structures. The result presented here indicates that both subtle variation of the terminal group and counter anions can be applied in the modulation of the overall molecular structures of lanthanide complex of salicylamide derivatives due to the structure specialties of this type of ligand. The luminescence properties of the Eu III complex are also studied in detail. - Grapical Abstract: We present here a series of zero- to three-dimensional lanthanide coordination structures and luminescence properties of Eu(III) complex of a new tetrapodal ligand.

  17. ENGAGING STUDENTS THROUGH EVENT MARKETING: AN EXAMPLE OF UNIVERSITY ENTREPRENEURSHIP EVENT

    Directory of Open Access Journals (Sweden)

    Alev KOÇAK ALAN

    2017-12-01

    Full Text Available Despite the growing importance of event marketing, this study investigated the impact of entrepreneurship event on university students which was hosting by one of the leading university in Turkey. Three different assets of event image (event inventiveness, event appropriateness, event adequacy were proposed to influence students’ satisfaction and revisit intentions. Research conducted to 468 students which participate in the entrepreneurship event for two days. For the analyses structural equation modeling technique was used. It was found that (i the dimensions of event image (inventiveness, appropriateness, and adequacy have an impact on students’ satisfaction and (ii students’ satisfaction was a main driver of their revisit intention. Results, future researches and managerial implications were addressed.

  18. Nonlinear impacts of small-scale natural events on Nineteenth Century human decision-making

    Science.gov (United States)

    McCormack, S. M.; Schlichting, K. M.; Urbanova, T.; Allen, T. L.; Ruffing, C. M.; Hermans, C. M.

    2009-12-01

    Natural climatological events that occurred throughout the Nineteenth Century, such as floods, droughts and hurricanes had long-lived, far-reaching consequences on the human decision-making processes occurring in the northeast United States. These events impacted the hydrological cycle, both directly -though the building of various structures- and indirectly - through an increased understanding of science; and the changing relationship between humans and their environment. This paper examines these events and associated processes through: 1) identifying specific natural events throughout the time period, occurring globally, with initial conditions conducive to long-lived consequences; 2) examining the relationship between scientific enquiry, natural events and the proliferation of dams in the northeast landscape; and 3) the growth of public health concerns, awareness of bacteriology, and municipal water supply systems. Results of this research indicate that the relationship between knowledge systems, natural events and subsequent engineering or technological fixes is complex and highly dependent on initial conditions. It highlights the time period where humans became increasingly dependent on engineered solutions to environmental problems, many of which still hold fast in our contemporary landscape. It is relevant to natural, social and governance structures in place today. The principles behind the occurrence of the natural phenomena and subsequent research and design have not changed; and understanding key events or stages in the past is tantamount to making predictions for the future.

  19. Nitrido-technetium(V) complexes with amino acids: Preparation and X-ray crystal structure of the L-cysteinate ethyl ester technetium(V) complex

    International Nuclear Information System (INIS)

    Marchi, A.; Rossi, R.; Marvelli, L.; Bertolasi, V.

    1993-01-01

    Technetium-99m is the radionuclide of choice in diagnostic nuclear medicine due to its ideal photon energy of 140 keV and half-life of 6 h. Neutral, stable, and lipophilic technetium complexes with diamino dithiol ligands (DADT) have been widely studied as potential brain perfusion agents and a 99m Tc complex of N,N'-1,2-ethylenediylbis(L-cysteine diethyl ester) (L,L-ECD) has been proposed as a marker of regional cerebral blood flow. It crosses the blood brain barrier (BBB) and is retained in the brain owing to enzymatic hydrolysis of one ester group yielding to a more polar species. More recently, 99m Tc-cysteine complex has been evaluated in animal distribution studies for tumor diagnosis, but its chemical structure has not been determined. A large number of transition metal complexes with amino acids and peptides have been synthesized and structurally characterized to understand their interactions with proteins and antibodies, as well as biocatalytic processes, but only a limited number of rhenium and technetium compounds have been reported. Up to now, the only technetium complex to be characterized by X-ray analysis that contains amino acids as ligand is [TcO(L,L-ECD)]. The author's interest in the nitrido-technetium chemistry is due to the discovery of a new method for preparing radiopharmaceuticals containing the [ 99m Tc triple-bond N] 2+ core. In this communication the authors report the synthesis and characterization of nitrido-technetium complexes with L-cysteine ethyl ester (CYS-OEt), L-cysteine (CYS) and cysteamine (CSA) and the first X-ray crystal structure of a [TcN] 2+ -amino acid complex

  20. Theoretical study of the structure and reactivity of lanthanide and actinide based organometallic complexes; Etude theorique de la structure et de la reactivite de complexes organometalliques de lanthanides et d'actinides

    Energy Technology Data Exchange (ETDEWEB)

    Barros, N

    2007-06-15

    In this PhD thesis, lanthanide and actinide based organometallic complexes are studied using quantum chemistry methods. In a first part, the catalytic properties of organo-lanthanide compounds are evaluated by studying two types of reactions: the catalytic hydro-functionalization of olefins and the polymerisation of polar monomers. The reaction mechanisms are theoretically determined and validated, and the influence of possible secondary non productive reactions is envisaged. A second part focuses on uranium-based complexes. Firstly, the electronic structure of uranium metallocenes is analysed. An analogy with the uranyl compounds is proposed. In a second chapter, two isoelectronic complexes of uranium IV are studied. After validating the use of DFT methods for describing the electronic structure and the reactivity of these compounds, it is shown that their reactivity difference can be related to a different nature of chemical bonding in these complexes. (author)

  1. Structural characterization and antimicrobial activities of transition metal complexes of a hydrazone ligand

    Science.gov (United States)

    Bakale, Raghavendra P.; Naik, Ganesh N.; Machakanur, Shrinath S.; Mangannavar, Chandrashekhar V.; Muchchandi, Iranna S.; Gudasi, Kalagouda B.

    2018-02-01

    A hydrazone ligand has been synthesized by the condensation of 2-nitrobenzaldehyde and hydralazine, and its Co(II), Ni(II), Cu(II) and Zn(II) complexes have been reported. Structural characterization of the ligand and its metal complexes has been performed by various spectroscopic [IR, NMR, UV-Vis, Mass], thermal and other physicochemical methods. The structure of the ligand and its Ni(II) complex has been characterized by single crystal X-ray diffraction studies. All the synthesized compounds have been screened for in vitro antimicrobial activity. The antibacterial activity is tested against Gram-positive strains Enterococcus faecalis, Streptococcus mutans and Staphylococcus aureus and Gram-negative strains Escherichia coli, Pseudomonas aeruginosa and Klebsiella pneumoniae using ciprofloxacin as the reference standard. Antifungal activity is tested against Candida albicans, Aspergillus fumigatus and Aspergillus niger using ketoconazole as the reference standard. The minimum inhibitory concentration (MIC) was determined for test compounds as well as for reference standard. Ligand, Cu(II) and Zn(II) complexes have shown excellent activity against Candida albicans.

  2. Luminescent lanthanide complexes with 4-acetamidobenzoate: Synthesis, supramolecular assembly via hydrogen bonds, crystal structures and photoluminescence

    International Nuclear Information System (INIS)

    Yin Xia; Fan Jun; Wang Zhihong; Zheng Shengrun; Tan Jingbo; Zhang Weiguang

    2011-01-01

    Four new luminescent complexes, namely, [Eu(aba) 2 (NO 3 )(C 2 H 5 OH) 2 ] (1), [Eu(aba) 3 (H 2 O) 2 ].0.5 (4, 4'-bpy).2H 2 O (2), [Eu 2 (aba) 4 (2, 2'-bpy) 2 (NO 3 ) 2 ].4H 2 O (3) and [Tb 2 (aba) 4 (phen) 2 (NO 3 ) 2 ].2C 2 H 5 OH (4) were obtained by treating Ln(NO 3 ) 3 .6H 2 O and 4-acetamidobenzoic acid (Haba) with different coligands (4, 4'-bpy=4, 4'-bipyridine, 2, 2'-bpy=2, 2'-bipyridine, and phen=1, 10-phenanthroline). They exhibit 1D chains (1-2) and dimeric structures (3-4), respectively. This structural variation is mainly attributed to the change of coligands and various coordination modes of aba molecules. Moreover, the coordination units are further connected via hydrogen bonds to form 2D even 3D supramolecular networks. These complexes show characteristic emissions in the visible region at room temperature. In addition, thermal behaviors of four complexes have been investigated under air atmosphere. The relationship between the structures and physical properties has been discussed. - Graphical abstract: Structure variation of four complexes is attributed to the change of coligands and various coordination modes of aba molecules. Moreover, they show characteristic emissions in the visible region. Highlights: → Auxiliary ligands have played the crucial roles on the structures of the resulting complexes. → Isolated structure units are further assembled via H-bonds to form supramolecular networks. → These solid-state complexes exhibit strong, characteristic emissions in the visible region.

  3. Thermodynamic and structural properties in complexing media

    International Nuclear Information System (INIS)

    Di Giandomenico, M.V.

    2007-10-01

    Protactinium is experiencing a renewal of interest in the frame of long-term energy production. Modelling the behaviour of this element in the geosphere requires thermodynamic and structural data relevant to environmental conditions. Now deep clayey formation are considered for the disposal of radioactive waste and high values of natural sulphate contents have been determined in pore water in equilibrium with clay surface. Because of its tendency to polymerisation, hydrolysis and sorption on all solid supports, the equilibria constants relative to monomer species were determined at tracer scale (ca. 10 - 12 M) with 233 Pa. The complexation constants of Pa(V) and sulphate ions were calculated starting from a systematic study of the apparent distribution coefficient D in the system TTA/Toluene/H 2 O/Na 2 SO 4 /HClO 4 /NaClO 4 and as a function of ionic strength, temperature, free sulphate, protons and chelatant concentration. First of all, the interaction between free species H + , SO 4 - , Na + leads to the formation of HSO 4 - and NaSO 4 - , for which concentrations depend upon the related thermodynamic constants. For this purpose a computer code was developed in order to determine all free species concentration. This iterative code takes into account the influence of temperature and ionic strength (SIT modelling) on thermodynamic constants. The direct measure of Pa(V) in the organic and aqueous phase by g-spectrometry had conducted to estimate the apparent distribution coefficient D as function of free sulphate ions. Complexation constants have been determined after a mathematical treatment of D. The extrapolation of these constants at zero ionic strength have been realized by SIT modelling at different temperatures. Besides, enthalpy and entropy values were calculated. Parallelly, the structural study of Pa(V) was performed using 231 Pa. XANES and EXAFS spectra show unambiguously the absence of the trans di-oxo bond that characterizes the other early actinide

  4. New metal-organic complexes based on bis(tetrazole) ligands: Synthesis, structures and properties

    Science.gov (United States)

    Du, Ceng-Ceng; Fan, Jian-Zhong; Wang, Xin-Fang; Zhou, Sheng-Bin; Wang, Duo-Zhi

    2017-04-01

    In this paper, a series of new complexes, [Zn2(HL1)2(H2O)4]·H2O (1), [Co2(HL1)2]·TEA (2), [Co3(HL1)2(H2L1)2(H2O)4]n (3), [Cu(HL1)(H2O)2]n (4), {[Cu5(HL2)2(OH)4(ClO4)2]·4H2O}n (5) and [Cu2(L3)]n (6) were successfully prepared by utilizing three bis(tetrazole) ligands [bis-(1H-tetrazol-5-ylmethyl)-amine (H3L1), bis-(1H-tetrazol-5-ylethyl)-amine (H3L2) and 1,5-bis(5-tetrazolo)-3-thiapentane (H2L3)], all of which have been characterized by elemental analyses, FT-IR spectroscopy, powder X-ray diffraction (PXRD), thermogravimetric analyses as well as single-crystal X-ray diffraction analyses showing different dimensionalities (0D, 1D and 3D). Complexes 1 and 2 are 0D structures, 1 shows a dinuclear structure, 2 displays two crystallographically different mononuclear structures, 1 and 2 are further assembled to form 3D supramolecular framework and 2D supramolecular network by hydrogen-bonding interactions, respectively. Complexes 3, 4 and 5 are 1D structures, 3 features a mononuclear unit and a 1D chain, which are arranged into 3D supramolecular architecture by hydrogen-bonding interactions, 4 presents a zigzag chain, 5 shows an infinite chain structure constructed from pentanuclear Cu(II) subunits and ClO4- anions. Complex 6 exhibits a 3D coordination framework based on cyclic [Cu4(L3)2] dimmer subunits as nodes possessing an 8-connected network topology with the point symbol {424·64}. Further, semiconductor behaviors, the solid-state luminescent properties of the complexes 1-3 and 6 were measured and studied seriously at room temperature.

  5. The effect of structural complexity, prey density, and "predator-free space" on prey survivorship at created oyster reef mesocosms

    Science.gov (United States)

    Humphries, Austin T.; La Peyre, Megan K.; Decossas, Gary A.

    2011-01-01

    Interactions between predators and their prey are influenced by the habitat they occupy. Using created oyster (Crassostrea virginica) reef mesocosms, we conducted a series of laboratory experiments that created structure and manipulated complexity as well as prey density and “predator-free space” to examine the relationship between structural complexity and prey survivorship. Specifically, volume and spatial arrangement of oysters as well as prey density were manipulated, and the survivorship of prey (grass shrimp, Palaemonetes pugio) in the presence of a predator (wild red drum, Sciaenops ocellatus) was quantified. We found that the presence of structure increased prey survivorship, and that increasing complexity of this structure further increased survivorship, but only to a point. This agrees with the theory that structural complexity may influence predator-prey dynamics, but that a threshold exists with diminishing returns. These results held true even when prey density was scaled to structural complexity, or the amount of “predator-free space” was manipulated within our created reef mesocosms. The presence of structure and its complexity (oyster shell volume) were more important in facilitating prey survivorship than perceived refugia or density-dependent prey effects. A more accurate indicator of refugia might require “predator-free space” measures that also account for the available area within the structure itself (i.e., volume) and not just on the surface of a structure. Creating experiments that better mimic natural conditions and test a wider range of “predator-free space” are suggested to better understand the role of structural complexity in oyster reefs and other complex habitats.

  6. Structural system reliability calculation using a probabilistic fault tree analysis method

    Science.gov (United States)

    Torng, T. Y.; Wu, Y.-T.; Millwater, H. R.

    1992-01-01

    The development of a new probabilistic fault tree analysis (PFTA) method for calculating structural system reliability is summarized. The proposed PFTA procedure includes: developing a fault tree to represent the complex structural system, constructing an approximation function for each bottom event, determining a dominant sampling sequence for all bottom events, and calculating the system reliability using an adaptive importance sampling method. PFTA is suitable for complicated structural problems that require computer-intensive computer calculations. A computer program has been developed to implement the PFTA.

  7. The Model of Complex Structure of Quark

    Science.gov (United States)

    Liu, Rongwu

    2017-09-01

    In Quantum Chromodynamics, quark is known as a kind of point-like fundamental particle which carries mass, charge, color, and flavor, strong interaction takes place between quarks by means of exchanging intermediate particles-gluons. An important consequence of this theory is that, strong interaction is a kind of short-range force, and it has the features of ``asymptotic freedom'' and ``quark confinement''. In order to reveal the nature of strong interaction, the ``bag'' model of vacuum and the ``string'' model of string theory were proposed in the context of quantum mechanics, but neither of them can provide a clear interaction mechanism. This article formulates a new mechanism by proposing a model of complex structure of quark, it can be outlined as follows: (1) Quark (as well as electron, etc) is a kind of complex structure, it is composed of fundamental particle (fundamental matter mass and electricity) and fundamental volume field (fundamental matter flavor and color) which exists in the form of limited volume; fundamental particle lies in the center of fundamental volume field, forms the ``nucleus'' of quark. (2) As static electric force, the color field force between quarks has classical form, it is proportional to the square of the color quantity carried by each color field, and inversely proportional to the area of cross section of overlapping color fields which is along force direction, it has the properties of overlap, saturation, non-central, and constant. (3) Any volume field undergoes deformation when interacting with other volume field, the deformation force follows Hooke's law. (4) The phenomena of ``asymptotic freedom'' and ``quark confinement'' are the result of color field force and deformation force.

  8. Complex chemistry

    International Nuclear Information System (INIS)

    Kim, Bong Gon; Kim, Jae Sang; Kim, Jin Eun; Lee, Boo Yeon

    2006-06-01

    This book introduces complex chemistry with ten chapters, which include development of complex chemistry on history coordination theory and Warner's coordination theory and new development of complex chemistry, nomenclature on complex with conception and define, chemical formula on coordination compound, symbol of stereochemistry, stereo structure and isomerism, electron structure and bond theory on complex, structure of complex like NMR and XAFS, balance and reaction on solution, an organo-metallic chemistry, biology inorganic chemistry, material chemistry of complex, design of complex and calculation chemistry.

  9. Preliminary structural assessment of DEMO vacuum vessel against a vertical displacement event

    International Nuclear Information System (INIS)

    Mozzillo, Rocco; Tarallo, Andrea; Marzullo, Domenico; Bachmann, Christian; Di Gironimo, Giuseppe; Mazzone, Giuseppe

    2016-01-01

    Highlights: • The paper focuses on a preliminary structural analysis of the current concept design of DEMO vacuum vessel. • The Vacuum Vessel was checked against the VDE in combinations with the weight force of all components that the vessel shall bear. • Different configurations for the vacuum vessel supports are considered, showing that the best solution is VV supported at the lower port. • The analyses evaluated the “P damage” according to RCC-MRx code. - Abstract: This paper focuses on a preliminary structural analysis of the current concept design of DEMO vacuum vessel (VV). The VV structure is checked against a vertical load due to a Vertical Displacement Event in combination with the weight force of all components that the main vessel shall bear. Different configurations for the supports are considered. Results show that the greatest safety margins are reached when the tokamak is supported through the lower ports rather than the equatorial ports, though all analyzed configurations are compliant with RCC-MRx design rules.

  10. Preliminary structural assessment of DEMO vacuum vessel against a vertical displacement event

    Energy Technology Data Exchange (ETDEWEB)

    Mozzillo, Rocco, E-mail: rocco.mozzillo@unina.it [CREATE, University of Naples Federico II, DII, P.le Tecchio 80, 80125, Naples (Italy); Tarallo, Andrea; Marzullo, Domenico [CREATE, University of Naples Federico II, DII, P.le Tecchio 80, 80125, Naples (Italy); Bachmann, Christian [EUROfusion PMU, Boltzmannstraße 2, 85748 Garching (Germany); Di Gironimo, Giuseppe [CREATE, University of Naples Federico II, DII, P.le Tecchio 80, 80125, Naples (Italy); Mazzone, Giuseppe [Unità Tecnica Fusione - ENEA C.R. Frascati, Via E. Fermi 45, 00044 Frascati (Italy)

    2016-11-15

    Highlights: • The paper focuses on a preliminary structural analysis of the current concept design of DEMO vacuum vessel. • The Vacuum Vessel was checked against the VDE in combinations with the weight force of all components that the vessel shall bear. • Different configurations for the vacuum vessel supports are considered, showing that the best solution is VV supported at the lower port. • The analyses evaluated the “P damage” according to RCC-MRx code. - Abstract: This paper focuses on a preliminary structural analysis of the current concept design of DEMO vacuum vessel (VV). The VV structure is checked against a vertical load due to a Vertical Displacement Event in combination with the weight force of all components that the main vessel shall bear. Different configurations for the supports are considered. Results show that the greatest safety margins are reached when the tokamak is supported through the lower ports rather than the equatorial ports, though all analyzed configurations are compliant with RCC-MRx design rules.

  11. Applicability of LET to single events in microelectronic structures

    Science.gov (United States)

    Xapsos, Michael A.

    1992-12-01

    LET is often used as a single parameter to determine the energy deposited in a microelectronic structure by a single event. The accuracy of this assumption is examined for ranges of ion energies and volumes of silicon appropriate for modern microelectronics. It is shown to be accurate only under very restricted conditions. Significant differences arise because (1) LET is related to energy lost by the ion, not energy deposited in the volume; and (2) LET is an average value and does not account for statistical variations in energy deposition. Criteria are suggested for determining when factors other than LET should be considered, and new analytical approaches are presented to account for them. One implication of these results is that improvements can be made in space upset rate predictions by incorporating the new methods into currently used codes such as CREME and CRUP.

  12. Complex urbarchitectonic structures of Priština and Novi Pazar cities

    OpenAIRE

    Beganović Džemila

    2014-01-01

    Contemporary urban development has changed the traditional cities all over the world. In our region, the typical Balkan cities of oriental origin, structure and outlook were almost totally transformed in the second half of the 20th century. Modern movement brought new models of urban organization, different communication concepts and a variety of concepts of modern buildings. Among others, the idea of complex urbarchitectonic structures in urban tissue spre...

  13. Probing the chemistry, electronic structure and redox energetics in pentavalent organometallic actinide complexes

    Energy Technology Data Exchange (ETDEWEB)

    Graves, Christopher R [Los Alamos National Laboratory; Vaughn, Anthony E [Los Alamos National Laboratory; Morris, David E [Los Alamos National Laboratory; Kiplinger, Jaqueline L [Los Alamos National Laboratory

    2008-01-01

    Complexes of the early actinides (Th-Pu) have gained considerable prominence in organometallic chemistry as they have been shown to undergo chemistries not observed with their transition- or lanthanide metal counterparts. Further, while bonding in f-element complexes has historically been considered to be ionic, the issue of covalence remains a subject of debate in the area of actinide science, and studies aimed at elucidating key bonding interactions with 5f-orbitals continue to garner attention. Towards this end, our interests have focused on the role that metal oxidation state plays in the structure, reactivity and spectral properties of organouranium complexes. We report our progress in the synthesis of substituted U{sup V}-imido complexes using various routes: (1) Direct oxidation of U{sup IV}-imido complexes with copper(I) salts; (2) Salt metathesis with U{sup V}-imido halides; (3) Protonolysis and insertion of an U{sup V}-imido alkyl or aryl complex with H-N{double_bond}CPh{sub 2} or N{triple_bond}C-Ph, respectively, to form a U{sup V}-imido ketimide complex. Further, we report and compare the crystallographic, electrochemical, spectroscopic and magnetic characterization of the pentavalent uranium (C{sub 5}Me{sub 5}){sub 2}U({double_bond}N-Ar)(Y) series (Y = OTf, SPh, C{triple_bond}C-Ph, NPh{sub 2}, OPh, N{double_bond}CPh{sub 2}) to further interrogate the molecular, electronic, and magnetic structures of this new class of uranium complexes.

  14. Dispersal, mating events and fine-scale genetic structure in the lesser flat-headed bats.

    Science.gov (United States)

    Hua, Panyu; Zhang, Libiao; Guo, Tingting; Flanders, Jon; Zhang, Shuyi

    2013-01-01

    Population genetic structure has important consequences in evolutionary processes and conservation genetics in animals. Fine-scale population genetic structure depends on the pattern of landscape, the permanent movement of individuals, and the dispersal of their genes during temporary mating events. The lesser flat-headed bat (Tylonycteris pachypus) is a nonmigratory Asian bat species that roosts in small groups within the internodes of bamboo stems and the habitats are fragmented. Our previous parentage analyses revealed considerable extra-group mating in this species. To assess the spatial limits and sex-biased nature of gene flow in the same population, we used 20 microsatellite loci and mtDNA sequencing of the ND2 gene to quantify genetic structure among 54 groups of adult flat-headed bats, at nine localities in South China. AMOVA and F(ST) estimates revealed significant genetic differentiation among localities. Alternatively, the pairwise F(ST) values among roosting groups appeared to be related to the incidence of associated extra-group breeding, suggesting the impact of mating events on fine-scale genetic structure. Global spatial autocorrelation analyses showed positive genetic correlation for up to 3 km, indicating the role of fragmented habitat and the specialized social organization as a barrier in the movement of individuals among bamboo forests. The male-biased dispersal pattern resulted in weaker spatial genetic structure between localities among males than among females, and fine-scale analyses supported that relatedness levels within internodes were higher among females than among males. Finally, only females were more related to their same sex roost mates than to individuals from neighbouring roosts, suggestive of natal philopatry in females.

  15. Dispersal, mating events and fine-scale genetic structure in the lesser flat-headed bats.

    Directory of Open Access Journals (Sweden)

    Panyu Hua

    Full Text Available Population genetic structure has important consequences in evolutionary processes and conservation genetics in animals. Fine-scale population genetic structure depends on the pattern of landscape, the permanent movement of individuals, and the dispersal of their genes during temporary mating events. The lesser flat-headed bat (Tylonycteris pachypus is a nonmigratory Asian bat species that roosts in small groups within the internodes of bamboo stems and the habitats are fragmented. Our previous parentage analyses revealed considerable extra-group mating in this species. To assess the spatial limits and sex-biased nature of gene flow in the same population, we used 20 microsatellite loci and mtDNA sequencing of the ND2 gene to quantify genetic structure among 54 groups of adult flat-headed bats, at nine localities in South China. AMOVA and F(ST estimates revealed significant genetic differentiation among localities. Alternatively, the pairwise F(ST values among roosting groups appeared to be related to the incidence of associated extra-group breeding, suggesting the impact of mating events on fine-scale genetic structure. Global spatial autocorrelation analyses showed positive genetic correlation for up to 3 km, indicating the role of fragmented habitat and the specialized social organization as a barrier in the movement of individuals among bamboo forests. The male-biased dispersal pattern resulted in weaker spatial genetic structure between localities among males than among females, and fine-scale analyses supported that relatedness levels within internodes were higher among females than among males. Finally, only females were more related to their same sex roost mates than to individuals from neighbouring roosts, suggestive of natal philopatry in females.

  16. Dromion-like structures and stability analysis in the variable coefficients complex Ginzburg–Landau equation

    International Nuclear Information System (INIS)

    Wong, Pring; Pang, Li-Hui; Huang, Long-Gang; Li, Yan-Qing; Lei, Ming; Liu, Wen-Jun

    2015-01-01

    The study of the complex Ginzburg–Landau equation, which can describe the fiber laser system, is of significance for ultra-fast laser. In this paper, dromion-like structures for the complex Ginzburg–Landau equation are considered due to their abundant nonlinear dynamics. Via the modified Hirota method and simplified assumption, the analytic dromion-like solution is obtained. The partial asymmetry of structure is particularly discussed, which arises from asymmetry of nonlinear and dispersion terms. Furthermore, the stability of dromion-like structures is analyzed. Oscillation structure emerges to exhibit strong interference when the dispersion loss is perturbed. Through the appropriate modulation of modified exponent parameter, the oscillation structure is transformed into two dromion-like structures. It indicates that the dromion-like structure is unstable, and the coherence intensity is affected by the modified exponent parameter. Results in this paper may be useful in accounting for some nonlinear phenomena in fiber laser systems, and understanding the essential role of modified Hirota method

  17. Spectral investigation of a complex space charge structure in plasma

    International Nuclear Information System (INIS)

    Gurlui, S.; Dimitriu, D. G.; Ionita, C.; Schrittwieser, R. W.

    2009-01-01

    Complex space charge structures bordered by electrical double layers were spectrally investigated in argon plasma in the domain 400-1000 nm, identifying the lines corresponding to the transitions from different excited states of argon. The electron excitation temperature in the argon atoms was estimated from the spectral lines intensity ratio. (authors)

  18. Triangle network motifs predict complexes by complementing high-error interactomes with structural information

    Directory of Open Access Journals (Sweden)

    Labudde Dirk

    2009-06-01

    Full Text Available Abstract Background A lot of high-throughput studies produce protein-protein interaction networks (PPINs with many errors and missing information. Even for genome-wide approaches, there is often a low overlap between PPINs produced by different studies. Second-level neighbors separated by two protein-protein interactions (PPIs were previously used for predicting protein function and finding complexes in high-error PPINs. We retrieve second level neighbors in PPINs, and complement these with structural domain-domain interactions (SDDIs representing binding evidence on proteins, forming PPI-SDDI-PPI triangles. Results We find low overlap between PPINs, SDDIs and known complexes, all well below 10%. We evaluate the overlap of PPI-SDDI-PPI triangles with known complexes from Munich Information center for Protein Sequences (MIPS. PPI-SDDI-PPI triangles have ~20 times higher overlap with MIPS complexes than using second-level neighbors in PPINs without SDDIs. The biological interpretation for triangles is that a SDDI causes two proteins to be observed with common interaction partners in high-throughput experiments. The relatively few SDDIs overlapping with PPINs are part of highly connected SDDI components, and are more likely to be detected in experimental studies. We demonstrate the utility of PPI-SDDI-PPI triangles by reconstructing myosin-actin processes in the nucleus, cytoplasm, and cytoskeleton, which were not obvious in the original PPIN. Using other complementary datatypes in place of SDDIs to form triangles, such as PubMed co-occurrences or threading information, results in a similar ability to find protein complexes. Conclusion Given high-error PPINs with missing information, triangles of mixed datatypes are a promising direction for finding protein complexes. Integrating PPINs with SDDIs improves finding complexes. Structural SDDIs partially explain the high functional similarity of second-level neighbors in PPINs. We estimate that

  19. Steric structure and thermodynamic aspects of Dy3+ complexes with aminobenzoic acids in aqueous solutions

    International Nuclear Information System (INIS)

    Kondrashina, Yu.G.; Mustafina, A.R.; Vul'fson, S.G.

    1994-01-01

    Stability and structure of dysprosium(3) aminobenzoate complexes with molar ratios Dy:L 1:1 and 1:2 (HL-aminobenzoic acid) in aqueous solutions are determined on the basis of pH-metric and paramagnetic birefringence data. The increase of conjugation effect in the series of benzoic, meta- ortho-, and para-aminobenzoic acid results in the increase of stability of 1:1 and 1:2 complexes. Features of the structure and coordination of ligands in dysprosium complexes with meta-, ortho-, and para-aminobenzoic acid are considered. 11 refs.; 4 figs.; 2 tabs

  20. Complex structure of the fission yeast SREBP-SCAP binding domains reveals an oligomeric organization.

    Science.gov (United States)

    Gong, Xin; Qian, Hongwu; Shao, Wei; Li, Jingxian; Wu, Jianping; Liu, Jun-Jie; Li, Wenqi; Wang, Hong-Wei; Espenshade, Peter; Yan, Nieng

    2016-11-01

    Sterol regulatory element-binding protein (SREBP) transcription factors are master regulators of cellular lipid homeostasis in mammals and oxygen-responsive regulators of hypoxic adaptation in fungi. SREBP C-terminus binds to the WD40 domain of SREBP cleavage-activating protein (SCAP), which confers sterol regulation by controlling the ER-to-Golgi transport of the SREBP-SCAP complex and access to the activating proteases in the Golgi. Here, we biochemically and structurally show that the carboxyl terminal domains (CTD) of Sre1 and Scp1, the fission yeast SREBP and SCAP, form a functional 4:4 oligomer and Sre1-CTD forms a dimer of dimers. The crystal structure of Sre1-CTD at 3.5 Å and cryo-EM structure of the complex at 5.4 Å together with in vitro biochemical evidence elucidate three distinct regions in Sre1-CTD required for Scp1 binding, Sre1-CTD dimerization and tetrameric formation. Finally, these structurally identified domains are validated in a cellular context, demonstrating that the proper 4:4 oligomeric complex formation is required for Sre1 activation.

  1. The structural basis of actin filament branching by the Arp2/3 complex

    OpenAIRE

    Rouiller, Isabelle; Xu, Xiao-Ping; Amann, Kurt J.; Egile, Coumaran; Nickell, Stephan; Nicastro, Daniela; Li, Rong; Pollard, Thomas D.; Volkmann, Niels; Hanein, Dorit

    2008-01-01

    The actin-related protein 2/3 (Arp2/3) complex mediates the formation of branched actin filaments at the leading edge of motile cells and in the comet tails moving certain intracellular pathogens. Crystal structures of the Arp2/3 complex are available, but the architecture of the junction formed by the Arp2/3 complex at the base of the branch was not known. In this study, we use electron tomography to reconstruct the branch junction with sufficient resolution to show how the Arp2/3 complex in...

  2. Complex nuclear-structure phenomena revealed from the nuclide production in fragmentation reactions

    International Nuclear Information System (INIS)

    Ricciardi, M.V.; Kelic, A.; Napolitani, P.; Schmidt, K.H.; Yordanov, O.; Ignatyuk, A.V.; Rejmund, F.

    2003-12-01

    Complex structural effects in the nuclide production from the projectile fragmentation of 1 A GeV 238 U nuclei in a titanium target are reported. The structure seems to be insensitive to the excitation energy induced in the reaction. This is in contrast to the prominent structural features found in nuclear fission and in transfer reactions, which gradually disappear with increasing excitation energy. Using the statistical model of nuclear reactions, relations to structural effects in nuclear binding and in the nuclear level density are demonstrated. (orig.)

  3. Synthesis, properties, and crystal structure of complex Cp2Yb(DAD)

    International Nuclear Information System (INIS)

    Trifonov, A.A.; Kirillov, E.N.; Bochkarev, M.N.; Shumani, G.; Myule, S.

    1999-01-01

    Diazadiene complex of trivalent ytterbium Cp 2 Yb(DAD) (1) (DAD = Bu 1 -N CH-CH = N-Bu 1 ) was obtained by three routes: the oxidation of Cp 2 Yb(THF) 2 by diazadiene in tetrahydrofuran (THF), the reaction of Cp 2 YbCl with DAD 2- Na 2 + (2:1), and the reaction of Cp 2 YbCl(THF) with DAD - K + in the 1:1 ratio. Complex 1 was characterized by microanalysis, IR spectroscopy, magnetochemistry, and X-ray structural analysis [ru

  4. Structural and functional insights into the malaria parasite moving junction complex.

    Directory of Open Access Journals (Sweden)

    Brigitte Vulliez-Le Normand

    Full Text Available Members of the phylum Apicomplexa, which include the malaria parasite Plasmodium, share many features in their invasion mechanism in spite of their diverse host cell specificities and life cycle characteristics. The formation of a moving junction (MJ between the membranes of the invading apicomplexan parasite and the host cell is common to these intracellular pathogens. The MJ contains two key parasite components: the surface protein Apical Membrane Antigen 1 (AMA1 and its receptor, the Rhoptry Neck Protein (RON complex, which is targeted to the host cell membrane during invasion. In particular, RON2, a transmembrane component of the RON complex, interacts directly with AMA1. Here, we report the crystal structure of AMA1 from Plasmodium falciparum in complex with a peptide derived from the extracellular region of PfRON2, highlighting clear specificities of the P. falciparum RON2-AMA1 interaction. The receptor-binding site of PfAMA1 comprises the hydrophobic groove and a region that becomes exposed by displacement of the flexible Domain II loop. Mutations of key contact residues of PfRON2 and PfAMA1 abrogate binding between the recombinant proteins. Although PfRON2 contacts some polymorphic residues, binding studies with PfAMA1 from different strains show that these have little effect on affinity. Moreover, we demonstrate that the PfRON2 peptide inhibits erythrocyte invasion by P. falciparum merozoites and that this strong inhibitory potency is not affected by AMA1 polymorphisms. In parallel, we have determined the crystal structure of PfAMA1 in complex with the invasion-inhibitory peptide R1 derived by phage display, revealing an unexpected structural mimicry of the PfRON2 peptide. These results identify the key residues governing the interactions between AMA1 and RON2 in P. falciparum and suggest novel approaches to antimalarial therapeutics.

  5. Spatio-Temporal Story Mapping Animation Based On Structured Causal Relationships Of Historical Events

    Science.gov (United States)

    Inoue, Y.; Tsuruoka, K.; Arikawa, M.

    2014-04-01

    In this paper, we proposed a user interface that displays visual animations on geographic maps and timelines for depicting historical stories by representing causal relationships among events for time series. We have been developing an experimental software system for the spatial-temporal visualization of historical stories for tablet computers. Our proposed system makes people effectively learn historical stories using visual animations based on hierarchical structures of different scale timelines and maps.

  6. Electronic structure of divacancy-hydrogen complexes in silicon

    International Nuclear Information System (INIS)

    Coutinho, J; Torres, V J B; Jones, R; Oeberg, S; Briddon, P R

    2003-01-01

    Divacancy-hydrogen complexes (V 2 H and V 2 H 2 ) in Si are studied by ab initio modelling using large supercells. Here we pay special attention to their electronic structure, showing that these defects produce deep carrier traps. Calculated electrical gap levels indicate that V 2 H 2 is an acceptor, whereas V 2 H is amphoteric, with levels close to those of the well known divacancy. Finally our results are compared with the available data from deep level transient spectroscopy and electron paramagnetic resonance experiments

  7. Coral reef structural complexity provides important coastal protection from waves under rising sea levels

    Science.gov (United States)

    Harris, Daniel L.; Rovere, Alessio; Casella, Elisa; Power, Hannah; Canavesio, Remy; Collin, Antoine; Pomeroy, Andrew; Webster, Jody M.; Parravicini, Valeriano

    2018-01-01

    Coral reefs are diverse ecosystems that support millions of people worldwide by providing coastal protection from waves. Climate change and human impacts are leading to degraded coral reefs and to rising sea levels, posing concerns for the protection of tropical coastal regions in the near future. We use a wave dissipation model calibrated with empirical wave data to calculate the future increase of back-reef wave height. We show that, in the near future, the structural complexity of coral reefs is more important than sea-level rise in determining the coastal protection provided by coral reefs from average waves. We also show that a significant increase in average wave heights could occur at present sea level if there is sustained degradation of benthic structural complexity. Our results highlight that maintaining the structural complexity of coral reefs is key to ensure coastal protection on tropical coastlines in the future. PMID:29503866

  8. Limit structure of future null infinity tangent-topology of the event horizon and gravitational wave tail

    International Nuclear Information System (INIS)

    Tomizawa, Shinya; Siino, Masaru

    2006-01-01

    We investigated the relation between the behaviour of gravitational waves at late time and the limit structure of future null infinity tangent which will determine the topology of the event horizon far in the future. In the present paper, we mainly consider a spacetime with two black holes. Although in most cases, the black holes coalesce and the event horizon is topologically a single sphere far in the future, there are several possibilities that the black holes never coalesce and such exact solutions as examples. In our formulation, the tangent vector of future null infinity is, under conformal embedding, related to the number of black holes far in the future through the Poincare-Hopf theorem. Under the conformal embedding, the topology of the event horizon far in the future will be affected by the geometrical structure of the future null infinity. In this paper, we relate the behaviour of Weyl curvature to this limit behaviour of the generator vector of the future null infinity. We show if Weyl curvature decays sufficiently slowly at late time in the neighbourhood of future null infinity, two black holes never coalesce

  9. The current status of the Lutzomyia longipalpis (Diptera: Psychodidae: Phlebotominae) species complex.

    Science.gov (United States)

    Souza, Nataly A; Brazil, Reginaldo P; Araki, Alejandra S

    2017-03-01

    Lutzomyia longipalpis s.l. is a complex of sibling species and is the principal vector of American visceral leishmaniasis. The present review summarises the diversity of efforts that have been undertaken to elucidate the number of unnamed species in this species complex and the phylogenetic relationships among them. A wide variety of evidence, including chemical, behavioral and molecular traits, suggests very recent speciation events and complex population structure in this group. Although significant advances have been achieved to date, differential vector capacity and the correlation between structure of parasite and vector populations have yet to be elucidated. Furthermore, increased knowledge about recent epidemiological changes, such as urbanisation, is essential for pursuing effective strategies for sandfly control in the New World.

  10. Structure of diphosphine complexes of Co(II) in solutions of organic compounds

    International Nuclear Information System (INIS)

    Saraev, V.V.; Mandyuk, I.M.; Ratovskii, G.V.; Dmitrieva, T.V.; Shmidt, F.K.

    1987-01-01

    The structure of the dichloride complexes of cobalt(II) with 1,2-bis(diphenylphosphino)ethane (DPPE) and 1,1-bis(diphenylphosphino)methane (DPPM) in organic solvents has been investigated by ESR and electronic spectroscopy. It has been shown that the low-spin complex Co(DPPE) 2 Cl 2 exists in dichloroethane and ethanol solutions in the form of a trigonal bipyramid. Cobalt dichloride reacts with DPPM to form 1:1 and 1:2 complexes, between which there is an equilibrium in a dichloroethane solution. The equilibrium is displaced under the action of the free diphosphine toward the formation of the 1:2 complex. Elimination of the diphosphine from the coordination sphere of cobalt occurs in an ethanol solution

  11. Theoretical study of the structure and reactivity of lanthanide and actinide based organometallic complexes

    International Nuclear Information System (INIS)

    Barros, N.

    2007-06-01

    In this PhD thesis, lanthanide and actinide based organometallic complexes are studied using quantum chemistry methods. In a first part, the catalytic properties of organo-lanthanide compounds are evaluated by studying two types of reactions: the catalytic hydro-functionalization of olefins and the polymerisation of polar monomers. The reaction mechanisms are theoretically determined and validated, and the influence of possible secondary non productive reactions is envisaged. A second part focuses on uranium-based complexes. Firstly, the electronic structure of uranium metallocenes is analysed. An analogy with the uranyl compounds is proposed. In a second chapter, two isoelectronic complexes of uranium IV are studied. After validating the use of DFT methods for describing the electronic structure and the reactivity of these compounds, it is shown that their reactivity difference can be related to a different nature of chemical bonding in these complexes. (author)

  12. Determination of haplotypes at structurally complex regions using emulsion haplotype fusion PCR.

    Science.gov (United States)

    Tyson, Jess; Armour, John A L

    2012-12-11

    Genotyping and massively-parallel sequencing projects result in a vast amount of diploid data that is only rarely resolved into its constituent haplotypes. It is nevertheless this phased information that is transmitted from one generation to the next and is most directly associated with biological function and the genetic causes of biological effects. Despite progress made in genome-wide sequencing and phasing algorithms and methods, problems assembling (and reconstructing linear haplotypes in) regions of repetitive DNA and structural variation remain. These dynamic and structurally complex regions are often poorly understood from a sequence point of view. Regions such as these that are highly similar in their sequence tend to be collapsed onto the genome assembly. This is turn means downstream determination of the true sequence haplotype in these regions poses a particular challenge. For structurally complex regions, a more focussed approach to assembling haplotypes may be required. In order to investigate reconstruction of spatial information at structurally complex regions, we have used an emulsion haplotype fusion PCR approach to reproducibly link sequences of up to 1kb in length to allow phasing of multiple variants from neighbouring loci, using allele-specific PCR and sequencing to detect the phase. By using emulsion systems linking flanking regions to amplicons within the CNV, this led to the reconstruction of a 59kb haplotype across the DEFA1A3 CNV in HapMap individuals. This study has demonstrated a novel use for emulsion haplotype fusion PCR in addressing the issue of reconstructing structural haplotypes at multiallelic copy variable regions, using the DEFA1A3 locus as an example.

  13. Determination of haplotypes at structurally complex regions using emulsion haplotype fusion PCR

    Directory of Open Access Journals (Sweden)

    Tyson Jess

    2012-12-01

    Full Text Available Abstract Background Genotyping and massively-parallel sequencing projects result in a vast amount of diploid data that is only rarely resolved into its constituent haplotypes. It is nevertheless this phased information that is transmitted from one generation to the next and is most directly associated with biological function and the genetic causes of biological effects. Despite progress made in genome-wide sequencing and phasing algorithms and methods, problems assembling (and reconstructing linear haplotypes in regions of repetitive DNA and structural variation remain. These dynamic and structurally complex regions are often poorly understood from a sequence point of view. Regions such as these that are highly similar in their sequence tend to be collapsed onto the genome assembly. This is turn means downstream determination of the true sequence haplotype in these regions poses a particular challenge. For structurally complex regions, a more focussed approach to assembling haplotypes may be required. Results In order to investigate reconstruction of spatial information at structurally complex regions, we have used an emulsion haplotype fusion PCR approach to reproducibly link sequences of up to 1kb in length to allow phasing of multiple variants from neighbouring loci, using allele-specific PCR and sequencing to detect the phase. By using emulsion systems linking flanking regions to amplicons within the CNV, this led to the reconstruction of a 59kb haplotype across the DEFA1A3 CNV in HapMap individuals. Conclusion This study has demonstrated a novel use for emulsion haplotype fusion PCR in addressing the issue of reconstructing structural haplotypes at multiallelic copy variable regions, using the DEFA1A3 locus as an example.

  14. Substituent-directed structural and physicochemical controls of diruthenium catecholate complexes with ligand-unsupported Ru-Ru bonds.

    Science.gov (United States)

    Chang, Ho-Chol; Mochizuki, Katsunori; Kitagawa, Susumu

    2005-05-30

    A family of diruthenium complexes with ligand-unsupported Ru-Ru bonds has been systematically synthesized, and their crystal structures and physical properties have been examined. A simple, useful reaction between Ru2(OAc)4Cl (OAc- = acetate) and catechol derivatives in the presence of bases afforded a variety of diruthenium complexes, generally formulated as [Na(n){Ru2(R4Cat)4}] (n = 2 or 3; R4 = -F4, -Cl4, -Br4, -H4, -3,5-di-t-Bu, and -3,6-di-t-Bu; Cat(2-) = catecholate). The most characteristic feature of the complexes is the formation of short ligand-unsupported Ru-Ru bonds (2.140-2.273 A). These comprehensive studies were carried out to evaluate the effects of the oxidation states and the substituents governing the molecular structures and physicochemical properties. The Ru-Ru bond distances, rotational conformations, and bending structures of the complexes were successfully varied. The results presented in this manuscript clearly demonstrate that the complexes with ligand-unsupported Ru-Ru bonds can sensitively respond to redox reactions and ligand substituents on the basis of the greater degree of freedom in their molecular structures.

  15. Ferromagnetic dinuclear mixed-valence Mn(II)/Mn(III) complexes: building blocks for the higher nuclearity complexes. structure, magnetic properties, and density functional theory calculations.

    Science.gov (United States)

    Hänninen, Mikko M; Välivaara, Juha; Mota, Antonio J; Colacio, Enrique; Lloret, Francesc; Sillanpää, Reijo

    2013-02-18

    A series of six mixed-valence Mn(II)/Mn(III) dinuclear complexes were synthesized and characterized by X-ray diffraction. The reactivity of the complexes was surveyed, and structures of three additional trinuclear mixed-valence Mn(III)/Mn(II)/Mn(III) species were resolved. The magnetic properties of the complexes were studied in detail both experimentally and theoretically. All dinuclear complexes show ferromagnetic intramolecular interactions, which were justified on the basis of the electronic structures of the Mn(II) and Mn(III) ions. The large Mn(II)-O-Mn(III) bond angle and small distortion of the Mn(II) cation from the ideal square pyramidal geometry were shown to enhance the ferromagnetic interactions since these geometrical conditions seem to favor the orthogonal arrangement of the magnetic orbitals.

  16. Can high-energy proton events in solar wind be predicted via classification of precursory structures?

    Energy Technology Data Exchange (ETDEWEB)

    Hallerberg, Sarah [Chemnitz University of Technology (Germany); Ruzmaikin, Alexander; Feynman, Joan [Jet Propulsion Laboratory, California Institute of Technology (United States)

    2011-07-01

    Shock waves in the solar wind associated with solar coronal mass ejections produce fluxes of high-energy protons and ions with energies larger than 10 MeV. These fluxes present a danger to humans and electronic equipment in space, and also endanger passengers of over-pole air flights. The approaches that have been exploited for the prediction of high-energy particle events so far consist in training artificial neural networks on catalogues of events. Our approach towards this task is based on the identification of precursory structures in the fluxes of particles. In contrast to artificial neural networks that function as a ''black box'' transforming data into predictions, this classification approach can additionally provide information on relevant precursory events and thus might help to improve the understanding of underlying mechanisms of particle acceleration.

  17. Colony geometry and structural complexity of the endangered species Acropora cervicornis partly explains the structure of their associated fish assemblage.

    Science.gov (United States)

    Agudo-Adriani, Esteban A; Cappelletto, Jose; Cavada-Blanco, Francoise; Croquer, Aldo

    2016-01-01

    In the past decade, significant efforts have been made to describe fish-habitat associations. However, most studies have oversimplified actual connections between fish assemblages and their habitats by using univariate correlations. The purpose of this study was to identify the features of habitat forming corals that facilitate and influences assemblages of associated species such as fishes. For this we developed three-dimensional models of colonies of Acropora cervicornis to estimate geometry (length and height), structural complexity (i.e., volume, density of branches, etc.) and biological features of the colonies (i.e., live coral tissue, algae). We then correlated these colony characteristics with the associated fish assemblage using multivariate analyses. We found that geometry and complexity were better predictors of the structure of fish community, compared to other variables such as percentage of live coral tissue or algae. Combined, the geometry of each colony explained 40% of the variability of the fish assemblage structure associated with this coral species; 61% of the abundance and 69% of fish richness, respectively. Our study shows that three-dimensional reconstructions of discrete colonies of Acropora cervicornis provides a useful description of the colonial structural complexity and may explain a great deal of the variance in the structure of the associated coral reef fish community. This demonstration of the strongly trait-dependent ecosystem role of this threatened species has important implications for restoration and conservation efforts.

  18. Quantum chemical studies on electronic structure and photodynamics of ruthenium complexes

    International Nuclear Information System (INIS)

    Freitag, L.

    2015-01-01

    Ruthenium complexes have found their way into many applications in the last decades. Among those, ruthenium polypyridyl compounds have been employed as light harvesting devices and photosensitisers in artificial photosynthesis and molecular photocatalysis. Ruthenium nitrosyl complexes are rapidly emerging as NO delivery agents to biological tissues with promising applications in anticancer photodynamic therapy, thanks to their ability to photorelease nitric oxide (NO). This thesis encompasses computational studies on reactivity, electronic structure, excited states and photodynamics of several ruthenium nitrosyl and polypyridyl complexes. The first part of the thesis deals with ruthenium nitrosyls. The cis-trans isomerisation mechanism of RuHIndNO, a ruthenium nitrosyl derivate of the prominent anti-cancer drug candidate KP1019, is investigated with density functional theory calculations. Next, the electronic structure of the ground and the first excited triplet state of RuHIndNO is studied with multiconfigurational methods including the density-matrix renormalisation group (DMRG). The obtained multiconfigurational wavefunctions and DMRG-based orbital entanglement analysis provides theoretical insight into the non-innocence of the NO ligand in nitrosyl complexes by describing the electron correlation in the Ru--NO bond and assigning oxidation states to the metal and the NO ligand. Another study is performed on excited states of ruthenium nitrosyl complexes with quantum chemical calculations and surface-hopping dynamics to obtain insights into the photodissociation mechanism of NO. The second part of this thesis is devoted to the excited states and photophysics of ruthenium polypyridyl complexes. Accurate excitation energies of tris(2,2-bipyridine)ruthenium (II), the prototype ruthenium polypyridyl are obtained with multiconfigurational calculations assisted by an orbital entanglement analysis. Subsequently, the effect of the ligand substitution on the photophysics

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

    Science.gov (United States)

    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.

  20. European accelerator facilities for single event effects testing

    Energy Technology Data Exchange (ETDEWEB)

    Adams, L; Nickson, R; Harboe-Sorensen, R [ESA-ESTEC, Noordwijk (Netherlands); Hajdas, W; Berger, G

    1997-03-01

    Single event effects are an important hazard to spacecraft and payloads. The advances in component technology, with shrinking dimensions and increasing complexity will give even more importance to single event effects in the future. The ground test facilities are complex and expensive and the complexities of installing a facility are compounded by the requirement that maximum control is to be exercised by users largely unfamiliar with accelerator technology. The PIF and the HIF are the result of experience gained in the field of single event effects testing and represent a unique collaboration between space technology and accelerator experts. Both facilities form an essential part of the European infrastructure supporting space projects. (J.P.N.)

  1. Complexity measures of music

    Science.gov (United States)

    Pease, April; Mahmoodi, Korosh; West, Bruce J.

    2018-03-01

    We present a technique to search for the presence of crucial events in music, based on the analysis of the music volume. Earlier work on this issue was based on the assumption that crucial events correspond to the change of music notes, with the interesting result that the complexity index of the crucial events is mu ~ 2, which is the same inverse power-law index of the dynamics of the brain. The search technique analyzes music volume and confirms the results of the earlier work, thereby contributing to the explanation as to why the brain is sensitive to music, through the phenomenon of complexity matching. Complexity matching has recently been interpreted as the transfer of multifractality from one complex network to another. For this reason we also examine the mulifractality of music, with the observation that the multifractal spectrum of a computer performance is significantly narrower than the multifractal spectrum of a human performance of the same musical score. We conjecture that although crucial events are demonstrably important for information transmission, they alone are not suficient to define musicality, which is more adequately measured by the multifractality spectrum.

  2. Structural characterization of the Actinides (III) and (IV) - DOTA complexes

    International Nuclear Information System (INIS)

    Audras, Matthieu

    2014-01-01

    The polyamino-carboxylate anions have been identified as compounds of interest in the operations of actinide separation, in actinide migration in the environment and in human radio-toxicology. The structural characterization of complexes formed between actinides and polyamino-carboxylates ligands is essential for a better understanding of actinide-ligands interactions. Among the polyamino-carboxylate anions, the DOTA ligand (1,4,7,10-tetraaza-cyclododecane tetraacetic acid) is described as a very strong complexing agent of the lanthanides(III), but has been little studied with actinides. The objective of this thesis is to describe the complexes formed between the actinides (III) and (IV) and the DOTA ligand, and compare them with the lanthanide complexes. For this, an approach has been introduced to characterize the complexes by complementary analytical techniques (spectrophotometry, electro-spray ionization mass spectrometry, NMR, EXAFS, electrochemistry), but also by calculations of theoretical chemistry to help the interpretation of the experimental data. The formation of a 1:1 complex is observed with the actinides(III) (plutonium and americium) as for lanthanides(III): rapid formation of intermediate species which evolves slowly towards the formation of a limit complex. Within this complex, the cation is located inside the cavity formed by the ligand. Four nitrogen atoms and four oxygen atoms from the carboxylate functions are involved in the coordination sphere of the cation. However, differences were observed in the bond lengths formed between the cation and the nitrogen atoms (the bonds are somewhat shorter in the case of actinide complexes) as well as the complexation kinetics, which is slightly faster for the actinides(III) than for lanthanide(III) ions of equivalent radius. The same behavior was observed in solution upon complexation of actinides(IV) (uranium, plutonium and neptunium): slow formation of a 1:1 complex (actinide(IV):ligand) in wherein the

  3. Light transport and lasing in complex photonic structures

    Science.gov (United States)

    Liew, Seng Fatt

    Complex photonic structures refer to composite optical materials with dielectric constant varying on length scales comparable to optical wavelengths. Light propagation in such heterogeneous composites is greatly different from homogeneous media due to scattering of light in all directions. Interference of these scattered light waves gives rise to many fascinating phenomena and it has been a fast growing research area, both for its fundamental physics and for its practical applications. In this thesis, we have investigated the optical properties of photonic structures with different degree of order, ranging from periodic to random. The first part of this thesis consists of numerical studies of the photonic band gap (PBG) effect in structures from 1D to 3D. From these studies, we have observed that PBG effect in a 1D photonic crystal is robust against uncorrelated disorder due to preservation of long-range positional order. However, in higher dimensions, the short-range positional order alone is sufficient to form PBGs in 2D and 3D photonic amorphous structures (PASS). We have identified several parameters including dielectric filling fraction and degree of order that can be tuned to create a broad isotropic PBG. The largest PBG is produced by the dielectric networks due to local uniformity in their dielectric constant distribution. In addition, we also show that deterministic aperiodic structures (DASs) such as the golden-angle spiral and topological defect structures can support a wide PBG and their optical resonances contain unexpected features compared to those in photonic crystals. Another growing research field based on complex photonic structures is the study of structural color in animals and plants. Previous studies have shown that non-iridescent color can be generated from PASs via single or double scatterings. For better understanding of the coloration mechanisms, we have measured the wavelength-dependent scattering length from the biomimetic samples. Our

  4. Short template switch events explain mutation clusters in the human genome.

    Science.gov (United States)

    Löytynoja, Ari; Goldman, Nick

    2017-06-01

    Resequencing efforts are uncovering the extent of genetic variation in humans and provide data to study the evolutionary processes shaping our genome. One recurring puzzle in both intra- and inter-species studies is the high frequency of complex mutations comprising multiple nearby base substitutions or insertion-deletions. We devised a generalized mutation model of template switching during replication that extends existing models of genome rearrangement and used this to study the role of template switch events in the origin of short mutation clusters. Applied to the human genome, our model detects thousands of template switch events during the evolution of human and chimp from their common ancestor and hundreds of events between two independently sequenced human genomes. Although many of these are consistent with a template switch mechanism previously proposed for bacteria, our model also identifies new types of mutations that create short inversions, some flanked by paired inverted repeats. The local template switch process can create numerous complex mutation patterns, including hairpin loop structures, and explains multinucleotide mutations and compensatory substitutions without invoking positive selection, speculative mechanisms, or implausible coincidence. Clustered sequence differences are challenging for current mapping and variant calling methods, and we show that many erroneous variant annotations exist in human reference data. Local template switch events may have been neglected as an explanation for complex mutations because of biases in commonly used analyses. Incorporation of our model into reference-based analysis pipelines and comparisons of de novo assembled genomes will lead to improved understanding of genome variation and evolution. © 2017 Löytynoja and Goldman; Published by Cold Spring Harbor Laboratory Press.

  5. Structural studies of Ca2+-ATPase ligand and regulatory complexes

    DEFF Research Database (Denmark)

    Drachmann, Nikolaj Düring

    2015-01-01

    , the surrounding membrane itself has a huge influence on SERCA structure and function. Changes in the membrane thickness can alter the activity of the ATPase significantly, and even cause changes in the stoichiometry of ion transport. Structural studies on SERCA in the presence of four different phosphatidyl...... choline lipids with different aliphatic chain length and saturation show three specific lipid binding sites. The four different lipids analysed bind to the same binding sites with varying degrees of disorder. The study contributes to understanding the complex interplay between the surrounding membrane...... to explore the possibilities for an efficient screening of ligand-bound SERCA structures, serial femtosecond crystallography experiments of microcrystals of SERCA1a in the Ca2+ bound state and in a vanadate stabilised E2 state was conducted. A structure obtained at 2.8 Å maximum resolution of the proof...

  6. Electronic structures and magnetic/optical properties of metal phthalocyanine complexes

    Energy Technology Data Exchange (ETDEWEB)

    Baba, Shintaro; Suzuki, Atsushi, E-mail: suzuki@mat.usp.ac.jp; Oku, Takeo [Department of Materials Science, The University of Shiga Prefecture. 2500 Hassaka, Hikone, Shiga 522-8533 (Japan)

    2016-02-01

    Electronic structures and magnetic / optical properties of metal phthalocyanine complexes were studied by quantum calculations using density functional theory. Effects of central metal and expansion of π orbital on aromatic ring as conjugation system on the electronic structures, magnetic, optical properties and vibration modes of infrared and Raman spectra of metal phthalocyanines were investigated. Electron and charge density distribution and energy levels near frontier orbital and excited states were influenced by the deformed structures varied with central metal and charge. The magnetic parameters of chemical shifts in {sup 13}C-nuclear magnetic resonance ({sup 13}C-NMR), principle g-tensor, A-tensor, V-tensor of electric field gradient and asymmetry parameters derived from the deformed structures with magnetic interaction of nuclear quadruple interaction based on electron and charge density distribution with a bias of charge near ligand under crystal field.

  7. A series of 2D metal-quinolone complexes: Syntheses, structures, and physical properties

    Energy Technology Data Exchange (ETDEWEB)

    He, Jiang-Hong [College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Xiao, Dong-Rong, E-mail: xiaodr98@yahoo.com.cn [College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Chen, Hai-Yan; Sun, Dian-Zhen; Yan, Shi-Wei; Wang, Xin; Ye, Zhong-Li [College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Luo, Qun-Li, E-mail: qlluo@swu.edu.cn [College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715 (China); Wang, En-Bo, E-mail: wangeb889@nenu.edu.cn [Key Laboratory of Polyoxometalate Science of Ministry of Education, Department of Chemistry, Northeast Normal University, Changchun 130024 (China)

    2013-02-15

    Six novel 2D metal-quinolone complexes, namely [Cd(cfH)(bpdc)]{center_dot}H{sub 2}O (1), [M(norfH)(bpdc)]{center_dot}H{sub 2}O (M=Cd (2) and Mn (3)), [Mn{sub 2}(cfH)(odpa)(H{sub 2}O){sub 3}]{center_dot}0.5H{sub 2}O (4), [Co{sub 2}(norfH)(bpta)({mu}{sub 2}-H{sub 2}O)(H{sub 2}O){sub 2}]{center_dot}H{sub 2}O (5) and [Co{sub 3}(saraH){sub 2}(Hbpta){sub 2}(H{sub 2}O){sub 4}]{center_dot}9H{sub 2}O (6) (cfH=ciprofloxacin, norfH=norfloxacin, saraH=sarafloxacin, bpdc=4,4 Prime -biphenyldicarboxylate, odpa=4,4 Prime -oxydiphthalate, bpta=3,3 Prime ,4,4 Prime -biphenyltetracarboxylate) have been synthesized and characterized. Compounds 1-3 consist of 2D arm-shaped layers based on the 1D {l_brace}M(COO){r_brace}{sub n}{sup n+} chains. Compounds 4 and 5 display 2D structures based on tetranuclear manganese or cobalt clusters with (3,6)-connected kgd topology. Compound 6 exhibits a 2D bilayer structure, which represents the first example of metal-quinolone complexes with 2D bilayer structure. By inspection of the structures of 1-6, it is believed that the long aromatic polycarboxylate ligands are important for the formation of 2D metal-quinolone complexes. The magnetic properties of compounds 3-6 was studied, indicating the existence of antiferromagnetic interactions. Furthermore, the luminescent properties of compounds 1-2 are discussed. - Graphical abstract: Six novel 2D metal-quinolone complexes have been prepared by self-assemblies of the quinolones and metal salts in the presence of long aromatic polycarboxylates. Highlights: Black-Right-Pointing-Pointer Compounds 1-3 consist of novel 2D arm-shaped layers based on the 1D {l_brace}M(COO){r_brace}{sub n}{sup n+} chains. Black-Right-Pointing-Pointer Compounds 4 and 5 are two novel 2D layers based on tetranuclear Mn or Co clusters with kgd topology. Black-Right-Pointing-Pointer Compound 6 is the first example of metal-quinolone complexes with 2D bilayer structure. Black-Right-Pointing-Pointer Compounds 1-6 represent six unusual

  8. Complexity of deciding detectability in discrete event systems

    Czech Academy of Sciences Publication Activity Database

    Masopust, Tomáš

    2018-01-01

    Roč. 93, July (2018), s. 257-261 ISSN 0005-1098 Institutional support: RVO:67985840 Keywords : discrete event systems * finite automata * detectability Subject RIV: BA - General Mathematics OBOR OECD: Computer science s, information science , bioinformathics (hardware development to be 2.2, social aspect to be 5.8) Impact factor: 5.451, year: 2016 https://www. science direct.com/ science /article/pii/S0005109818301730

  9. Complexity of deciding detectability in discrete event systems

    Czech Academy of Sciences Publication Activity Database

    Masopust, Tomáš

    2018-01-01

    Roč. 93, July (2018), s. 257-261 ISSN 0005-1098 Institutional support: RVO:67985840 Keywords : discrete event systems * finite automata * detectability Subject RIV: BA - General Mathematics OBOR OECD: Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8) Impact factor: 5.451, year: 2016 https://www.sciencedirect.com/science/article/pii/S0005109818301730

  10. A Method to Predict the Structure and Stability of RNA/RNA Complexes.

    Science.gov (United States)

    Xu, Xiaojun; Chen, Shi-Jie

    2016-01-01

    RNA/RNA interactions are essential for genomic RNA dimerization and regulation of gene expression. Intermolecular loop-loop base pairing is a widespread and functionally important tertiary structure motif in RNA machinery. However, computational prediction of intermolecular loop-loop base pairing is challenged by the entropy and free energy calculation due to the conformational constraint and the intermolecular interactions. In this chapter, we describe a recently developed statistical mechanics-based method for the prediction of RNA/RNA complex structures and stabilities. The method is based on the virtual bond RNA folding model (Vfold). The main emphasis in the method is placed on the evaluation of the entropy and free energy for the loops, especially tertiary kissing loops. The method also uses recursive partition function calculations and two-step screening algorithm for large, complicated structures of RNA/RNA complexes. As case studies, we use the HIV-1 Mal dimer and the siRNA/HIV-1 mutant (T4) to illustrate the method.

  11. DYNECHARM++: a toolkit to simulate coherent interactions of high-energy charged particles in complex structures

    Science.gov (United States)

    Bagli, Enrico; Guidi, Vincenzo

    2013-08-01

    A toolkit for the simulation of coherent interactions between high-energy charged particles and complex crystal structures, called DYNECHARM++ has been developed. The code has been written in C++ language taking advantage of this object-oriented programing method. The code is capable to evaluating the electrical characteristics of complex atomic structures and to simulate and track the particle trajectory within them. Calculation method of electrical characteristics based on their expansion in Fourier series has been adopted. Two different approaches to simulate the interaction have been adopted, relying on the full integration of particle trajectories under the continuum potential approximation and on the definition of cross-sections of coherent processes. Finally, the code has proved to reproduce experimental results and to simulate interaction of charged particles with complex structures.

  12. Interference-mediated synaptonemal complex formation with embedded crossover designation

    Science.gov (United States)

    Zhang, Liangran; Espagne, Eric; de Muyt, Arnaud; Zickler, Denise; Kleckner, Nancy E.

    2014-01-01

    Biological systems exhibit complex patterns at length scales ranging from the molecular to the organismic. Along chromosomes, events often occur stochastically at different positions in different nuclei but nonetheless tend to be relatively evenly spaced. Examples include replication origin firings, formation of chromatin loops along chromosome axes and, during meiosis, localization of crossover recombination sites (“crossover interference”). We present evidence in the fungus Sordaria macrospora that crossover interference is part of a broader pattern that includes synaptonemal complex (SC) nucleation. This pattern comprises relatively evenly spaced SC nucleation sites, among which a subset are crossover sites that show a classical interference distribution. This pattern ensures that SC forms regularly along the entire length of the chromosome as required for the maintenance of homolog pairing while concomitantly having crossover interactions locally embedded within the SC structure as required for both DNA recombination and structural events of chiasma formation. This pattern can be explained by a threshold-based designation and spreading interference process. This model can be generalized to give diverse types of related and/or partially overlapping patterns, in two or more dimensions, for any type of object. PMID:25380597

  13. Methodology for Simulation and Analysis of Complex Adaptive Supply Network Structure and Dynamics Using Information Theory

    Directory of Open Access Journals (Sweden)

    Joshua Rodewald

    2016-10-01

    Full Text Available Supply networks existing today in many industries can behave as complex adaptive systems making them more difficult to analyze and assess. Being able to fully understand both the complex static and dynamic structures of a complex adaptive supply network (CASN are key to being able to make more informed management decisions and prioritize resources and production throughout the network. Previous efforts to model and analyze CASN have been impeded by the complex, dynamic nature of the systems. However, drawing from other complex adaptive systems sciences, information theory provides a model-free methodology removing many of those barriers, especially concerning complex network structure and dynamics. With minimal information about the network nodes, transfer entropy can be used to reverse engineer the network structure while local transfer entropy can be used to analyze the network structure’s dynamics. Both simulated and real-world networks were analyzed using this methodology. Applying the methodology to CASNs allows the practitioner to capitalize on observations from the highly multidisciplinary field of information theory which provides insights into CASN’s self-organization, emergence, stability/instability, and distributed computation. This not only provides managers with a more thorough understanding of a system’s structure and dynamics for management purposes, but also opens up research opportunities into eventual strategies to monitor and manage emergence and adaption within the environment.

  14. Hydrothermal synthesis, crystal structure, luminescent and magnetic properties of a new mononuclear GdIII coordination complex

    Science.gov (United States)

    Coban, Mustafa Burak

    2018-06-01

    A new GdIII coordination complex, {[Gd(2-stp)2(H2O)6].2(4,4'-bipy).4(H2O)}, complex 1, (2-stp = 2-sulfoterephthalate anion and 4,4'-bipy = 4,4'-bipyridine), has been synthesized by hydrothermal method and characterized by elemental analysis, solid state UV-Vis and FT-IR spectroscopy, single-crystal X-ray diffraction, solid state photoluminescence and variable-temperature magnetic measurements. The crystal structure determination shows that GdIII ions are eight coordinated and adopt a distorted square-antiprismatic geometry. Molecules interacting through intra- and intermolecular (O-H⋯O, O-H⋯N) hydrogen bonds in complex 1, give rise to 3D hydrogen bonded structure and the discrete lattice 4,4'-bipy molecules occupy the channel of the 3D structure. π-π stacking interactions also exist 4,4'-bipy-4,4'-bipy and 4,4'-bipy-2-stp molecule rings in 3D structures. Additionally, solid state photoluminescence properties of complex 1 at room temperature have been investigated. Under the excitation of UV light (at 349 nm), the complex 1 exhibited green emissions (at 505 nm) of GdIII ion in the visible region. Furthermore, Variable-temperature magnetic susceptibility and isothermal magnetization as function of external magnetic field studies reveal that complex 1 displays possible antiferromagnetic interaction.

  15. Isolation and structure-function characterization of a signaling-active rhodopsin-G protein complex.

    Science.gov (United States)

    Gao, Yang; Westfield, Gerwin; Erickson, Jon W; Cerione, Richard A; Skiniotis, Georgios; Ramachandran, Sekar

    2017-08-25

    The visual photo-transduction cascade is a prototypical G protein-coupled receptor (GPCR) signaling system, in which light-activated rhodopsin (Rho*) is the GPCR catalyzing the exchange of GDP for GTP on the heterotrimeric G protein transducin (G T ). This results in the dissociation of G T into its component α T -GTP and β 1 γ 1 subunit complex. Structural information for the Rho*-G T complex will be essential for understanding the molecular mechanism of visual photo-transduction. Moreover, it will shed light on how GPCRs selectively couple to and activate their G protein signaling partners. Here, we report on the preparation of a stable detergent-solubilized complex between Rho* and a heterotrimer (G T *) comprising a Gα T /Gα i1 chimera (α T *) and β 1 γ 1 The complex was formed on native rod outer segment membranes upon light activation, solubilized in lauryl maltose neopentyl glycol, and purified with a combination of affinity and size-exclusion chromatography. We found that the complex is fully functional and that the stoichiometry of Rho* to Gα T * is 1:1. The molecular weight of the complex was calculated from small-angle X-ray scattering data and was in good agreement with a model consisting of one Rho* and one G T *. The complex was visualized by negative-stain electron microscopy, which revealed an architecture similar to that of the β 2 -adrenergic receptor-G S complex, including a flexible α T * helical domain. The stability and high yield of the purified complex should allow for further efforts toward obtaining a high-resolution structure of this important signaling complex. © 2017 by The American Society for Biochemistry and Molecular Biology, Inc.

  16. Structure of choline oxidase in complex with the reaction product glycine betaine.

    Science.gov (United States)

    Salvi, Francesca; Wang, Yuan-Fang; Weber, Irene T; Gadda, Giovanni

    2014-02-01

    Choline oxidase from Arthrobacter globiformis, which is involved in the biosynthesis of glycine betaine from choline, has been extensively characterized in its mechanistic and structural properties. Despite the knowledge gained on the enzyme, the details of substrate access to the active site are not fully understood. The `loop-and-lid' mechanism described for the glucose-methanol-choline enzyme superfamily has not been confirmed for choline oxidase. Instead, a hydrophobic cluster on the solvent-accessible surface of the enzyme has been proposed by molecular dynamics to control substrate access to the active site. Here, the crystal structure of the enzyme was solved in complex with glycine betaine at pH 6.0 at 1.95 Å resolution, allowing a structural description of the ligand-enzyme interactions in the active site. This structure is the first of choline oxidase in complex with a physiologically relevant ligand. The protein structures with and without ligand are virtually identical, with the exception of a loop at the dimer interface, which assumes two distinct conformations. The different conformations of loop 250-255 define different accessibilities of the proposed active-site entrance delimited by the hydrophobic cluster on the other subunit of the dimer, suggesting a role in regulating substrate access to the active site.

  17. Self-Complexity, Daily Events, and Perceived Quality of Life.

    Science.gov (United States)

    Kardash, CarolAnne M.; Okun, Morris A.

    Recent research has demonstrated that self-cognitions can play an important role in physical and emotional well-being. One important aspect of self-cognition concerns the complexity of self-representations. This study tested the hypothesis that self-complexity, as assessed by Linville's self-trait sorting task, would moderate the effects of…

  18. Emission properties of Sm(III) complex having ten-coordination structure

    International Nuclear Information System (INIS)

    Hasegawa, Yasuchika; Tsuruoka, Shin-ichi; Yoshida, Takahiko; Kawai, Hideki; Kawai, Tsuyoshi

    2008-01-01

    Sammarium(III) complex having ten-coordination structure, bis-(1,10-phenanthroline)tris-(hexafluoroacetylacetonato)samarium(III) (Sm(hfa) 3 (phen) 2 ) was prepared by chelation of tris-(hexafluoroacetylacetonato) samarium(III) (Sm(hfa) 3 (H 2 O) 2 ) with 1,10-phenantroline (phen). The characteristic ten-coordination structure of Sm(hfa) 3 (phen) 2 was determined by 1 H NMR and elemental analyses. Strong deep-red emission (λ max =643 nm) and narrow emission band (FWHM=5 nm) of Sm(hfa) 3 (phen) 2 originated from electronic allowed transition from characteristics ten coordinate structure. The emission quantum yields Sm(hfa) 3 (phen) 2 excited at absorption bands of ligands and Sm(III) ion were found to be 0.36 and 1.4%, respectively

  19. An Algebraic Approach to Inference in Complex Networked Structures

    Science.gov (United States)

    2015-07-09

    44], [45],[46] where the shift is the elementary non-trivial filter that generates, under an appropriate notion of shift invariance, all linear ... elementary filter, and its output is a graph signal with the value at vertex n of the graph given approximately by a weighted linear combination of...AFRL-AFOSR-VA-TR-2015-0265 An Algebraic Approach to Inference in Complex Networked Structures Jose Moura CARNEGIE MELLON UNIVERSITY Final Report 07

  20. Mechanochemical Synthesis and Crystal Structure of the Lidocaine-Phloroglucinol Hydrate 1:1:1 Complex

    Directory of Open Access Journals (Sweden)

    Nancy Evelyn Magaña-Vergara

    2018-03-01

    Full Text Available Molecular complexation is a strategy used to modify the physicochemical or biopharmaceutical properties of an active pharmaceutical ingredient. Solvent assisted grinding is a common method used to obtain solid complexes in the form of cocrystals. Lidocaine is a drug used as an anesthetic and for the treatment of chronic pain, which bears in its chemical structure an amide functional group able to form hydrogen bonds. Polyphenols are used as cocrystal coformers due to their ability to form O–H···X (X = O, N hydrogen bond interactions. The objective of this study was to exploit the ability of phloroglucinol to form molecular complexes with lidocaine by liquid assisted grinding. The formation of the complex was confirmed by the shift of the O–H and C=O stretching bands in the IR spectra of the polycrystalline ground powders, suggesting the formation of O–H···O=C hydrogen bonds. Hydration of the complexes also was confirmed by IR spectroscopy and by powder X-ray diffraction. The molecular structure was determined by single crystal X-ray diffraction.

  1. Assembly and stoichiometry of the core structure of the bacterial flagellar type III export gate complex.

    Science.gov (United States)

    Fukumura, Takuma; Makino, Fumiaki; Dietsche, Tobias; Kinoshita, Miki; Kato, Takayuki; Wagner, Samuel; Namba, Keiichi; Imada, Katsumi; Minamino, Tohru

    2017-08-01

    The bacterial flagellar type III export apparatus, which is required for flagellar assembly beyond the cell membranes, consists of a transmembrane export gate complex and a cytoplasmic ATPase complex. FlhA, FlhB, FliP, FliQ, and FliR form the gate complex inside the basal body MS ring, although FliO is required for efficient export gate formation in Salmonella enterica. However, it remains unknown how they form the gate complex. Here we report that FliP forms a homohexameric ring with a diameter of 10 nm. Alanine substitutions of conserved Phe-137, Phe-150, and Glu-178 residues in the periplasmic domain of FliP (FliPP) inhibited FliP6 ring formation, suppressing flagellar protein export. FliO formed a 5-nm ring structure with 3 clamp-like structures that bind to the FliP6 ring. The crystal structure of FliPP derived from Thermotoga maritia, and structure-based photo-crosslinking experiments revealed that Phe-150 and Ser-156 of FliPP are involved in the FliP-FliP interactions and that Phe-150, Arg-152, Ser-156, and Pro-158 are responsible for the FliP-FliO interactions. Overexpression of FliP restored motility of a ∆fliO mutant to the wild-type level, suggesting that the FliP6 ring is a functional unit in the export gate complex and that FliO is not part of the final gate structure. Copurification assays revealed that FlhA, FlhB, FliQ, and FliR are associated with the FliO/FliP complex. We propose that the assembly of the export gate complex begins with FliP6 ring formation with the help of the FliO scaffold, followed by FliQ, FliR, and FlhB and finally FlhA during MS ring formation.

  2. Biological Activity and Molecular Structures of Bis(benzimidazole and Trithiocyanurate Complexes

    Directory of Open Access Journals (Sweden)

    Pavel Kopel

    2015-06-01

    Full Text Available 1-(1H-Benzimidazol-2-yl-N-(1H-benzimidazol-2-ylmethylmethanamine (abb and 2-(1H-benzimidazol-2-ylmethylsulfanylmethyl-1H-benzimidazole (tbb have been prepared and characterized by elemental analysis. These bis(benzimidazoles have been further used in combination with trithiocyanuric acid for the preparation of complexes. The crystal and molecular structures of two of them have been solved. Each nickel atom in the structure of trinuclear complex [Ni3(abb3(H2O3(μ-ttc](ClO43·3H2O·EtOH (1, where ttcH3 = trithiocyanuric acid, is coordinated with three N atoms of abb, the N,S donor set of ttc anion and an oxygen of a water molecule. The crystal of [(tbbH2(ttcH22(ttcH3(H2O] (2 is composed of a protonated bis(benzimidazole, two ttcH2 anions, ttcH3 and water. The structure is stabilized by a network of hydrogen bonds. These compounds were primarily synthesized for their potential antimicrobial activity and hence their possible use in the treatment of infections caused by bacteria or yeasts (fungi. The antimicrobial and antifungal activity of the prepared compounds have been evaluated on a wide spectrum of bacterial and yeast strains and clinical specimens isolated from patients with infectious wounds and the best antimicrobial properties were observed in strains after the use of ligand abb and complex 1, when at least 80% growth inhibition was achieved.

  3. Structure of Salmonella typhimurium OMP Synthase in a Complete Substrate Complex

    DEFF Research Database (Denmark)

    Grubmeyer, Charles; Hansen, Michael Riis; Fedorov, Alexander A.

    2012-01-01

    Dimeric Salmonella typhimurium orotate phosphoribosyltransferase (OMP synthase, EC 2.4.2.10), a key enzyme in de novo pyrimidine nucleotide synthesis, has been cocrystallized in a complete substrate E·MgPRPP·orotate complex and the structure determined to 2.2 Å resolution. This structure resem...

  4. Structural effects on the electronic characteristics of intramolecularly intercalated alkali-rubrene complexes

    International Nuclear Information System (INIS)

    Li, Tsung-Lung; Lu, Wen-Cai

    2016-01-01

    The geometric and electronic structures of neutral monolithium- and monosodium-rubrene (Li 1 Rub and Na 1 Rub) isomers are investigated and compared with monopotassium-rubrene (K 1 Rub). Based on the alkali binding site, all isomers of these alkali-rubrene complexes can be subdivided into two types: intramolecularly intercalated and extramolecularly adsorbed. The minimum-energy Li 1 Rub and Na 1 Rub are intercalated structures, whereas the minimum-energy K 1 Rub is adsorbed. The fact that the intercalated Li 1 Rub and Na 1 Rub structures are energetically favorable over the adsorbed ones can be explained by two energy rules. First, “double” proximity of the intercalating alkali element to a pair of phenyl side groups enormously reduces the total energy. Second, accommodation of a minuscule intercalant does not significantly deform the carbon frame and, thus, increases the energy only by a small amount. Additionally, the peculiar effects of intramolecular intercalation on the electronic structures of molecules are also studied in this simulation of monoalkali intercalation. In the monoalkali-intercalated rubrene complex, only one of the two pairs of phenyl groups of rubrene is intercalated, intentionally leaving another pair pristine, which facilitates the comparison of electronic structures between the intercalated and pristine pairs of phenyl side groups in a single molecule. The uniformity of chemical environments of the phenyl groups of the intercalated Li 1 Rub/Na 1 Rub is deteriorated by the incorporation of the intercalant, and leads to their spectral characteristics in contrast to K 1 Rub. In particular, the introduction of the intercalant promotes the carbon 2p orbitals of the intercalated phenyl pair to take part in the electronic structures of the HOMO and LUMO peaks of Li 1 Rub/Na 1 Rub. The unpaired electron in the HOMO is delocalized over the backbone with higher probability of distributing over the central two fused rings than over the outer two

  5. Structural Observability and Sensor Node Selection for Complex Networks Governed by Nonlinear Balance Equations

    NARCIS (Netherlands)

    Kawano, Yu; Cao, Ming

    2017-01-01

    We define and then study the structural observability for a class of complex networks whose dynamics are governed by the nonlinear balance equations. Although related notions of observability of such complex networks have been studied before and in particular, necessary conditions have been reported

  6. Thermomechanical Stresses Analysis of a Single Event Burnout Process

    Science.gov (United States)

    Tais, Carlos E.; Romero, Eduardo; Demarco, Gustavo L.

    2009-06-01

    This work analyzes the thermal and mechanical effects arising in a power Diffusion Metal Oxide Semiconductor (DMOS) during a Single Event Burnout (SEB) process. For studying these effects we propose a more detailed simulation structure than the previously used by other authors, solving the mathematical models by means of the Finite Element Method. We use a cylindrical heat generation region, with 5 W, 10 W, 50 W and 100 W for emulating the thermal phenomena occurring during SEB processes, avoiding the complexity of the mathematical treatment of the ion-semiconductor interaction.

  7. Derivation of Event-B Models from OWL Ontologies

    Directory of Open Access Journals (Sweden)

    Alkhammash Eman H.

    2016-01-01

    Full Text Available The derivation of formal specifications from large and complex requirements is a key challenge in systems engineering. In this paper we present an approach that aims to address this challenge by building formal models from OWL ontologies. An ontology is used in the field of knowledge representation to capture a clear view of the domain and to produce a concise and unambiguous set of domain requirements. We harness the power of ontologies to handle inconsistency of domain requirements and produce clear, concise and unambiguous set of domain requirements for Event-B modelling. The proposed approach works by generating Attempto Controlled English (ACE from the OWL ontology and then maps the ACE requirements to develop Event-B models. ACE is a subset of English that can be unambiguously translated into first-order logic. There is an injective mapping between OWL ontology and a subset of ACE. ACE is a suitable interlingua for producing the mapping between OWL and Event-B models for many reasons. Firstly, ACE is easy to learn and understand, it hides the math of OWL and would be natural to use by everybody. Secondly ACE has a parser that converts ACE texts into Discourse Representation Structures (DRS. Finally, ACE can be extended to target a richer syntactic subset of Event-B which ultimately would facilitate the translation of ACE requirements to Event-B.

  8. Complex Structure of the Four-Dimensional Kerr Geometry: Stringy System, Kerr Theorem, and Calabi-Yau Twofold

    Directory of Open Access Journals (Sweden)

    Alexander Burinskii

    2013-01-01

    Full Text Available The 4D Kerr geometry displays many wonderful relations with quantum world and, in particular, with superstring theory. The lightlike structure of fields near the Kerr singular ring is similar to the structure of Sen solution for a closed heterotic string. Another string, open and complex, appears in the complex representation of the Kerr geometry initiated by Newman. Combination of these strings forms a membrane source of the Kerr geometry which is parallel to the structure of M-theory. In this paper we give one more evidence of this relationship, emergence of the Calabi-Yau twofold (K3 surface in twistorial structure of the Kerr geometry as a consequence of the Kerr theorem. Finally, we indicate that the Kerr stringy system may correspond to a complex embedding of the critical N = 2 superstring.

  9. Colony geometry and structural complexity of the endangered species Acropora cervicornis partly explains the structure of their associated fish assemblage

    Directory of Open Access Journals (Sweden)

    Esteban A. Agudo-Adriani

    2016-04-01

    Full Text Available In the past decade, significant efforts have been made to describe fish-habitat associations. However, most studies have oversimplified actual connections between fish assemblages and their habitats by using univariate correlations. The purpose of this study was to identify the features of habitat forming corals that facilitate and influences assemblages of associated species such as fishes. For this we developed three-dimensional models of colonies of Acropora cervicornis to estimate geometry (length and height, structural complexity (i.e., volume, density of branches, etc. and biological features of the colonies (i.e., live coral tissue, algae. We then correlated these colony characteristics with the associated fish assemblage using multivariate analyses. We found that geometry and complexity were better predictors of the structure of fish community, compared to other variables such as percentage of live coral tissue or algae. Combined, the geometry of each colony explained 40% of the variability of the fish assemblage structure associated with this coral species; 61% of the abundance and 69% of fish richness, respectively. Our study shows that three-dimensional reconstructions of discrete colonies of Acropora cervicornis provides a useful description of the colonial structural complexity and may explain a great deal of the variance in the structure of the associated coral reef fish community. This demonstration of the strongly trait-dependent ecosystem role of this threatened species has important implications for restoration and conservation efforts.

  10. Verification and application of beam steering Phased Array UT technique for complex structures

    International Nuclear Information System (INIS)

    Yamamoto, Setsu; Miura, Takahiro; Semboshi, Jun; Ochiai, Makoto; Mitsuhashi, Tadahiro; Adachi, Hiroyuki; Yamamoto, Satoshi

    2013-01-01

    Phased Array Ultrasonic Testing (PAUT) techniques for complex geometries are greatly progressing. We developed an immersion PAUT which is suitable for complex surface profiles such as nozzles and deformed welded areas. Furthermore, we have developed a shape adaptive beam steering technique for 3D complex surface structures with conventional array probe and flexible coupling gel which makes the immersion beam forming technique usable under dry conditions. This system consists of 3 steps. Step1 is surface profile measurement which based on 3D Synthesis Aperture Focusing Technique (SAFT), Step2 is delay law calculation which could take into account the measured 3D surface profiles and steer a shape adjusted ultrasonic beam, Step3 is shape adjusted B-scope construction. In this paper, verification results of property of this PAUT system using R60 curved specimen and nozzle shaped specimen which simulated actual BWR structure. (author)

  11. Distance metric learning for complex networks: Towards size-independent comparison of network structures

    Science.gov (United States)

    Aliakbary, Sadegh; Motallebi, Sadegh; Rashidian, Sina; Habibi, Jafar; Movaghar, Ali

    2015-02-01

    Real networks show nontrivial topological properties such as community structure and long-tail degree distribution. Moreover, many network analysis applications are based on topological comparison of complex networks. Classification and clustering of networks, model selection, and anomaly detection are just some applications of network comparison. In these applications, an effective similarity metric is needed which, given two complex networks of possibly different sizes, evaluates the amount of similarity between the structural features of the two networks. Traditional graph comparison approaches, such as isomorphism-based methods, are not only too time consuming but also inappropriate to compare networks with different sizes. In this paper, we propose an intelligent method based on the genetic algorithms for integrating, selecting, and weighting the network features in order to develop an effective similarity measure for complex networks. The proposed similarity metric outperforms state of the art methods with respect to different evaluation criteria.

  12. A robust approach to extract biomedical events from literature.

    Science.gov (United States)

    Bui, Quoc-Chinh; Sloot, Peter M A

    2012-10-15

    The abundance of biomedical literature has attracted significant interest in novel methods to automatically extract biomedical relations from the literature. Until recently, most research was focused on extracting binary relations such as protein-protein interactions and drug-disease relations. However, these binary relations cannot fully represent the original biomedical data. Therefore, there is a need for methods that can extract fine-grained and complex relations known as biomedical events. In this article we propose a novel method to extract biomedical events from text. Our method consists of two phases. In the first phase, training data are mapped into structured representations. Based on that, templates are used to extract rules automatically. In the second phase, extraction methods are developed to process the obtained rules. When evaluated against the Genia event extraction abstract and full-text test datasets (Task 1), we obtain results with F-scores of 52.34 and 53.34, respectively, which are comparable to the state-of-the-art systems. Furthermore, our system achieves superior performance in terms of computational efficiency. Our source code is available for academic use at http://dl.dropbox.com/u/10256952/BioEvent.zip.

  13. A single frequency component-based re-estimated MUSIC algorithm for impact localization on complex composite structures

    International Nuclear Information System (INIS)

    Yuan, Shenfang; Bao, Qiao; Qiu, Lei; Zhong, Yongteng

    2015-01-01

    The growing use of composite materials on aircraft structures has attracted much attention for impact monitoring as a kind of structural health monitoring (SHM) method. Multiple signal classification (MUSIC)-based monitoring technology is a promising method because of its directional scanning ability and easy arrangement of the sensor array. However, for applications on real complex structures, some challenges still exist. The impact-induced elastic waves usually exhibit a wide-band performance, giving rise to the difficulty in obtaining the phase velocity directly. In addition, composite structures usually have obvious anisotropy, and the complex structural style of real aircrafts further enhances this performance, which greatly reduces the localization precision of the MUSIC-based method. To improve the MUSIC-based impact monitoring method, this paper first analyzes and demonstrates the influence of measurement precision of the phase velocity on the localization results of the MUSIC impact localization method. In order to improve the accuracy of the phase velocity measurement, a single frequency component extraction method is presented. Additionally, a single frequency component-based re-estimated MUSIC (SFCBR-MUSIC) algorithm is proposed to reduce the localization error caused by the anisotropy of the complex composite structure. The proposed method is verified on a real composite aircraft wing box, which has T-stiffeners and screw holes. Three typical categories of 41 impacts are monitored. Experimental results show that the SFCBR-MUSIC algorithm can localize impact on complex composite structures with an obviously improved accuracy. (paper)

  14. Terrestrial laser scanning to quantify above-ground biomass of structurally complex coastal wetland vegetation

    Science.gov (United States)

    Owers, Christopher J.; Rogers, Kerrylee; Woodroffe, Colin D.

    2018-05-01

    Above-ground biomass represents a small yet significant contributor to carbon storage in coastal wetlands. Despite this, above-ground biomass is often poorly quantified, particularly in areas where vegetation structure is complex. Traditional methods for providing accurate estimates involve harvesting vegetation to develop mangrove allometric equations and quantify saltmarsh biomass in quadrats. However broad scale application of these methods may not capture structural variability in vegetation resulting in a loss of detail and estimates with considerable uncertainty. Terrestrial laser scanning (TLS) collects high resolution three-dimensional point clouds capable of providing detailed structural morphology of vegetation. This study demonstrates that TLS is a suitable non-destructive method for estimating biomass of structurally complex coastal wetland vegetation. We compare volumetric models, 3-D surface reconstruction and rasterised volume, and point cloud elevation histogram modelling techniques to estimate biomass. Our results show that current volumetric modelling approaches for estimating TLS-derived biomass are comparable to traditional mangrove allometrics and saltmarsh harvesting. However, volumetric modelling approaches oversimplify vegetation structure by under-utilising the large amount of structural information provided by the point cloud. The point cloud elevation histogram model presented in this study, as an alternative to volumetric modelling, utilises all of the information within the point cloud, as opposed to sub-sampling based on specific criteria. This method is simple but highly effective for both mangrove (r2 = 0.95) and saltmarsh (r2 > 0.92) vegetation. Our results provide evidence that application of TLS in coastal wetlands is an effective non-destructive method to accurately quantify biomass for structurally complex vegetation.

  15. Metal complexes with 1,5- and 1,8-dihydroxy-9,10-anthraquinones: electronic absorption spectra and structure of ligands

    International Nuclear Information System (INIS)

    Fajn, V.Ya.; Zajtsev, B.E.; Ryabov, M.A.

    2004-01-01

    By spectrophotometric, quantum-chemical, and correlation methods it is determined that in complexes of metals (Nd, Pr, Sm, Th, UO 2 2+ , V) with 1,5-dihydroxy-9,10-anthraquinone ligand could be in 7 excited states differing not only by ionization degree but primary contribution of tautomeric 9,10-, 1,10-, and 1,5-anthraquinoid structures. On all known complexes with 1,8-dihydroxy-9,10-anthraquinone containing once ionized ligand the last has 1,10-anthraquinoid structure; for complexes containing twofold ionized ligand 9,10-anthraquinoid structure of ligand is the most characteristic. Known complexes are classified in accordance with structure of ligands [ru

  16. Hydra meiosis reveals unexpected conservation of structural synaptonemal complex proteins across metazoans

    OpenAIRE

    Fraune, Johanna; Alsheimer, Manfred; Volff, Jean-Nicolas; Busch, Karoline; Fraune, Sebastian; Bosch, Thomas C. G.; Benavente, Ricardo

    2012-01-01

    The synaptonemal complex (SC) is a key structure of meiosis, mediating the stable pairing (synapsis) of homologous chromosomes during prophase I. Its remarkable tripartite structure is evolutionarily well conserved and can be found in almost all sexually reproducing organisms. However, comparison of the different SC protein components in the common meiosis model organisms Saccharomyces cerevisiae, Arabidopsis thaliana, Caenorhabditis elegans, Drosophila melanogaster, and Mus musculus revealed...

  17. Memory for past public events depends on retrieval frequency but not memory age in Alzheimer's disease.

    Science.gov (United States)

    Müller, Stephan; Mychajliw, Christian; Hautzinger, Martin; Fallgatter, Andreas J; Saur, Ralf; Leyhe, Thomas

    2014-01-01

    Alzheimer's disease (AD) is characterized by retrograde memory deficits primarily caused by dysfunction of the hippocampal complex. Unresolved questions exist concerning the time course of hippocampal involvement in conscious recollection of declarative knowledge, as reports of temporal gradients of retrograde amnesia have been inconclusive. The aim of this study was to examine whether the extent and severity of retrograde amnesia is mediated by retrieval frequency or, in contrast, whether it depends on the age of the memory according to the assumptions of the main current theories of memory formation. We compared recall of past public events in patients with AD and healthy control (HC) individuals using the Historic Events Test (HET). The HET assesses knowledge about famous public events of the past 60 years divided into four time segments and consists of subjective memory rating, dating accuracy, and contextual memory tasks. Although memory for public events was impaired in AD patients, there was a strong effect of retrieval frequency across all time segments and both groups. As AD and HC groups derived similar benefits from greater retrieval frequency, cortical structures other than the hippocampal complex may mediate memory retrieval. These findings suggest that more frequently retrieved events and facts become more independent of the hippocampal complex and thus better protected against early damage of AD. This could explain why cognitive activity may delay the onset of memory decline in persons who develop AD.

  18. Synthesis, structures and properties of a series of manganese coordination complexes constructed from dicarboxylic fluorene derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Li Xing, E-mail: lixing@nbu.edu.cn [State Key Laboratory Base of Novel Functional Materials and Preparation Science, Faculty of Materials Science and Chemical Engineering, Ningbo University, Ningbo, Zhejiang, 315211 (China); Zhao Xiuhua; Bing Yue; Zha Meiqin; Xie Hongzhen; Guo Zhiyong [State Key Laboratory Base of Novel Functional Materials and Preparation Science, Faculty of Materials Science and Chemical Engineering, Ningbo University, Ningbo, Zhejiang, 315211 (China)

    2013-01-15

    Assembly reactions of 9,9-diethylfluorene-2,7-dicarboxylic acid (H{sub 2}DFDC) and Mn(CH{sub 3}COO){sub 2}{center_dot}4H{sub 2}O or MnCl{sub 2}{center_dot}4H{sub 2}O by tuning of various secondary ligands such as 2,2 Prime -bipyridine (2,2 Prime -bpy), 4,4 Prime -bipyridine (4,4 Prime -bpy) or 1,3-bis(4-pyridyl)propane) (bpp), gave rise to four complexes {l_brace} [Mn{sub 2}(DFDC){sub 2}(DMF){sub 2}]{center_dot}H{sub 2}O{r_brace} {sub n} (1), [Mn(DFDC)(2,2 Prime -bpy)]{sub n} (2), {l_brace} [Mn{sub 2}(DFDC){sub 2}(4,4 Prime -bpy){sub 2}]{center_dot}2CH{sub 3}OH{r_brace} {sub n} (3), and {l_brace} [Mn{sub 4}(DFDC){sub 4}(bpp){sub 2}(CH{sub 3}OH){sub 3} (H{sub 2}O){sub 3}]{center_dot}3(CH{sub 3}OH){center_dot}3(H{sub 2}O){r_brace} {sub n} (4). Single crystal X-ray diffraction analysis reveal that complex 1 is three dimensional structure with rhombic channels filled by guest water molecules; 2 presents a close-packed structure with high thermal stability; 3 exhibits a three dimensional framework with micro-porous channels filled by guest methanol molecules and 4 is a two-dimensional structure. The photoluminescent properties of 1-4 have been studied, respectively, showing that the Mn(II) ions, accessorial organic ligands or crystal structures exert important influences on the photoluminescence emissions of H{sub 2}DFDC ligands. Thermogravimetric analysis show that the complexes have remarkably high thermal stability. Magnetic susceptibility measurements have been finished and discussed for the complexes. - Graphical abstract: Assembly of 9,9-diethylfluorene-2,7-dicarboxylic acid and Mn(II) salts by tuning of various accessorial ligands resulted in four manganese complexes with different topological frameworks. Highlights: Black-Right-Pointing-Pointer Four manganese complexes based on 9,9-diethylfluorene-2,7-dicarboxylic acid were obtained. Black-Right-Pointing-Pointer The complexes were structurally characterized by single-crystal X-ray diffraction. Black

  19. Structural dynamics of the MecA-ClpC complex: a type II AAA+ protein unfolding machine.

    Science.gov (United States)

    Liu, Jing; Mei, Ziqing; Li, Ningning; Qi, Yutao; Xu, Yanji; Shi, Yigong; Wang, Feng; Lei, Jianlin; Gao, Ning

    2013-06-14

    The MecA-ClpC complex is a bacterial type II AAA(+) molecular machine responsible for regulated unfolding of substrates, such as transcription factors ComK and ComS, and targeting them to ClpP for degradation. The six subunits of the MecA-ClpC complex form a closed barrel-like structure, featured with three stacked rings and a hollow passage, where substrates are threaded and translocated through successive pores. Although the general concepts of how polypeptides are unfolded and translocated by internal pore loops of AAA(+) proteins have long been conceived, the detailed mechanistic model remains elusive. With cryoelectron microscopy, we captured four different structures of the MecA-ClpC complexes. These complexes differ in the nucleotide binding states of the two AAA(+) rings and therefore might presumably reflect distinctive, representative snapshots from a dynamic unfolding cycle of this hexameric complex. Structural analysis reveals that nucleotide binding and hydrolysis modulate the hexameric complex in a number of ways, including the opening of the N-terminal ring, the axial and radial positions of pore loops, the compactness of the C-terminal ring, as well as the relative rotation between the two nucleotide-binding domain rings. More importantly, our structural and biochemical data indicate there is an active allosteric communication between the two AAA(+) rings and suggest that concerted actions of the two AAA(+) rings are required for the efficiency of the substrate unfolding and translocation. These findings provide important mechanistic insights into the dynamic cycle of the MecA-ClpC unfoldase and especially lay a foundation toward the complete understanding of the structural dynamics of the general type II AAA(+) hexamers.

  20. A Corner-Point-Grid-Based Voxelization Method for Complex Geological Structure Model with Folds

    Science.gov (United States)

    Chen, Qiyu; Mariethoz, Gregoire; Liu, Gang

    2017-04-01

    3D voxelization is the foundation of geological property modeling, and is also an effective approach to realize the 3D visualization of the heterogeneous attributes in geological structures. The corner-point grid is a representative data model among all voxel models, and is a structured grid type that is widely applied at present. When carrying out subdivision for complex geological structure model with folds, we should fully consider its structural morphology and bedding features to make the generated voxels keep its original morphology. And on the basis of which, they can depict the detailed bedding features and the spatial heterogeneity of the internal attributes. In order to solve the shortage of the existing technologies, this work puts forward a corner-point-grid-based voxelization method for complex geological structure model with folds. We have realized the fast conversion from the 3D geological structure model to the fine voxel model according to the rule of isocline in Ramsay's fold classification. In addition, the voxel model conforms to the spatial features of folds, pinch-out and other complex geological structures, and the voxels of the laminas inside a fold accords with the result of geological sedimentation and tectonic movement. This will provide a carrier and model foundation for the subsequent attribute assignment as well as the quantitative analysis and evaluation based on the spatial voxels. Ultimately, we use examples and the contrastive analysis between the examples and the Ramsay's description of isoclines to discuss the effectiveness and advantages of the method proposed in this work when dealing with the voxelization of 3D geologic structural model with folds based on corner-point grids.

  1. The dimerization of the yeast cytochrome bc1 complex is an early event and is independent of Rip1.

    Science.gov (United States)

    Conte, Annalea; Papa, Benedetta; Ferramosca, Alessandra; Zara, Vincenzo

    2015-05-01

    In Saccharomyces cerevisiae the mature cytochrome bc1 complex exists as an obligate homo-dimer in which each monomer consists of ten distinct protein subunits inserted into or bound to the inner mitochondrial membrane. Among them, the Rieske iron-sulfur protein (Rip1), besides its catalytic role in electron transfer, may be implicated in the bc1 complex dimerization. Indeed, Rip1 has the globular domain containing the catalytic center in one monomer while the transmembrane helix interacts with the adjacent monomer. In addition, the lack of Rip1 leads to the accumulation of an immature bc1 intermediate, only loosely associated with cytochrome c oxidase. In this study we have investigated the biogenesis of the yeast cytochrome bc1 complex using epitope tagged proteins to purify native assembly intermediates. We showed that the dimerization process is an early event during bc1 complex biogenesis and that the presence of Rip1, differently from previous proposals, is not essential for this process. We also investigated the multi-step model of bc1 assembly thereby lending further support to the existence of bona fide subcomplexes during bc1 maturation in the inner mitochondrial membrane. Finally, a new model of cytochrome bc1 complex assembly, in which distinct intermediates sequentially interact during bc1 maturation, has been proposed. Copyright © 2015 Elsevier B.V. All rights reserved.

  2. Revealing the meteorological drivers of the September 2015 severe dust event in the Eastern Mediterranean

    Directory of Open Access Journals (Sweden)

    P. Gasch

    2017-11-01

    Full Text Available In September 2015 one of the severest and most unusual dust events on record occurred in the Eastern Mediterranean. Surprisingly, operational dust transport models were unable to forecast the event. This study details the reasons for this failure and presents simulations of the event at convection-permitting resolution using the modelling system ICON-ART. The results allow for an in-depth analysis of the influence of the synoptic situation, the complex interaction of multiple driving atmospheric systems and the mineral dust radiative effect on the dust event. A comparison of the results with observations reveals the quality of the simulation results with respect to structure and timing of the dust transport. The forecast of the dust event is improved decisively. The event is triggered by the unusually early occurrence of an active Red Sea trough situation with an easterly axis over Mesopotamia. The connected sustained organized mesoscale convection produces multiple cold-pool outflows responsible for intense dust emissions. Complexity is added by the interaction with an intense heat low, the inland-penetrating Eastern Mediterranean sea breeze and the widespread occurrence of supercritical flow conditions and subsequent hydraulic jumps in the vicinity of the Dead Sea Rift Valley. The newly implemented mineral dust radiation interaction leads to systematically more intense and faster propagating cold-pool outflows.

  3. CryoEM structures of two spliceosomal complexes: starter and dessert at the spliceosome feast.

    Science.gov (United States)

    Nguyen, Thi Hoang Duong; Galej, Wojciech P; Fica, Sebastian M; Lin, Pei-Chun; Newman, Andrew J; Nagai, Kiyoshi

    2016-02-01

    The spliceosome is formed on pre-mRNA substrates from five small nuclear ribonucleoprotein particles (U1, U2, U4/U6 and U5 snRNPs), and numerous non-snRNP factors. Saccharomyces cerevisiae U4/U6.U5 tri-snRNP comprises U5 snRNA, U4/U6 snRNA duplex and approximately 30 proteins and represents a substantial part of the spliceosome before activation. Schizosaccharomyces pombe U2.U6.U5 spliceosomal complex is a post-catalytic intron lariat spliceosome containing U2 and U5 snRNPs, NTC (nineteen complex), NTC-related proteins (NTR), U6 snRNA, and an RNA intron lariat. Two recent papers describe near-complete atomic structures of these complexes based on cryoEM single-particle analysis. The U4/U6.U5 tri-snRNP structure provides crucial insight into the activation mechanism of the spliceosome. The U2.U6.U5 complex reveals the striking architecture of NTC and NTR and important features of the group II intron-like catalytic RNA core remaining after spliced mRNA is released. These two structures greatly advance our understanding of the mechanism of pre-mRNA splicing. Copyright © 2016 The Authors. Published by Elsevier Ltd.. All rights reserved.

  4. Small artery structure is an independent predictor of cardiovascular events in essential hypertension

    DEFF Research Database (Denmark)

    Mathiassen, Ole Norling; Buus, Niels Henril; Sihm, Inger

    2007-01-01

    Objective Structural abnormality of resistance arteries is a characteristic pathophysiological phenomenon in essential hypertension and can be assessed in vitro as an increase in the media : lumen ratio (M : L) of isolated small arteries. We have investigated whether M: L is a risk predictor......). Conclusion Abnormal resistance artery structure independently predicts cardiovascular events in essential hypertensive patients at moderate risk. J Hypertens 25:1021-1026 Q 2007 Lippincott Williams & Wilkins. Journal of Hypertension 2007, 25:1021-1026...... in uncomplicated essential hypertensive patients. Recently, high M: L was demonstrated as a prognostic marker in patients at high cardiovascular risk, including normotensive type 2 diabetic patients. Since diabetes is associated with pressure-independent changes in M: L, the relevance of this finding to essential...

  5. Organization structures for dealing with complexity

    NARCIS (Netherlands)

    Meijer, B.R.

    2006-01-01

    "Complexity is in the eye of the beholder" is a well known quote in the research field of complexity. In the world of managers the word complex is often a synonym for difficult, complicated, involving many factors and highly uncertain. A complex business decision requires careful preparation and

  6. Structural, theoretical and corrosion inhibition studies on some transition metal complexes derived from heterocyclic system

    Science.gov (United States)

    Gupta, Shraddha Rani; Mourya, Punita; Singh, M. M.; Singh, Vinod P.

    2017-06-01

    A Schiff base, (E)-N‧-((1H-indol-3-yl)methylene)-2-aminobenzohydrazide (Iabh) and its Mn(II), Co(II), Ni(II), Cu(II) and Zn(II) complexes have been synthesized. These compounds have been characterized by different physico-chemical and spectroscopic tools (UV-Vis, IR, NMR and ESI-Mass). The molecular structure of Iabh is determined by single crystal X-ray diffraction technique. The ligand Iabh displays E-configuration about the >Cdbnd N- bond. The structure of ligand is stabilized by intra-molecular H-bonding. In all the metal complexes the ligand coordinates through azomethine-N and carbonyl-O resulting a distorted octahedral geometry for Mn(II), Co(II) and Cu(II) complexes in which chloride ions occupy axial positions. Ni(II) and Zn(II) complexes, however, form 4-coordinate distorted square planer and tetrahedral geometry around metal ion, respectively. The structures of the complexes have been satisfactorily modeled by calculations based on density functional theory (DFT) and time dependent-DFT (TD-DFT). The corrosion inhibition study of the compounds have been performed against mild steel in 0.5 M H2SO4 solution at 298 K by using weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy (EIS). They show appreciable corrosion inhibition property.

  7. Various types of metal complexes based on chelating {beta}-diketones and their structural analogues

    Energy Technology Data Exchange (ETDEWEB)

    Skopenko, Viktor V; Amirkhanov, Vladimir M; Sliva, T Yu [Department of Chemistry, Kyiv National Taras Shevchenko University (Ukraine); Vasilchenko, Igor S; Anpilova, E L; Garnovskii, Alexander D [Institute of Physical and Organic Chemistry, Rostov State University, Rostov-on-Don (Russian Federation)

    2004-08-31

    Data on the synthesis and structures of {beta}-diketonates and their N,P-containing structural analogues are generalised and described systematically. The possibility of creating diverse metal complexes with various modes of coordination of typical chelating ligands is discussed.

  8. Various types of metal complexes based on chelating β-diketones and their structural analogues

    International Nuclear Information System (INIS)

    Skopenko, Viktor V; Amirkhanov, Vladimir M; Sliva, T Yu; Vasilchenko, Igor S; Anpilova, E L; Garnovskii, Alexander D

    2004-01-01

    Data on the synthesis and structures of β-diketonates and their N,P-containing structural analogues are generalised and described systematically. The possibility of creating diverse metal complexes with various modes of coordination of typical chelating ligands is discussed.

  9. Event-Based Conceptual Modeling

    DEFF Research Database (Denmark)

    Bækgaard, Lars

    The paper demonstrates that a wide variety of event-based modeling approaches are based on special cases of the same general event concept, and that the general event concept can be used to unify the otherwise unrelated fields of information modeling and process modeling. A set of event......-based modeling approaches are analyzed and the results are used to formulate a general event concept that can be used for unifying the seemingly unrelated event concepts. Events are characterized as short-duration processes that have participants, consequences, and properties, and that may be modeled in terms...... of information structures. The general event concept can be used to guide systems analysis and design and to improve modeling approaches....

  10. Iron-dextran complex: geometrical structure and magneto-optical features.

    Science.gov (United States)

    Graczykowski, Bartłomiej; Dobek, Andrzej

    2011-11-15

    Molecular mass of the iron-dextran complex (M(w)=1133 kDa), diameter of its particles (∼8.3 nm) and the content of iron ions in the complex core (N(Fe)=6360) were determined by static light scattering, measurements of refractive index increment and the Cotton-Mouton effect in solution. The known number of iron ions permitted the calculation of the permanent magnetic dipole moment value to be μ(Fe)=3.17×10(-18) erg Oe(-1) and the determination of anisotropy of linear magneto-optical polarizabilities components as Δχ=9.2×10(-21) cm(3). Knowing both values and the value of the mean linear optical polarizability α=7.3×10(-20) cm(3), it was possible to show that the total measured CM effect was due to the reorientation of the permanent and the induced magnetic dipole moments of the complex. Analysis of the measured magneto-optical birefringence indicated very small optical anisotropy of linear optical polarizability components, κ(α), which suggested a homogeneous structure of particles of spherical symmetry. Copyright © 2011 Elsevier Inc. All rights reserved.

  11. Structure of a preternary complex involving a prokaryotic NHEJ DNA polymerase.

    Science.gov (United States)

    Brissett, Nigel C; Martin, Maria J; Pitcher, Robert S; Bianchi, Julie; Juarez, Raquel; Green, Andrew J; Fox, Gavin C; Blanco, Luis; Doherty, Aidan J

    2011-01-21

    In many prokaryotes, a specific DNA primase/polymerase (PolDom) is required for nonhomologous end joining (NHEJ) repair of DNA double-strand breaks (DSBs). Here, we report the crystal structure of a catalytically active conformation of Mycobacterium tuberculosis PolDom, consisting of a polymerase bound to a DNA end with a 3' overhang, two metal ions, and an incoming nucleotide but, significantly, lacking a primer strand. This structure represents a polymerase:DNA complex in a preternary intermediate state. This polymerase complex occurs in solution, stabilizing the enzyme on DNA ends and promoting nucleotide extension of short incoming termini. We also demonstrate that the invariant Arg(220), contained in a conserved loop (loop 2), plays an essential role in catalysis by regulating binding of a second metal ion in the active site. We propose that this NHEJ intermediate facilitates extension reactions involving critically short or noncomplementary DNA ends, thus promoting break repair and minimizing sequence loss during DSB repair. Copyright © 2011 Elsevier Inc. All rights reserved.

  12. Structural insights into RNA processing by the human RISC-loading complex.

    Science.gov (United States)

    Wang, Hong-Wei; Noland, Cameron; Siridechadilok, Bunpote; Taylor, David W; Ma, Enbo; Felderer, Karin; Doudna, Jennifer A; Nogales, Eva

    2009-11-01

    Targeted gene silencing by RNA interference (RNAi) requires loading of a short guide RNA (small interfering RNA (siRNA) or microRNA (miRNA)) onto an Argonaute protein to form the functional center of an RNA-induced silencing complex (RISC). In humans, Argonaute2 (AGO2) assembles with the guide RNA-generating enzyme Dicer and the RNA-binding protein TRBP to form a RISC-loading complex (RLC), which is necessary for efficient transfer of nascent siRNAs and miRNAs from Dicer to AGO2. Here, using single-particle EM analysis, we show that human Dicer has an L-shaped structure. The RLC Dicer's N-terminal DExH/D domain, located in a short 'base branch', interacts with TRBP, whereas its C-terminal catalytic domains in the main body are proximal to AGO2. A model generated by docking the available atomic structures of Dicer and Argonaute homologs into the RLC reconstruction suggests a mechanism for siRNA transfer from Dicer to AGO2.

  13. Structures of NodZ α1,6-fucosyltransferase in complex with GDP and GDP-fucose

    Energy Technology Data Exchange (ETDEWEB)

    Brzezinski, Krzysztof [Argonne National Laboratory, Argonne, IL 60439 (United States); Polish Academy of Sciences, 61-704 Poznan (Poland); Dauter, Zbigniew [Argonne National Laboratory, Argonne, IL 60439 (United States); Jaskolski, Mariusz, E-mail: mariuszj@amu.edu.pl [Polish Academy of Sciences, 61-704 Poznan (Poland); A. Mickiewicz University, 60-780 Poznan (Poland); Argonne National Laboratory, Argonne, IL 60439 (Uni