TopologyNet: Topology based deep convolutional and multi-task neural networks for biomolecular property predictions

PubMed Central

2017-01-01

Although deep learning approaches have had tremendous success in image, video and audio processing, computer vision, and speech recognition, their applications to three-dimensional (3D) biomolecular structural data sets have been hindered by the geometric and biological complexity. To address this problem we introduce the element-specific persistent homology (ESPH) method. ESPH represents 3D complex geometry by one-dimensional (1D) topological invariants and retains important biological information via a multichannel image-like representation. This representation reveals hidden structure-function relationships in biomolecules. We further integrate ESPH and deep convolutional neural networks to construct a multichannel topological neural network (TopologyNet) for the predictions of protein-ligand binding affinities and protein stability changes upon mutation. To overcome the deep learning limitations from small and noisy training sets, we propose a multi-task multichannel topological convolutional neural network (MM-TCNN). We demonstrate that TopologyNet outperforms the latest methods in the prediction of protein-ligand binding affinities, mutation induced globular protein folding free energy changes, and mutation induced membrane protein folding free energy changes. Availability: weilab.math.msu.edu/TDL/ PMID:28749969

Four coordination polymers based on 5-tert-butyl isophthalic acid and rigid bis(imidazol-1yl)benzene linkers: Synthesis, luminescence detection of acetone and optical properties

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

Arıcı, Mürsel, E-mail: marici@ogu.edu.tr; Zafer Yeşilel, Okan; Büyükgüngör, Orhan

Four coordination polymers including, [Co(µ-Htbip){sub 2}(µ-dib)]{sub n} (1), [Co(µ-tbip)(µ-dmib){sub 0.5}]{sub n} (2), [Zn{sub 2}(µ-tbip)(µ{sub 3}-tbip)(µ-dmib){sub 1.5}]{sub n} (3) and [Cd(µ{sub 3}-tbip)(µ-dib){sub 0.5} (H{sub 2}O)]{sub n} (4) (tbip: 5-tert-butylisophthalate, dib: 1,4-bis(imidazol-1yl)benzene, dmib: 1,4-bis(imidazol-1yl)-2,5-dimethylbenzene), were hydrothermally synthesized and characterized by elemental analysis, IR spectra, single crystal and powder X-ray diffraction and thermal analysis (TG/DTA). The structural diversity is observed depending on ligands and coordination number of metal centers in the synthesized complexes. The tbip ligand displayed five different coordination modes in its complexes. In 1 and 2, complex 1 is 3D framework with the dia topology while complex 2 has 2D structuremore » with the sql topology depending on coordination geometries of Co ions. Complex 3 is 3D framework with the fsh 4,6-conn topology and complex 4 has 2D 4-connected sql topology. Photoluminescent properties of complex 3 dispersed in various organic solvents were investigated and the results showed that 3 dispersed in methanol could be used as a fluorescent sensor for the detection of acetone. Moreover, thermal and optical properties of the complexes were also studied. - Graphical abstract: Four coordination polymers were hydrothermally synthesized and characterized by various techniques. The complexes showed the structural diversity depending on ligands and coordination number of metal centers. The tbip ligand displayed four different coordination modes in its complexes. In 1 and 2, complexes 1 and 2 are 3D and 2D structures with the dia and sql topologies depending on coordination geometries of Co ions, respectively. Complexes 3 and 4 are 3D and 2D structures with the fsh 4,6-conn and sql topology, respectively. Photoluminescent properties of complex 3 dispersed in various organic solvents were investigated and the results showed that 3 dispersed in methanol could be used as a fluorescent sensor for the detection of acetone. Moreover, thermal and optical properties of the complexes were also studied. - Highlights: • Four new 2D and 3D coordination polymers with 5-tert-butyl isophthalic acid and rigid bis(imidazol-1yl)benzene linkers. • The structural diversity depending on ligands and coordination number of metal centers. • Fluorescent sensor for the detection of acetone.« less

Reactive immunization on complex networks

NASA Astrophysics Data System (ADS)

Alfinito, Eleonora; Beccaria, Matteo; Fachechi, Alberto; Macorini, Guido

2017-01-01

Epidemic spreading on complex networks depends on the topological structure as well as on the dynamical properties of the infection itself. Generally speaking, highly connected individuals play the role of hubs and are crucial to channel information across the network. On the other hand, static topological quantities measuring the connectivity structure are independent of the dynamical mechanisms of the infection. A natural question is therefore how to improve the topological analysis by some kind of dynamical information that may be extracted from the ongoing infection itself. In this spirit, we propose a novel vaccination scheme that exploits information from the details of the infection pattern at the moment when the vaccination strategy is applied. Numerical simulations of the infection process show that the proposed immunization strategy is effective and robust on a wide class of complex networks.

Topology and Oligomerization of Mono- and Oligomeric Proteins Regulate Their Half-Lives in the Cell.

PubMed

Mallik, Saurav; Kundu, Sudip

2018-06-05

To find additional structural constraints (besides disordered segments) that regulate protein half-life in the cell, we herein assess the influence of native topology of monomeric and sequestration of oligomeric proteins into multimeric complexes in yeast, human, and mouse. Native topology acts as a molecular marker of globular protein's mechanical resistance and consequently captures their half-life variations on genome scale. Sequestration into multimeric complexes elongates oligomeric protein half-life in the cell, presumably by burying ubiquitinoylation sites and disordered segments required for proteasomal recognition. The latter effect is stronger for proteins associated with multiple complexes and for those binding early during complex self-assembly, including proteins that oligomerize with large proportions of surface buried. After gene duplication, diversification of topology and sequestration into non-identical sets of complexes alter half-lives of paralogous proteins during the course of evolution. Thus, native topology and sequestration into multimeric complexes reflect designing principles of proteins to regulate their half-lives. Copyright © 2018 Elsevier Ltd. All rights reserved.

Topological structures in the equities market network

PubMed Central

Leibon, Gregory; Pauls, Scott; Rockmore, Daniel; Savell, Robert

2008-01-01

We present a new method for articulating scale-dependent topological descriptions of the network structure inherent in many complex systems. The technique is based on “partition decoupled null models,” a new class of null models that incorporate the interaction of clustered partitions into a random model and generalize the Gaussian ensemble. As an application, we analyze a correlation matrix derived from 4 years of close prices of equities in the New York Stock Exchange (NYSE) and National Association of Securities Dealers Automated Quotation (NASDAQ). In this example, we expose (i) a natural structure composed of 2 interacting partitions of the market that both agrees with and generalizes standard notions of scale (e.g., sector and industry) and (ii) structure in the first partition that is a topological manifestation of a well-known pattern of capital flow called “sector rotation.” Our approach gives rise to a natural form of multiresolution analysis of the underlying time series that naturally decomposes the basic data in terms of the effects of the different scales at which it clusters. We support our conclusions and show the robustness of the technique with a successful analysis on a simulated network with an embedded topological structure. The equities market is a prototypical complex system, and we expect that our approach will be of use in understanding a broad class of complex systems in which correlation structures are resident.

Construction of ontology augmented networks for protein complex prediction.

PubMed

Zhang, Yijia; Lin, Hongfei; Yang, Zhihao; Wang, Jian

2013-01-01

Protein complexes are of great importance in understanding the principles of cellular organization and function. The increase in available protein-protein interaction data, gene ontology and other resources make it possible to develop computational methods for protein complex prediction. Most existing methods focus mainly on the topological structure of protein-protein interaction networks, and largely ignore the gene ontology annotation information. In this article, we constructed ontology augmented networks with protein-protein interaction data and gene ontology, which effectively unified the topological structure of protein-protein interaction networks and the similarity of gene ontology annotations into unified distance measures. After constructing ontology augmented networks, a novel method (clustering based on ontology augmented networks) was proposed to predict protein complexes, which was capable of taking into account the topological structure of the protein-protein interaction network, as well as the similarity of gene ontology annotations. Our method was applied to two different yeast protein-protein interaction datasets and predicted many well-known complexes. The experimental results showed that (i) ontology augmented networks and the unified distance measure can effectively combine the structure closeness and gene ontology annotation similarity; (ii) our method is valuable in predicting protein complexes and has higher F1 and accuracy compared to other competing methods.

Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure

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

Klintenberg, M.; Haraldsen, Jason T.; Balatsky, Alexander V.

In this paper, we report a data-mining investigation for the search of topological insulators by examining individual electronic structures for over 60,000 materials. Using a data-mining algorithm, we survey changes in band inversion with and without spin-orbit coupling by screening the calculated electronic band structure for a small gap and a change concavity at high-symmetry points. Overall, we were able to identify a number of topological candidates with varying structures and composition. Lastly, our overall goal is expand the realm of predictive theory into the determination of new and exotic complex materials through the data mining of electronic structure.

Computational Search for Strong Topological Insulators: An Exercise in Data Mining and Electronic Structure

DOE PAGES

Klintenberg, M.; Haraldsen, Jason T.; Balatsky, Alexander V.

2014-06-19

In this paper, we report a data-mining investigation for the search of topological insulators by examining individual electronic structures for over 60,000 materials. Using a data-mining algorithm, we survey changes in band inversion with and without spin-orbit coupling by screening the calculated electronic band structure for a small gap and a change concavity at high-symmetry points. Overall, we were able to identify a number of topological candidates with varying structures and composition. Lastly, our overall goal is expand the realm of predictive theory into the determination of new and exotic complex materials through the data mining of electronic structure.

Topological Band Theory for Non-Hermitian Hamiltonians

NASA Astrophysics Data System (ADS)

Shen, Huitao; Zhen, Bo; Fu, Liang

2018-04-01

We develop the topological band theory for systems described by non-Hermitian Hamiltonians, whose energy spectra are generally complex. After generalizing the notion of gapped band structures to the non-Hermitian case, we classify "gapped" bands in one and two dimensions by explicitly finding their topological invariants. We find nontrivial generalizations of the Chern number in two dimensions, and a new classification in one dimension, whose topology is determined by the energy dispersion rather than the energy eigenstates. We then study the bulk-edge correspondence and the topological phase transition in two dimensions. Different from the Hermitian case, the transition generically involves an extended intermediate phase with complex-energy band degeneracies at isolated "exceptional points" in momentum space. We also systematically classify all types of band degeneracies.

Automated and fast building of three-dimensional RNA structures.

PubMed

Zhao, Yunjie; Huang, Yangyu; Gong, Zhou; Wang, Yanjie; Man, Jianfen; Xiao, Yi

2012-01-01

Building tertiary structures of non-coding RNA is required to understand their functions and design new molecules. Current algorithms of RNA tertiary structure prediction give satisfactory accuracy only for small size and simple topology and many of them need manual manipulation. Here, we present an automated and fast program, 3dRNA, for RNA tertiary structure prediction with reasonable accuracy for RNAs of larger size and complex topology.

Enabling Controlling Complex Networks with Local Topological Information.

PubMed

Li, Guoqi; Deng, Lei; Xiao, Gaoxi; Tang, Pei; Wen, Changyun; Hu, Wuhua; Pei, Jing; Shi, Luping; Stanley, H Eugene

2018-03-15

Complex networks characterize the nature of internal/external interactions in real-world systems including social, economic, biological, ecological, and technological networks. Two issues keep as obstacles to fulfilling control of large-scale networks: structural controllability which describes the ability to guide a dynamical system from any initial state to any desired final state in finite time, with a suitable choice of inputs; and optimal control, which is a typical control approach to minimize the cost for driving the network to a predefined state with a given number of control inputs. For large complex networks without global information of network topology, both problems remain essentially open. Here we combine graph theory and control theory for tackling the two problems in one go, using only local network topology information. For the structural controllability problem, a distributed local-game matching method is proposed, where every node plays a simple Bayesian game with local information and local interactions with adjacent nodes, ensuring a suboptimal solution at a linear complexity. Starring from any structural controllability solution, a minimizing longest control path method can efficiently reach a good solution for the optimal control in large networks. Our results provide solutions for distributed complex network control and demonstrate a way to link the structural controllability and optimal control together.

Topological structure prediction in binary nanoparticle superlattices

DOE PAGES

Travesset, A.

2017-04-27

Systems of spherical nanoparticles with capping ligands have been shown to self-assemble into beautiful superlattices of fascinating structure and complexity. Here, I show that the spherical geometry of the nanoparticle imposes constraints on the nature of the topological defects associated with the capping ligand and that such topological defects control the structure and stability of the superlattices that can be assembled. Furthermore, all of these considerations form the basis for the orbifold topological model (OTM) described in this paper. Finally, the model quantitatively predicts the structure of super-lattices where capping ligands are hydrocarbon chains in excellent agreement with experimental results,more » explains the appearance of low packing fraction lattices as equilibrium, why certain similar structures are more stable (bccAB 6vs. CaB 6, AuCu vs. CsCl, etc.) and many other experimental observations.« less

Silver(I) coordination polymers assembled from flexible cyclotriphosphazene ligand: structures, topologies and investigation of the counteranion effects.

PubMed

Davarcı, Derya; Gür, Rüştü; Beşli, Serap; Şenkuytu, Elif; Zorlu, Yunus

2016-06-01

The reactions of a flexible ligand hexakis(3-pyridyloxy)cyclotriphosphazene (HPCP) with a variety of silver(I) salts (AgX; X = NO3(-), PF6(-), ClO4(-), CH3PhSO3(-), BF4(-) and CF3SO3(-)) afforded six silver(I) coordination polymers, namely {[Ag2(HPCP)]·(NO3)2·H2O}n (1), {[Ag2(HPCP)(CH3CN)]·(PF6)2}n (2), {[Ag2(HPCP)(CH3CN)]·(ClO4)2}n (3), [Ag3(HPCP)(CH3PhSO3)3]n (4), [Ag2(HPCP)(CH3CN)(BF4)2]n (5) and {[Ag(HPCP)]·(CF3SO3)}n (6). All of the isolated crystalline compounds were structurally determined by X-ray crystallography. Changing the counteranions in the reactions, which were conducted under similar conditions of M/L ratio (1:1), temperature and solvent, resulted in structures with different types of topologies. In complexes (1)-(6), the ligand HPCP shows different coordination modes with Ag(I) ions giving two-dimensional layered structures and three-dimensional frameworks with different topologies. Complex (1) displays a new three-dimensional framework adopting a (3,3,6)-connected 3-nodal net with point symbol {4.6(2)}2{4(2).6(10).8(3)}. Complexes (2) and (3) are isomorphous and have a two-dimensional layered structure showing the same 3,6L60 topology with point symbol {4.2(6)}2{4(8).6(6).8}. Complex (4) is a two-dimensional structure incorporating short Ag...Ag argentophilic interactions and has a uninodal 4-connected sql/Shubnikov tetragonal plane net with {4(4).6(2)} topology. Complex (5) exhibits a novel three-dimensional framework and more suprisingly contains twofold interpenetrated honeycomb-like networks, in which the single net has a trinodal (2,3,5)-connected 3-nodal net with point symbol {6(3).8(6).12}{6(3)}{8}. Complex (6) crystallizes in a trigonal crystal system with the space group R\\bar 3 and possesses a three-dimensional polymeric structure showing a binodal (4,6)-connected fsh net with the point symbol (4(3).6(3))2.(4(6).6(6).8(3)). The effect of the counteranions on the formation of coordination polymers is discussed in this study.

VoroTop: Voronoi cell topology visualization and analysis toolkit

NASA Astrophysics Data System (ADS)

Lazar, Emanuel A.

2018-01-01

This paper introduces a new open-source software program called VoroTop, which uses Voronoi topology to analyze local structure in atomic systems. Strengths of this approach include its abilities to analyze high-temperature systems and to characterize complex structure such as grain boundaries. This approach enables the automated analysis of systems and mechanisms previously not possible.

Cd(II)-coordination polymers based on tetracarboxylic acid and diverse bis(imidazole) ligands: Synthesis, structural diversity and photoluminescence properties

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

Arıcı, Mürsel, E-mail: marici@ogu.edu.tr; Yeşilel, Okan Zafer; Taş, Murat

Three new Cd(II)-coordination polymers, namely, ([Cd{sub 2}(μ{sub 6}-ao{sub 2}btc)(μ-1,5-bipe){sub 2}]·2H{sub 2}O){sub n} (1), ([Cd{sub 2}(μ{sub 6}-ao{sub 2}btc)(μ-1,4-bix){sub 2}]{sub n}·2DMF) (2) and ([Cd{sub 2}(μ{sub 8}-abtc)(μ-1,4-betix)]·DMF·H{sub 2}O){sub n} (3) (ao{sub 2}btc=di-oxygenated form of 3,3′,5,5′-azobenzenetetracarboxylate, 1,5-bipe: 1,5-bis(imidazol-1yl)pentane, 1,4-bix=1,4-bis(imidazol-1ylmethyl)benzene, 1,4-betix=1,4-bis(2-ethylimidazol-1ylmethyl)benzene) were synthesized with 3,3′,5,5′-azobenzenetetracarboxylic acid and flexible, semi-flexible and semi-flexible substituted bis(imidazole) linkers. They were characterized by IR spectroscopy, elemental analysis, single-crystal X-ray diffraction, powder X-ray diffractions (PXRD) and thermal analyses (TG/DTA). Complexes 1–3 exhibited structural diversities depending on flexible, semi-flexible and semi-flexible substituted bis(imidazole) ligands. Complex 1 was 2D structure with 3,6L18 topology. Complex 2 had a 3D pillar-layered framework with the raremore » sqc27 topology. When semi-flexible substituted bis(imidazole) linker was used, 3D framework of complex 3 was obtained with the paddlewheel Cd{sub 2}(CO{sub 2}){sub 4}-type binuclear SBU. Moreover, thermal and photoluminescence properties of the complexes were determined in detailed. - Graphical abstract: In this study, three novel Cd(II)-coordination polymers were synthesized with 3,3′,5,5′-azobenzenetetracarboxylic acid and flexible, semi-flexible and semi-flexible substituted bis(imidazole) linkers. They were characterized by IR spectroscopy, elemental analysis, single-crystal X-ray diffraction, powder X-ray diffractions (PXRD) and thermal analyses (TG/DTA). Complexes 1–3 exhibited structural diversities depending on flexible, semi-flexible and semi-flexible substituted bis(imidazole) ligands. Complex 1 was 2D structure with 3,6L18 topology. Complex 2 had a 3D pillar-layered framework with the rare sqc27 topology. When semi-flexible substituted bis(imidazole) linker was used, 3D framework of complex 3 was obtained with the paddlewheel Cd{sub 2}(CO{sub 2}){sub 4}-type binuclear SBU. - Highlights: • Three new Cd(II)-coordination polymers with azobenzenetetracarboxylic acid and diverse bis(imidazole) linkers. • Complex 1 is 2D structure with 3,6L18 topology. • 3D pillar-layered framework of 2 with the rare sqc27 topology. • 3D framework of 3 with the paddlewheel Cd{sub 2}(CO{sub 2}){sub 4}-type SBU.« less

Robustness and percolation of holes in complex networks

NASA Astrophysics Data System (ADS)

Zhou, Andu; Maletić, Slobodan; Zhao, Yi

2018-07-01

Efficient robustness and fault tolerance of complex network is significantly influenced by its connectivity, commonly modeled by the structure of pairwise relations between network elements, i.e., nodes. Nevertheless, aggregations of nodes build higher-order structures embedded in complex network, which may be more vulnerable when the fraction of nodes is removed. The structure of higher-order aggregations of nodes can be naturally modeled by simplicial complexes, whereas the removal of nodes affects the values of topological invariants, like the number of higher-dimensional holes quantified with Betti numbers. Following the methodology of percolation theory, as the fraction of nodes is removed, new holes appear, which have the role of merger between already present holes. In the present article, relationship between the robustness and homological properties of complex network is studied, through relating the graph-theoretical signatures of robustness and the quantities derived from topological invariants. The simulation results of random failures and intentional attacks on networks suggest that the changes of graph-theoretical signatures of robustness are followed by differences in the distribution of number of holes per cluster under different attack strategies. In the broader sense, the results indicate the importance of topological invariants research for obtaining further insights in understanding dynamics taking place over complex networks.

Compatible topologies and parameters for NMR structure determination of carbohydrates by simulated annealing.

PubMed

Feng, Yingang

2017-01-01

The use of NMR methods to determine the three-dimensional structures of carbohydrates and glycoproteins is still challenging, in part because of the lack of standard protocols. In order to increase the convenience of structure determination, the topology and parameter files for carbohydrates in the program Crystallography & NMR System (CNS) were investigated and new files were developed to be compatible with the standard simulated annealing protocols for proteins and nucleic acids. Recalculating the published structures of protein-carbohydrate complexes and glycosylated proteins demonstrates that the results are comparable to the published structures which employed more complex procedures for structure calculation. Integrating the new carbohydrate parameters into the standard structure calculation protocol will facilitate three-dimensional structural study of carbohydrates and glycosylated proteins by NMR spectroscopy.

Compatible topologies and parameters for NMR structure determination of carbohydrates by simulated annealing

PubMed Central

2017-01-01

The use of NMR methods to determine the three-dimensional structures of carbohydrates and glycoproteins is still challenging, in part because of the lack of standard protocols. In order to increase the convenience of structure determination, the topology and parameter files for carbohydrates in the program Crystallography & NMR System (CNS) were investigated and new files were developed to be compatible with the standard simulated annealing protocols for proteins and nucleic acids. Recalculating the published structures of protein-carbohydrate complexes and glycosylated proteins demonstrates that the results are comparable to the published structures which employed more complex procedures for structure calculation. Integrating the new carbohydrate parameters into the standard structure calculation protocol will facilitate three-dimensional structural study of carbohydrates and glycosylated proteins by NMR spectroscopy. PMID:29232406

A study of the Immune Epitope Database for some fungi species using network topological indices.

PubMed

Vázquez-Prieto, Severo; Paniagua, Esperanza; Solana, Hugo; Ubeira, Florencio M; González-Díaz, Humberto

2017-08-01

In the last years, the encryption of system structure information with different network topological indices has been a very active field of research. In the present study, we assembled for the first time a complex network using data obtained from the Immune Epitope Database for fungi species, and we then considered the general topology, the node degree distribution, and the local structure of this network. We also calculated eight node centrality measures for the observed network and compared it with three theoretical models. In view of the results obtained, we may expect that the present approach can become a valuable tool to explore the complexity of this database, as well as for the storage, manipulation, comparison, and retrieval of information contained therein.

Complexity of generic biochemical circuits: topology versus strength of interactions.

PubMed

Tikhonov, Mikhail; Bialek, William

2016-12-06

The historical focus on network topology as a determinant of biological function is still largely maintained today, illustrated by the rise of structure-only approaches to network analysis. However, biochemical circuits and genetic regulatory networks are defined both by their topology and by a multitude of continuously adjustable parameters, such as the strength of interactions between nodes, also recognized as important. Here we present a class of simple perceptron-based Boolean models within which comparing the relative importance of topology versus interaction strengths becomes a quantitatively well-posed problem. We quantify the intuition that for generic networks, optimization of interaction strengths is a crucial ingredient of achieving high complexity, defined here as the number of fixed points the network can accommodate. We propose a new methodology for characterizing the relative role of parameter optimization for topologies of a given class.

Rényi entropies and topological quantum numbers in 2D gapped Dirac materials

NASA Astrophysics Data System (ADS)

Bolívar, Juan Carlos; Romera, Elvira

2017-05-01

New topological quantum numbers are introduced by analyzing complexity measures and relative Rényi entropies in silicene in the presence of perpendicular electric and magnetic fields. These topological quantum numbers characterize the topological insulator and band insulator phases in silicene. In addition, we have found that, these information measures reach extremum values at the charge neutrality points. These results are valid for other 2D gapped Dirac materials analogous to silicene with a buckled honeycomb structure and a significant spin-orbit coupling.

An Adaptive Complex Network Model for Brain Functional Networks

PubMed Central

Gomez Portillo, Ignacio J.; Gleiser, Pablo M.

2009-01-01

Brain functional networks are graph representations of activity in the brain, where the vertices represent anatomical regions and the edges their functional connectivity. These networks present a robust small world topological structure, characterized by highly integrated modules connected sparsely by long range links. Recent studies showed that other topological properties such as the degree distribution and the presence (or absence) of a hierarchical structure are not robust, and show different intriguing behaviors. In order to understand the basic ingredients necessary for the emergence of these complex network structures we present an adaptive complex network model for human brain functional networks. The microscopic units of the model are dynamical nodes that represent active regions of the brain, whose interaction gives rise to complex network structures. The links between the nodes are chosen following an adaptive algorithm that establishes connections between dynamical elements with similar internal states. We show that the model is able to describe topological characteristics of human brain networks obtained from functional magnetic resonance imaging studies. In particular, when the dynamical rules of the model allow for integrated processing over the entire network scale-free non-hierarchical networks with well defined communities emerge. On the other hand, when the dynamical rules restrict the information to a local neighborhood, communities cluster together into larger ones, giving rise to a hierarchical structure, with a truncated power law degree distribution. PMID:19738902

The Topology of Three-Dimensional Symmetric Tensor Fields

NASA Technical Reports Server (NTRS)

Lavin, Yingmei; Levy, Yuval; Hesselink, Lambertus

1994-01-01

We study the topology of 3-D symmetric tensor fields. The goal is to represent their complex structure by a simple set of carefully chosen points and lines analogous to vector field topology. The basic constituents of tensor topology are the degenerate points, or points where eigenvalues are equal to each other. First, we introduce a new method for locating 3-D degenerate points. We then extract the topological skeletons of the eigenvector fields and use them for a compact, comprehensive description of the tensor field. Finally, we demonstrate the use of tensor field topology for the interpretation of the two-force Boussinesq problem.

Dynamic properties of epidemic spreading on finite size complex networks

NASA Astrophysics Data System (ADS)

Li, Ying; Liu, Yang; Shan, Xiu-Ming; Ren, Yong; Jiao, Jian; Qiu, Ben

2005-11-01

The Internet presents a complex topological structure, on which computer viruses can easily spread. By using theoretical analysis and computer simulation methods, the dynamic process of disease spreading on finite size networks with complex topological structure is investigated. On the finite size networks, the spreading process of SIS (susceptible-infected-susceptible) model is a finite Markov chain with an absorbing state. Two parameters, the survival probability and the conditional infecting probability, are introduced to describe the dynamic properties of disease spreading on finite size networks. Our results can help understanding computer virus epidemics and other spreading phenomena on communication and social networks. Also, knowledge about the dynamic character of virus spreading is helpful for adopting immunity policy.

Investigating the Cosmic Web with Topological Data Analysis

NASA Astrophysics Data System (ADS)

Cisewski-Kehe, Jessi; Wu, Mike; Fasy, Brittany; Hellwing, Wojciech; Lovell, Mark; Rinaldo, Alessandro; Wasserman, Larry

2018-01-01

Data exhibiting complicated spatial structures are common in many areas of science (e.g. cosmology, biology), but can be difficult to analyze. Persistent homology is a popular approach within the area of Topological Data Analysis that offers a new way to represent, visualize, and interpret complex data by extracting topological features, which can be used to infer properties of the underlying structures. In particular, TDA may be useful for analyzing the large-scale structure (LSS) of the Universe, which is an intricate and spatially complex web of matter. In order to understand the physics of the Universe, theoretical and computational cosmologists develop large-scale simulations that allow for visualizing and analyzing the LSS under varying physical assumptions. Each point in the 3D data set represents a galaxy or a cluster of galaxies, and topological summaries ("persistent diagrams") can be obtained summarizing the different ordered holes in the data (e.g. connected components, loops, voids).The topological summaries are interesting and informative descriptors of the Universe on their own, but hypothesis tests using the topological summaries would provide a way to make more rigorous comparisons of LSS under different theoretical models. For example, the received cosmological model has cold dark matter (CDM); however, while the case is strong for CDM, there are some observational inconsistencies with this theory. Another possibility is warm dark matter (WDM). It is of interest to see if a CDM Universe and WDM Universe produce LSS that is topologically distinct.We present several possible test statistics for two-sample hypothesis tests using the topological summaries, carryout a simulation study to investigate the suitableness of the proposed test statistics using simulated data from a variation of the Voronoi foam model, and finally we apply the proposed inference framework to WDM vs. CDM cosmological simulation data.

Creation and manipulation of topological states in chiral nematic microspheres

PubMed Central

Orlova, Tetiana; Aßhoff, Sarah Jane; Yamaguchi, Tadatsugu; Katsonis, Nathalie; Brasselet, Etienne

2015-01-01

Topology is a universal concept that is encountered in daily life and is known to determine many static and dynamical properties of matter. Taming and controlling the topology of materials therefore constitutes a contemporary interdisciplinary challenge. Building on the controllable spatial properties of soft matter appears as a relevant strategy to address the challenge, in particular, because it may lead to paradigmatic model systems that allow checking theories experimentally. Here we report experimentally on a wealth of complex free-standing metastable topological architectures at the micron scale, in frustrated chiral nematic droplets. These results support recent works predicting the formation of free-standing knotted and linked disclination structures in confined chiral nematic fluids. We also demonstrate that various kinds of external fields (thermal, electrical and optical) can be used to achieve topological remote control. All this may foster the development of new devices based on topologically structured soft media. PMID:26145716

Creation and manipulation of topological states in chiral nematic microspheres

NASA Astrophysics Data System (ADS)

Orlova, Tetiana; Aßhoff, Sarah Jane; Yamaguchi, Tadatsugu; Katsonis, Nathalie; Brasselet, Etienne

2015-07-01

Topology is a universal concept that is encountered in daily life and is known to determine many static and dynamical properties of matter. Taming and controlling the topology of materials therefore constitutes a contemporary interdisciplinary challenge. Building on the controllable spatial properties of soft matter appears as a relevant strategy to address the challenge, in particular, because it may lead to paradigmatic model systems that allow checking theories experimentally. Here we report experimentally on a wealth of complex free-standing metastable topological architectures at the micron scale, in frustrated chiral nematic droplets. These results support recent works predicting the formation of free-standing knotted and linked disclination structures in confined chiral nematic fluids. We also demonstrate that various kinds of external fields (thermal, electrical and optical) can be used to achieve topological remote control. All this may foster the development of new devices based on topologically structured soft media.

Algebraic Topology of Multi-Brain Connectivity Networks Reveals Dissimilarity in Functional Patterns during Spoken Communications

PubMed Central

Tadić, Bosiljka; Andjelković, Miroslav; Boshkoska, Biljana Mileva; Levnajić, Zoran

2016-01-01

Human behaviour in various circumstances mirrors the corresponding brain connectivity patterns, which are suitably represented by functional brain networks. While the objective analysis of these networks by graph theory tools deepened our understanding of brain functions, the multi-brain structures and connections underlying human social behaviour remain largely unexplored. In this study, we analyse the aggregate graph that maps coordination of EEG signals previously recorded during spoken communications in two groups of six listeners and two speakers. Applying an innovative approach based on the algebraic topology of graphs, we analyse higher-order topological complexes consisting of mutually interwoven cliques of a high order to which the identified functional connections organise. Our results reveal that the topological quantifiers provide new suitable measures for differences in the brain activity patterns and inter-brain synchronisation between speakers and listeners. Moreover, the higher topological complexity correlates with the listener’s concentration to the story, confirmed by self-rating, and closeness to the speaker’s brain activity pattern, which is measured by network-to-network distance. The connectivity structures of the frontal and parietal lobe consistently constitute distinct clusters, which extend across the listener’s group. Formally, the topology quantifiers of the multi-brain communities exceed the sum of those of the participating individuals and also reflect the listener’s rated attributes of the speaker and the narrated subject. In the broader context, the presented study exposes the relevance of higher topological structures (besides standard graph measures) for characterising functional brain networks under different stimuli. PMID:27880802

Multi-attribute integrated measurement of node importance in complex networks.

PubMed

Wang, Shibo; Zhao, Jinlou

2015-11-01

The measure of node importance in complex networks is very important to the research of networks stability and robustness; it also can ensure the security of the whole network. Most researchers have used a single indicator to measure the networks node importance, so that the obtained measurement results only reflect certain aspects of the networks with a loss of information. Meanwhile, because of the difference of networks topology, the nodes' importance should be described by combining the character of the networks topology. Most of the existing evaluation algorithms cannot completely reflect the circumstances of complex networks, so this paper takes into account the degree of centrality, the relative closeness centrality, clustering coefficient, and topology potential and raises an integrated measuring method to measure the nodes' importance. This method can reflect nodes' internal and outside attributes and eliminate the influence of network structure on the node importance. The experiments of karate network and dolphin network show that networks topology structure integrated measure has smaller range of metrical result than a single indicator and more universal. Experiments show that attacking the North American power grid and the Internet network with the method has a faster convergence speed than other methods.

Topological framework for local structure analysis in condensed matter

PubMed Central

Lazar, Emanuel A.; Han, Jian; Srolovitz, David J.

2015-01-01

Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent particles, understanding that structure is a primary objective of condensed matter research. Although perfect crystals are fully described by a set of translation and basis vectors, real-world materials are never perfect, as thermal vibrations and defects introduce significant deviation from ideal order. Meanwhile, liquids and glasses present yet more complexity. A complete understanding of structure thus remains a central, open problem. Here we propose a unified mathematical framework, based on the topology of the Voronoi cell of a particle, for classifying local structure in ordered and disordered systems that is powerful and practical. We explain the underlying reason why this topological description of local structure is better suited for structural analysis than continuous descriptions. We demonstrate the connection of this approach to the behavior of physical systems and explore how crystalline structure is compromised at elevated temperatures. We also illustrate potential applications to identifying defects in plastically deformed polycrystals at high temperatures, automating analysis of complex structures, and characterizing general disordered systems. PMID:26460045

A Comparison of Geographic Information Systems, Complex Networks, and Other Models for Analyzing Transportation Network Topologies

NASA Technical Reports Server (NTRS)

Alexandrov, Natalia (Technical Monitor); Kuby, Michael; Tierney, Sean; Roberts, Tyler; Upchurch, Christopher

2005-01-01

This report reviews six classes of models that are used for studying transportation network topologies. The report is motivated by two main questions. First, what can the "new science" of complex networks (scale-free, small-world networks) contribute to our understanding of transport network structure, compared to more traditional methods? Second, how can geographic information systems (GIS) contribute to studying transport networks? The report defines terms that can be used to classify different kinds of models by their function, composition, mechanism, spatial and temporal dimensions, certainty, linearity, and resolution. Six broad classes of models for analyzing transport network topologies are then explored: GIS; static graph theory; complex networks; mathematical programming; simulation; and agent-based modeling. Each class of models is defined and classified according to the attributes introduced earlier. The paper identifies some typical types of research questions about network structure that have been addressed by each class of model in the literature.

Asymmetry of Hemispheric Network Topology Reveals Dissociable Processes between Functional and Structural Brain Connectome in Community-Living Elders

PubMed Central

Sun, Yu; Li, Junhua; Suckling, John; Feng, Lei

2017-01-01

Human brain is structurally and functionally asymmetrical and the asymmetries of brain phenotypes have been shown to change in normal aging. Recent advances in graph theoretical analysis have showed topological lateralization between hemispheric networks in the human brain throughout the lifespan. Nevertheless, apparent discrepancies of hemispheric asymmetry were reported between the structural and functional brain networks, indicating the potentially complex asymmetry patterns between structural and functional networks in aging population. In this study, using multimodal neuroimaging (resting-state fMRI and structural diffusion tensor imaging), we investigated the characteristics of hemispheric network topology in 76 (male/female = 15/61, age = 70.08 ± 5.30 years) community-dwelling older adults. Hemispheric functional and structural brain networks were obtained for each participant. Graph theoretical approaches were then employed to estimate the hemispheric topological properties. We found that the optimal small-world properties were preserved in both structural and functional hemispheric networks in older adults. Moreover, a leftward asymmetry in both global and local levels were observed in structural brain networks in comparison with a symmetric pattern in functional brain network, suggesting a dissociable process of hemispheric asymmetry between structural and functional connectome in healthy older adults. Finally, the scores of hemispheric asymmetry in both structural and functional networks were associated with behavioral performance in various cognitive domains. Taken together, these findings provide new insights into the lateralized nature of multimodal brain connectivity, highlight the potentially complex relationship between structural and functional brain network alterations, and augment our understanding of asymmetric structural and functional specializations in normal aging. PMID:29209197

Characterization of topological structure on complex networks.

PubMed

Nakamura, Ikuo

2003-10-01

Characterizing the topological structure of complex networks is a significant problem especially from the viewpoint of data mining on the World Wide Web. "Page rank" used in the commercial search engine Google is such a measure of authority to rank all the nodes matching a given query. We have investigated the page-rank distribution of the real Web and a growing network model, both of which have directed links and exhibit a power law distributions of in-degree (the number of incoming links to the node) and out-degree (the number of outgoing links from the node), respectively. We find a concentration of page rank on a small number of nodes and low page rank on high degree regimes in the real Web, which can be explained by topological properties of the network, e.g., network motifs, and connectivities of nearest neighbors.

Electronic structure and acid-base properties of Kojic acid and its dimers. A DFT and quantum topology study

NASA Astrophysics Data System (ADS)

Aziz, Saadullah G.; Alyoubi, Abdulrahman O.; Elroby, Shaaban A.; Hilal, Rifaat H.

2017-10-01

Kojic acid is a polyfunctional heterocyclic compound, with several important reaction centres; it has a wide range of applications in the cosmetic, medicine, food, agriculture and chemical industries. The present study aims at better insight into its electronic structure and bonding characteristics. Thus, density functional theory at the M06-2x /6-311++G** level of theory is used to investigate its ground state electronic and acid-base properties. Protonation and deprotonation enthalpies are computed and analysed. The ability of Kojic acid to form both water complexes and dimers is explored. Several different complexes and dimer structures were examined. Natural bond order and quantum topology features of the charge density were analysed. The origin of the stability of the studied complexes and dimer structures can be traced to hydrogen bonding, π-conjugative and non-covalent dispersive interactions.

Topology optimization of a gas-turbine engine part

NASA Astrophysics Data System (ADS)

Faskhutdinov, R. N.; Dubrovskaya, A. S.; Dongauzer, K. A.; Maksimov, P. V.; Trufanov, N. A.

2017-02-01

One of the key goals of aerospace industry is a reduction of the gas turbine engine weight. The solution of this task consists in the design of gas turbine engine components with reduced weight retaining their functional capabilities. Topology optimization of the part geometry leads to an efficient weight reduction. A complex geometry can be achieved in a single operation with the Selective Laser Melting technology. It should be noted that the complexity of structural features design does not affect the product cost in this case. Let us consider a step-by-step procedure of topology optimization by an example of a gas turbine engine part.

Spacetime representation of topological phononics

NASA Astrophysics Data System (ADS)

Deymier, Pierre A.; Runge, Keith; Lucas, Pierre; Vasseur, Jérôme O.

2018-05-01

Non-conventional topology of elastic waves arises from breaking symmetry of phononic structures either intrinsically through internal resonances or extrinsically via application of external stimuli. We develop a spacetime representation based on twistor theory of an intrinsic topological elastic structure composed of a harmonic chain attached to a rigid substrate. Elastic waves in this structure obey the Klein–Gordon and Dirac equations and possesses spinorial character. We demonstrate the mapping between straight line trajectories of these elastic waves in spacetime and the twistor complex space. The twistor representation of these Dirac phonons is related to their topological and fermion-like properties. The second topological phononic structure is an extrinsic structure composed of a one-dimensional elastic medium subjected to a moving superlattice. We report an analogy between the elastic behavior of this time-dependent superlattice, the scalar quantum field theory and general relativity of two types of exotic particle excitations, namely temporal Dirac phonons and temporal ghost (tachyonic) phonons. These phonons live on separate sides of a two-dimensional frequency space and are delimited by ghost lines reminiscent of the conventional light cone. Both phonon types exhibit spinorial amplitudes that can be measured by mapping the particle behavior to the band structure of elastic waves.

Combined shape and topology optimization for minimization of maximal von Mises stress

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

Lian, Haojie; Christiansen, Asger N.; Tortorelli, Daniel A.

Here, this work shows that a combined shape and topology optimization method can produce optimal 2D designs with minimal stress subject to a volume constraint. The method represents the surface explicitly and discretizes the domain into a simplicial complex which adapts both structural shape and topology. By performing repeated topology and shape optimizations and adaptive mesh updates, we can minimize the maximum von Mises stress using the p-norm stress measure with p-values as high as 30, provided that the stress is calculated with sufficient accuracy.

Combined shape and topology optimization for minimization of maximal von Mises stress

DOE PAGES

Lian, Haojie; Christiansen, Asger N.; Tortorelli, Daniel A.; ...

2017-01-27

Here, this work shows that a combined shape and topology optimization method can produce optimal 2D designs with minimal stress subject to a volume constraint. The method represents the surface explicitly and discretizes the domain into a simplicial complex which adapts both structural shape and topology. By performing repeated topology and shape optimizations and adaptive mesh updates, we can minimize the maximum von Mises stress using the p-norm stress measure with p-values as high as 30, provided that the stress is calculated with sufficient accuracy.

The topology of geology 1: Topological analysis

NASA Astrophysics Data System (ADS)

Thiele, Samuel T.; Jessell, Mark W.; Lindsay, Mark; Ogarko, Vitaliy; Wellmann, J. Florian; Pakyuz-Charrier, Evren

2016-10-01

Topology has been used to characterise and quantify the properties of complex systems in a diverse range of scientific domains. This study explores the concept and applications of topological analysis in geology. We have developed an automatic system for extracting first order 2D topological information from geological maps, and 3D topological information from models built with the Noddy kinematic modelling system, and equivalent analyses should be possible for other implicit modelling systems. A method is presented for describing the spatial and temporal topology of geological models using a set of adjacency relationships that can be expressed as a topology network, thematic adjacency matrix or hive diagram. We define three types of spatial topology (cellular, structural and lithological) that allow us to analyse different aspects of the geology, and then apply them to investigate the geology of the Hamersley Basin, Western Australia.

Structural and functional networks in complex systems with delay.

PubMed

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

Exotic differentiable structures and general relativity

NASA Astrophysics Data System (ADS)

Brans, Carl H.; Randall, Duane

1993-02-01

We review recent developments in differential topology with special concern for their possible significance to physical theories, especially general relativity. In particular we are concerned here with the discovery of the existence of non-standard (“fake” or “exotic”) differentiable structures on topologically simple manifolds such asS 7, ℝ4 andS 3 X ℝ1. Because of the technical difficulties involved in the smooth case, we begin with an easily understood toy example looking at the role which the choice of complex structures plays in the formulation of two-dimensional vacuum electrostatics. We then briefly review the mathematical formalisms involved with differentiable structures on topological manifolds, diffeomorphisms and their significance for physics. We summarize the important work of Milnor, Freedman, Donaldson, and others in developing exotic differentiable structures on well known topological manifolds. Finally, we discuss some of the geometric implications of these results and propose some conjectures on possible physical implications of these new manifolds which have never before been considered as physical models.

Gold nanocrystals with DNA-directed morphologies.

PubMed

Ma, Xingyi; Huh, June; Park, Wounjhang; Lee, Luke P; Kwon, Young Jik; Sim, Sang Jun

2016-09-16

Precise control over the structure of metal nanomaterials is important for developing advanced nanobiotechnology. Assembly methods of nanoparticles into structured blocks have been widely demonstrated recently. However, synthesis of nanocrystals with controlled, three-dimensional structures remains challenging. Here we show a directed crystallization of gold by a single DNA molecular regulator in a sequence-independent manner and its applications in three-dimensional topological controls of crystalline nanostructures. We anchor DNA onto gold nanoseed with various alignments to form gold nanocrystals with defined topologies. Some topologies are asymmetric including pushpin-, star- and biconcave disk-like structures, as well as more complex jellyfish- and flower-like structures. The approach of employing DNA enables the solution-based synthesis of nanocrystals with controlled, three-dimensional structures in a desired direction, and expands the current tools available for designing and synthesizing feature-rich nanomaterials for future translational biotechnology.

Gold nanocrystals with DNA-directed morphologies

NASA Astrophysics Data System (ADS)

Ma, Xingyi; Huh, June; Park, Wounjhang; Lee, Luke P.; Kwon, Young Jik; Sim, Sang Jun

2016-09-01

Precise control over the structure of metal nanomaterials is important for developing advanced nanobiotechnology. Assembly methods of nanoparticles into structured blocks have been widely demonstrated recently. However, synthesis of nanocrystals with controlled, three-dimensional structures remains challenging. Here we show a directed crystallization of gold by a single DNA molecular regulator in a sequence-independent manner and its applications in three-dimensional topological controls of crystalline nanostructures. We anchor DNA onto gold nanoseed with various alignments to form gold nanocrystals with defined topologies. Some topologies are asymmetric including pushpin-, star- and biconcave disk-like structures, as well as more complex jellyfish- and flower-like structures. The approach of employing DNA enables the solution-based synthesis of nanocrystals with controlled, three-dimensional structures in a desired direction, and expands the current tools available for designing and synthesizing feature-rich nanomaterials for future translational biotechnology.

Self-organization in multilayer network with adaptation mechanisms based on competition

NASA Astrophysics Data System (ADS)

Pitsik, Elena N.; Makarov, Vladimir V.; Nedaivozov, Vladimir O.; Kirsanov, Daniil V.; Goremyko, Mikhail V.

2018-04-01

The paper considers the phenomena of competition in multiplex network whose structure evolves corresponding to dynamics of it's elements, forming closed loop of self-learning with the aim to reach the optimal topology. Numerical analysis of proposed model shows that it is possible to obtain scale-invariant structures for corresponding parameters as well as the structures with homogeneous distribution of connections in the layers. Revealed phenomena emerges as the consequence of the self-organization processes related to structure-dynamical selflearning based on homeostasis and homophily, as well as the result of the competition between the network's layers for optimal topology. It was shown that in the mode of partial and cluster synchronization the network reaches scale-free topology of complex nature that is different from layer to layer. However, in the mode of global synchronization the homogeneous topologies on all layer of the network are observed. This phenomenon is tightly connected with the competitive processes that represent themselves as the natural mechanism of reaching the optimal topology of the links in variety of real-world systems.

Coming to Grips with Ambiguity: Ion Mobility-Mass Spectrometry for Protein Quaternary Structure Assignment

NASA Astrophysics Data System (ADS)

Eschweiler, Joseph D.; Frank, Aaron T.; Ruotolo, Brandon T.

2017-10-01

Multiprotein complexes are central to our understanding of cellular biology, as they play critical roles in nearly every biological process. Despite many impressive advances associated with structural characterization techniques, large and highly-dynamic protein complexes are too often refractory to analysis by conventional, high-resolution approaches. To fill this gap, ion mobility-mass spectrometry (IM-MS) methods have emerged as a promising approach for characterizing the structures of challenging assemblies due in large part to the ability of these methods to characterize the composition, connectivity, and topology of large, labile complexes. In this Critical Insight, we present a series of bioinformatics studies aimed at assessing the information content of IM-MS datasets for building models of multiprotein structure. Our computational data highlights the limits of current coarse-graining approaches, and compelled us to develop an improved workflow for multiprotein topology modeling, which we benchmark against a subset of the multiprotein complexes within the PDB. This improved workflow has allowed us to ascertain both the minimal experimental restraint sets required for generation of high-confidence multiprotein topologies, and quantify the ambiguity in models where insufficient IM-MS information is available. We conclude by projecting the future of IM-MS in the context of protein quaternary structure assignment, where we predict that a more complete knowledge of the ultimate information content and ambiguity within such models will undoubtedly lead to applications for a broader array of challenging biomolecular assemblies. [Figure not available: see fulltext.

Reconfigurable optical implementation of quantum complex networks

NASA Astrophysics Data System (ADS)

Nokkala, J.; Arzani, F.; Galve, F.; Zambrini, R.; Maniscalco, S.; Piilo, J.; Treps, N.; Parigi, V.

2018-05-01

Network theory has played a dominant role in understanding the structure of complex systems and their dynamics. Recently, quantum complex networks, i.e. collections of quantum systems arranged in a non-regular topology, have been theoretically explored leading to significant progress in a multitude of diverse contexts including, e.g., quantum transport, open quantum systems, quantum communication, extreme violation of local realism, and quantum gravity theories. Despite important progress in several quantum platforms, the implementation of complex networks with arbitrary topology in quantum experiments is still a demanding task, especially if we require both a significant size of the network and the capability of generating arbitrary topology—from regular to any kind of non-trivial structure—in a single setup. Here we propose an all optical and reconfigurable implementation of quantum complex networks. The experimental proposal is based on optical frequency combs, parametric processes, pulse shaping and multimode measurements allowing the arbitrary control of the number of the nodes (optical modes) and topology of the links (interactions between the modes) within the network. Moreover, we also show how to simulate quantum dynamics within the network combined with the ability to address its individual nodes. To demonstrate the versatility of these features, we discuss the implementation of two recently proposed probing techniques for quantum complex networks and structured environments.

Discovering protein complexes in protein interaction networks via exploring the weak ties effect

PubMed Central

2012-01-01

Background Studying protein complexes is very important in biological processes since it helps reveal the structure-functionality relationships in biological networks and much attention has been paid to accurately predict protein complexes from the increasing amount of protein-protein interaction (PPI) data. Most of the available algorithms are based on the assumption that dense subgraphs correspond to complexes, failing to take into account the inherence organization within protein complex and the roles of edges. Thus, there is a critical need to investigate the possibility of discovering protein complexes using the topological information hidden in edges. Results To provide an investigation of the roles of edges in PPI networks, we show that the edges connecting less similar vertices in topology are more significant in maintaining the global connectivity, indicating the weak ties phenomenon in PPI networks. We further demonstrate that there is a negative relation between the weak tie strength and the topological similarity. By using the bridges, a reliable virtual network is constructed, in which each maximal clique corresponds to the core of a complex. By this notion, the detection of the protein complexes is transformed into a classic all-clique problem. A novel core-attachment based method is developed, which detects the cores and attachments, respectively. A comprehensive comparison among the existing algorithms and our algorithm has been made by comparing the predicted complexes against benchmark complexes. Conclusions We proved that the weak tie effect exists in the PPI network and demonstrated that the density is insufficient to characterize the topological structure of protein complexes. Furthermore, the experimental results on the yeast PPI network show that the proposed method outperforms the state-of-the-art algorithms. The analysis of detected modules by the present algorithm suggests that most of these modules have well biological significance in context of complexes, suggesting that the roles of edges are critical in discovering protein complexes. PMID:23046740

Nonreciprocal lasing in topological cavities of arbitrary geometries

NASA Astrophysics Data System (ADS)

Bahari, Babak; Ndao, Abdoulaye; Vallini, Felipe; El Amili, Abdelkrim; Fainman, Yeshaiahu; Kanté, Boubacar

2017-11-01

Resonant cavities are essential building blocks governing many wave-based phenomena, but their geometry and reciprocity fundamentally limit the integration of optical devices. We report, at telecommunication wavelengths, geometry-independent and integrated nonreciprocal topological cavities that couple stimulated emission from one-way photonic edge states to a selected waveguide output with an isolation ratio in excess of 10 decibels. Nonreciprocity originates from unidirectional edge states at the boundary between photonic structures with distinct topological invariants. Our experimental demonstration of lasing from topological cavities provides the opportunity to develop complex topological circuitry of arbitrary geometries for the integrated and robust generation and transport of photons in classical and quantum regimes.

Critical Point Cancellation in 3D Vector Fields: Robustness and Discussion

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

Skraba, Primoz; Rosen, Paul; Wang, Bei

Vector field topology has been successfully applied to represent the structure of steady vector fields. Critical points, one of the essential components of vector field topology, play an important role in describing the complexity of the extracted structure. Simplifying vector fields via critical point cancellation has practical merit for interpreting the behaviors of complex vector fields such as turbulence. However, there is no effective technique that allows direct cancellation of critical points in 3D. This work fills this gap and introduces the first framework to directly cancel pairs or groups of 3D critical points in a hierarchical manner with amore » guaranteed minimum amount of perturbation based on their robustness, a quantitative measure of their stability. In addition, our framework does not require the extraction of the entire 3D topology, which contains non-trivial separation structures, and thus is computationally effective. Furthermore, our algorithm can remove critical points in any subregion of the domain whose degree is zero and handle complex boundary configurations, making it capable of addressing challenging scenarios that may not be resolved otherwise. Here, we apply our method to synthetic and simulation datasets to demonstrate its effectiveness.« less

Critical Point Cancellation in 3D Vector Fields: Robustness and Discussion.

PubMed

Skraba, Primoz; Rosen, Paul; Wang, Bei; Chen, Guoning; Bhatia, Harsh; Pascucci, Valerio

2016-02-29

Vector field topology has been successfully applied to represent the structure of steady vector fields. Critical points, one of the essential components of vector field topology, play an important role in describing the complexity of the extracted structure. Simplifying vector fields via critical point cancellation has practical merit for interpreting the behaviors of complex vector fields such as turbulence. However, there is no effective technique that allows direct cancellation of critical points in 3D. This work fills this gap and introduces the first framework to directly cancel pairs or groups of 3D critical points in a hierarchical manner with a guaranteed minimum amount of perturbation based on their robustness, a quantitative measure of their stability. In addition, our framework does not require the extraction of the entire 3D topology, which contains non-trivial separation structures, and thus is computationally effective. Furthermore, our algorithm can remove critical points in any subregion of the domain whose degree is zero and handle complex boundary configurations, making it capable of addressing challenging scenarios that may not be resolved otherwise. We apply our method to synthetic and simulation datasets to demonstrate its effectiveness.

Critical Point Cancellation in 3D Vector Fields: Robustness and Discussion

DOE PAGES

Skraba, Primoz; Rosen, Paul; Wang, Bei; ...

2016-02-29

Vector field topology has been successfully applied to represent the structure of steady vector fields. Critical points, one of the essential components of vector field topology, play an important role in describing the complexity of the extracted structure. Simplifying vector fields via critical point cancellation has practical merit for interpreting the behaviors of complex vector fields such as turbulence. However, there is no effective technique that allows direct cancellation of critical points in 3D. This work fills this gap and introduces the first framework to directly cancel pairs or groups of 3D critical points in a hierarchical manner with amore » guaranteed minimum amount of perturbation based on their robustness, a quantitative measure of their stability. In addition, our framework does not require the extraction of the entire 3D topology, which contains non-trivial separation structures, and thus is computationally effective. Furthermore, our algorithm can remove critical points in any subregion of the domain whose degree is zero and handle complex boundary configurations, making it capable of addressing challenging scenarios that may not be resolved otherwise. Here, we apply our method to synthetic and simulation datasets to demonstrate its effectiveness.« less

Trade-offs between robustness and small-world effect in complex networks

PubMed Central

Peng, Guan-Sheng; Tan, Suo-Yi; Wu, Jun; Holme, Petter

2016-01-01

Robustness and small-world effect are two crucial structural features of complex networks and have attracted increasing attention. However, little is known about the relation between them. Here we demonstrate that, there is a conflicting relation between robustness and small-world effect for a given degree sequence. We suggest that the robustness-oriented optimization will weaken the small-world effect and vice versa. Then, we propose a multi-objective trade-off optimization model and develop a heuristic algorithm to obtain the optimal trade-off topology for robustness and small-world effect. We show that the optimal network topology exhibits a pronounced core-periphery structure and investigate the structural properties of the optimized networks in detail. PMID:27853301

Experimental demonstration of topologically protected efficient sound propagation in an acoustic waveguide network

NASA Astrophysics Data System (ADS)

Wei, Qi; Tian, Ye; Zuo, Shu-Yu; Cheng, Ying; Liu, Xiao-Jun

2017-03-01

Acoustic topological states support sound propagation along the boundary in a one-way direction with inherent robustness against defects and disorders, leading to the revolution of the manipulation on acoustic waves. A variety of acoustic topological states relying on circulating fluid, chiral coupling, or temporal modulation have been proposed theoretically. However, experimental demonstration has so far remained a significant challenge, due to the critical limitations such as structural complexity and high losses. Here, we experimentally demonstrate an acoustic anomalous Floquet topological insulator in a waveguide network. The acoustic gapless edge states can be found in the band gap when the waveguides are strongly coupled. The scheme features simple structure and high-energy throughput, leading to the experimental demonstration of efficient and robust topologically protected sound propagation along the boundary. The proposal may offer a unique, promising application for design of acoustic devices in acoustic guiding, switching, isolating, filtering, etc.

Evolving neural networks through augmenting topologies.

PubMed

Stanley, Kenneth O; Miikkulainen, Risto

2002-01-01

An important question in neuroevolution is how to gain an advantage from evolving neural network topologies along with weights. We present a method, NeuroEvolution of Augmenting Topologies (NEAT), which outperforms the best fixed-topology method on a challenging benchmark reinforcement learning task. We claim that the increased efficiency is due to (1) employing a principled method of crossover of different topologies, (2) protecting structural innovation using speciation, and (3) incrementally growing from minimal structure. We test this claim through a series of ablation studies that demonstrate that each component is necessary to the system as a whole and to each other. What results is significantly faster learning. NEAT is also an important contribution to GAs because it shows how it is possible for evolution to both optimize and complexify solutions simultaneously, offering the possibility of evolving increasingly complex solutions over generations, and strengthening the analogy with biological evolution.

Structural complexity, movement bias, and metapopulation extinction risk in dendritic ecological networks

USGS Publications Warehouse

Campbell Grant, Evan H.

2011-01-01

Spatial complexity in metacommunities can be separated into 3 main components: size (i.e., number of habitat patches), spatial arrangement of habitat patches (network topology), and diversity of habitat patch types. Much attention has been paid to lattice-type networks, such as patch-based metapopulations, but interest in understanding ecological networks of alternative geometries is building. Dendritic ecological networks (DENs) include some increasingly threatened ecological systems, such as caves and streams. The restrictive architecture of dendritic ecological networks might have overriding implications for species persistence. I used a modeling approach to investigate how number and spatial arrangement of habitat patches influence metapopulation extinction risk in 2 DENs of different size and topology. Metapopulation persistence was higher in larger networks, but this relationship was mediated by network topology and the dispersal pathways used to navigate the network. Larger networks, especially those with greater topological complexity, generally had lower extinction risk than smaller and less-complex networks, but dispersal bias and magnitude affected the shape of this relationship. Applying these general results to real systems will require empirical data on the movement behavior of organisms and will improve our understanding of the implications of network complexity on population and community patterns and processes.

Bubble Divergences: Sorting out Topology from Cell Structure

NASA Astrophysics Data System (ADS)

Bonzom, Valentin; Smerlak, Matteo

2012-02-01

We conclude our analysis of bubble divergences in the flat spinfoam model. In [arXiv:1008.1476] we showed that the divergence degree of an arbitrary two-complex Gamma can be evaluated exactly by means of twisted cohomology. Here, we specialize this result to the case where Gamma is the two-skeleton of the cell decomposition of a pseudomanifold, and sharpen it with a careful analysis of the cellular and topological structures involved. Moreover, we explain in detail how this approach reproduces all the previous powercounting results for the Boulatov-Ooguri (colored) tensor models, and sheds light on algebraic-topological aspects of Gurau's 1/N expansion.

Effect of three bis-pyridyl-bis-amide ligands with various spacers on the structural diversity of new multifunctional cobalt(II) coordination polymers

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

Lin, Hong-Yan; Lu, Huizhe; Le, Mao

2015-03-15

Three new cobalt(II) coordination polymers [Co{sub 2}(1,4-NDC){sub 2}(3-bpye)(H{sub 2}O)] (1), [Co(1,4-NDC)(3-bpfp)(H{sub 2}O)] (2) and [Co(1,4-NDC)(3-bpcb)] (3) [3-bpye=N,N′-bis(3-pyridinecarboxamide)-1,2-ethane, 3-bpfp=bis(3-pyridylformyl)piperazine, 3-bpcb=N,N′-bis(3-pyridinecarboxamide)-1,4-benzene, and 1,4-H{sub 2}NDC=1,4-naphthalenedicarboxylic acid] have been hydrothermally synthesized. The structures of complexes 1–3 have been determined by X-ray single crystal diffraction analyses and further characterized by infrared spectroscopy (IR), powder X-ray diffraction (PXRD) and thermogravimetric analyses (TGA). Complex 1 is a 3D coordination structure with 8-connected (4{sup 20}.6{sup 8}) topology constructed from 3D [Co{sub 2}(1,4-NDC){sub 2}(H{sub 2}O)]{sub n} framework and bidentate 3-bpye ligands. Complex 2 shows 1D “cage+cage”-like chain formed by 1D [Co{sub 2}(1,4-NDC){sub 2}]{sub n} ribbon chains and [Co{sub 2}(3-bpfp){submore » 2}] loops, which are further linked by hydrogen bonding interactions to form a 3D supramolecular network. Complex 3 displays a 3D coordination network with a 6-connected (4{sup 12}.6{sup 3}) topology based on 2D [Co{sub 2}(1,4-NDC){sub 2}]{sub n} layers and bidentate 3-bpcb bridging ligands. The influences of different bis-pyridyl-bis-amide ligands with various spacers on the structures of title complexes are studied. Moreover, the fluorescent properties, electrochemical behaviors and magnetic properties of complexes 1–3 have been investigated. - Graphical abstract: Three multifunctional cobalt(II) complexes constructed from three bis-pyridyl-bis-amide and 1,4-naphthalenedicarboxylic acid have been hydrothermally synthesized and characterized. The fluorescent, electrochemical and magnetic properties of 1–3 have been investigated. - Highlights: • Three multifunctional cobalt(II) complexes based on various bis-pyridyl-bis-amide ligands. • Complex 1 is a 3D coordination structure with 8-connected (4{sup 20}.6{sup 8}) topology. • Complex 2 is a 1D “cage+cage”-like chain. • Complex 3 is a 3D coordination network with a 6-connected (4{sup 12}.6{sup 3}) topology. • The fluorescent, electrochemical and magnetic properties of 1–3 were reported.« less

Topological Structures in Multiferroics - Domain Walls, Skyrmions and Vortices

DOE PAGES

Seidel, Jan; Vasudevan, Rama K.; Valanoor, Nagarajan

2015-12-15

Topological structures in multiferroic materials have recently received considerable attention because of their potential use as nanoscale functional elements. Their reduced size in conjunction with exotic arrangement of the ferroic order parameter and potential order parameter coupling allows for emergent and unexplored phenomena in condensed matter and functional materials systems. This will lead to exciting new fundamental discoveries as well as application concepts that exploit their response to external stimuli such as mechanical strain, electric and magnetic fields. In this review we capture the current development of this rapidly moving field with specific emphasis on key achievements that have castmore » light on how such topological structures in multiferroic materials systems can be exploited for use in complex oxide nanoelectronics and spintronics.« less

Visualizing nD Point Clouds as Topological Landscape Profiles to Guide Local Data Analysis

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

Oesterling, Patrick; Heine, Christian; Weber, Gunther H.

2012-05-04

Analyzing high-dimensional point clouds is a classical challenge in visual analytics. Traditional techniques, such as projections or axis-based techniques, suffer from projection artifacts, occlusion, and visual complexity.We propose to split data analysis into two parts to address these shortcomings. First, a structural overview phase abstracts data by its density distribution. This phase performs topological analysis to support accurate and non-overlapping presentation of the high-dimensional cluster structure as a topological landscape profile. Utilizing a landscape metaphor, it presents clusters and their nesting as hills whose height, width, and shape reflect cluster coherence, size, and stability, respectively. A second local analysis phasemore » utilizes this global structural knowledge to select individual clusters or point sets for further, localized data analysis. Focusing on structural entities significantly reduces visual clutter in established geometric visualizations and permits a clearer, more thorough data analysis. In conclusion, this analysis complements the global topological perspective and enables the user to study subspaces or geometric properties, such as shape.« less

Solvent-regulated assemblies of four Zn(II) coordination polymers constructed by flexible tetracarboxylates and pyridyl ligands

NASA Astrophysics Data System (ADS)

Fang, Kang; He, Xiang; Shao, Min; Li, Ming-Xing

2016-08-01

Four unique complexes with diverse coordination architectures were synthesized upon complexation of 5,5-(1,4-phenylenebis (methylene))bis (oxy)- diisophthalic acid (H4L) with zinc ions by using different solvent. namely, {[Zn(H2L) (bpp)]·DEF}n (1), {[Zn2(L) (bpp)2]·4H2O}n (2), {[Zn2(L) (pdp)2]·3H2O·DEF}n (3), {[Zn2(L) (pdp)2].4H2O}n (4). Complexes 1,2 and 3,4 are obtained by varying solvents to control their structures. The size of solvent molecular plays an important role to control different structure of these compounds. Compound 1 is 2D waved framework with (4, 4) grid layer as sql topology. Compound 3 displays a (4,6)-connected 2-nodal net with a fsc topology. Compounds 2 and 4 are all three-dimensional network simplified as (4,4)-connected 2-nodal net with a bbf topology. The photochemical properties of compounds 1-4 were tested in the solid state at room temperature, owing to their strong luminescent emissions, complexes 1-4 are good candidates for photoactive materials.

Topological Behavior of Plasmid DNA

PubMed Central

Higgins, N. Patrick; Vologodskii, Alexander V.

2015-01-01

The discovery of the B-form structure of DNA by Watson and Crick led to an explosion of research on nucleic acids in the fields of biochemistry, biophysics, and genetics. Powerful techniques were developed to reveal a myriad of different structural conformations that change B-DNA as it is transcribed, replicated, and recombined and as sister chromosomes are moved into new daughter cell compartments during cell division. This article links the original discoveries of superhelical structure and molecular topology to non-B form DNA structure and contemporary biochemical and biophysical techniques. The emphasis is on the power of plasmids for studying DNA structure and function. The conditions that trigger the formation of alternative DNA structures such as left-handed Z-DNA, inter- and intra-molecular triplexes, triple-stranded DNA, and linked catenanes and hemicatenanes are explained. The DNA dynamics and topological issues are detailed for stalled replication forks and for torsional and structural changes on DNA in front of and behind a transcription complex and a replisome. The complex and interconnected roles of topoisomerases and abundant small nucleoid association proteins are explained. And methods are described for comparing in vivo and in vitro reactions to probe and understand the temporal pathways of DNA and chromosome chemistry that occur inside living cells. PMID:26104708

Aberrant Global and Regional Topological Organization of the Fractional Anisotropy-weighted Brain Structural Networks in Major Depressive Disorder

PubMed Central

Chen, Jian-Huai; Yao, Zhi-Jian; Qin, Jiao-Long; Yan, Rui; Hua, Ling-Ling; Lu, Qing

2016-01-01

Background: Most previous neuroimaging studies have focused on the structural and functional abnormalities of local brain regions in major depressive disorder (MDD). Moreover, the exactly topological organization of networks underlying MDD remains unclear. This study examined the aberrant global and regional topological patterns of the brain white matter networks in MDD patients. Methods: The diffusion tensor imaging data were obtained from 27 patients with MDD and 40 healthy controls. The brain fractional anisotropy-weighted structural networks were constructed, and the global network and regional nodal metrics of the networks were explored by the complex network theory. Results: Compared with the healthy controls, the brain structural network of MDD patients showed an intact small-world topology, but significantly abnormal global network topological organization and regional nodal characteristic of the network in MDD were found. Our findings also indicated that the brain structural networks in MDD patients become a less strongly integrated network with a reduced central role of some key brain regions. Conclusions: All these resulted in a less optimal topological organization of networks underlying MDD patients, including an impaired capability of local information processing, reduced centrality of some brain regions and limited capacity to integrate information across different regions. Thus, these global network and regional node-level aberrations might contribute to understanding the pathogenesis of MDD from the view of the brain network. PMID:26960371

A series of transition metal-organic frameworks based on a bipyridinium carboxylate ligand: Syntheses, structures and photoluminescent properties

NASA Astrophysics Data System (ADS)

Pei, Ru-Bo; Cao, Ming-Yang; Li, Lin-Ke; Dong, Xi-Yan; Zang, Shuang-Quan

2017-09-01

Based on a bipyridinium carboxylate ligand 1-(3,5-dicarboxy)-benzyl-1,2-di(pyridine-4-yl)ethylene chloride (H2L+Cl-), eight transition metal coordination polymers, namely, {[Zn(L)Cl]ṡ4H2O}n (1), {[Zn(L)H2O]ṡNO3ṡ2H2O}n (2), {[Zn(L) (H2O)]ṡ(NO3)0.5ṡ(Cl)0.5ṡ2H2O}n (3), {[Cd(L)(H2O)(NO3)]ṡ2H2O}n (4), {[Cd1.5(L) (Cl)2]ṡ2H2O}n (5), {[Cu(L)(H2O)]ṡNO3ṡH2O}n (6), {[Cu(HL)2(H2O)2]·Cl2·6H2O}n (7) and {[Ni(L)(H2O)Cl]ṡ4H2O}n (8) have been synthesized and characterized by single-crystal X-ray diffraction analyses. Complexes 1 and 8 display 2D wave-like layer structures with a 3-connected 63 topology. Complexes 2 and 6 demonstrate 3D 2-fold interpenetrating frameworks with uninodal, 3-connected (10,3)-d utp-topology. Another pair of 3D 2-fold interpenetrating frameworks 3 and 4 possess 3-connected, uninodal 103ThSi2 (ths)-topology. Complex 5 shows a 2D layer structure based on the extending of trinuclear Cd(II) subunits. Complex 7 presents 1D double-chain structure, in which the central Cu(II) ions are connected by the partially deprotonated ligand HL. Additionally, powder X-ray diffractions (PXRD) and thermogravimetric analyses of complexes 1-8, as well as the solid-state luminescent properties of d10 metal complexes 1-4 at room temperature have also been discussed.

Preparations, structures and properties of heterobimetallic complexes based on tetrahydrofuran-2,3,4,5-tetracarboxylate

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

Jia, Tian-Jing; Li, Shu-Mu; Cao, Wei

2013-05-01

Transition heterobimetallic metal-organic frameworks based on tetrahydrofuran-2,3,4,5-tetracarboxylicate (FTA), namely [M(H₂O)₆][Cu₂M(FTA)₂(H₂O)₂]·4H₂O [M=Mn (1), Co (2)], and [CuZn(FTA)(H₂O)₅]·H₂O (3) have been synthesized and characterized. Single-crystal X-ray diffraction indicates that complexes 1 and 2 are isomorphic. In 1 and 2, FTA ligand links the metal ions to a 2-D wave-like negative-charged layer with a topology of (4;6²)₂(4;6³;8²)₂(6). They possess 1-D channels with [M(H₂O)₆]²⁺ and lattice water molecules enclathrated. While in the complex 3, Cu²⁺ and Zn²⁺ ions are bridged by FTA to a 2-D neutral layer structure with a (8)₂(8⁴;12²) topology. Magnetic properties of 1–3 were analyzed in connection with their structures, whichmore » show that there exist weak antiferromagnetic interactions between metal ions. - Graphical abstract: Three heterobimetallic MOFs were constructed through the size-selectivity of TFA coordination sites for different transition metal ions based on the concept of “Hard and Soft Acids and Bases”. Highlights: • Complexes 1 and 3 contain 2-D wave-like negative-charged layers. • Complex 2 is a 2-D neutral layer structure with a (8)₂(8⁴;12²) topology. • Complexes 1–3 are the first example of heterobimetallic MOFs based on FTA. • The coordination sites of FTA show size-selectivity to metal ions.« less

Hamiltonian dynamics for complex food webs

NASA Astrophysics Data System (ADS)

Kozlov, Vladimir; Vakulenko, Sergey; Wennergren, Uno

2016-03-01

We investigate stability and dynamics of large ecological networks by introducing classical methods of dynamical system theory from physics, including Hamiltonian and averaging methods. Our analysis exploits the topological structure of the network, namely the existence of strongly connected nodes (hubs) in the networks. We reveal new relations between topology, interaction structure, and network dynamics. We describe mechanisms of catastrophic phenomena leading to sharp changes of dynamics and hence completely altering the ecosystem. We also show how these phenomena depend on the structure of interaction between species. We can conclude that a Hamiltonian structure of biological interactions leads to stability and large biodiversity.

Microfluidic neurite guidance to study structure-function relationships in topologically-complex population-based neural networks.

PubMed

Honegger, Thibault; Thielen, Moritz I; Feizi, Soheil; Sanjana, Neville E; Voldman, Joel

2016-06-22

The central nervous system is a dense, layered, 3D interconnected network of populations of neurons, and thus recapitulating that complexity for in vitro CNS models requires methods that can create defined topologically-complex neuronal networks. Several three-dimensional patterning approaches have been developed but none have demonstrated the ability to control the connections between populations of neurons. Here we report a method using AC electrokinetic forces that can guide, accelerate, slow down and push up neurites in un-modified collagen scaffolds. We present a means to create in vitro neural networks of arbitrary complexity by using such forces to create 3D intersections of primary neuronal populations that are plated in a 2D plane. We report for the first time in vitro basic brain motifs that have been previously observed in vivo and show that their functional network is highly decorrelated to their structure. This platform can provide building blocks to reproduce in vitro the complexity of neural circuits and provide a minimalistic environment to study the structure-function relationship of the brain circuitry.

Microfluidic neurite guidance to study structure-function relationships in topologically-complex population-based neural networks

NASA Astrophysics Data System (ADS)

Honegger, Thibault; Thielen, Moritz I.; Feizi, Soheil; Sanjana, Neville E.; Voldman, Joel

2016-06-01

The central nervous system is a dense, layered, 3D interconnected network of populations of neurons, and thus recapitulating that complexity for in vitro CNS models requires methods that can create defined topologically-complex neuronal networks. Several three-dimensional patterning approaches have been developed but none have demonstrated the ability to control the connections between populations of neurons. Here we report a method using AC electrokinetic forces that can guide, accelerate, slow down and push up neurites in un-modified collagen scaffolds. We present a means to create in vitro neural networks of arbitrary complexity by using such forces to create 3D intersections of primary neuronal populations that are plated in a 2D plane. We report for the first time in vitro basic brain motifs that have been previously observed in vivo and show that their functional network is highly decorrelated to their structure. This platform can provide building blocks to reproduce in vitro the complexity of neural circuits and provide a minimalistic environment to study the structure-function relationship of the brain circuitry.

Topology-generating interfacial pattern formation during liquid metal dealloying

DOE PAGES

Geslin, Pierre -Antoine; McCue, Ian; Gaskey, Bernard; ...

2015-11-19

Liquid metal dealloying has emerged as a novel technique to produce topologically complex nanoporous and nanocomposite structures with ultra-high interfacial area and other unique properties relevant for diverse material applications. This process is empirically known to require the selective dissolution of one element of a multicomponent solid alloy into a liquid metal to obtain desirable structures. However, how structures form is not known. Here we demonstrate, using mesoscale phase-field modelling and experiments, that nano/microstructural pattern formation during dealloying results from the interplay of (i) interfacial spinodal decomposition, forming compositional domain structures enriched in the immiscible element, and (ii) diffusion-coupled growthmore » of the enriched solid phase and the liquid phase into the alloy. We highlight how those two basic mechanisms interact to yield a rich variety of topologically disconnected and connected structures. Furthermore, we deduce scaling laws governing microstructural length scales and dealloying kinetics.« less

Topology-generating interfacial pattern formation during liquid metal dealloying.

PubMed

Geslin, Pierre-Antoine; McCue, Ian; Gaskey, Bernard; Erlebacher, Jonah; Karma, Alain

2015-11-19

Liquid metal dealloying has emerged as a novel technique to produce topologically complex nanoporous and nanocomposite structures with ultra-high interfacial area and other unique properties relevant for diverse material applications. This process is empirically known to require the selective dissolution of one element of a multicomponent solid alloy into a liquid metal to obtain desirable structures. However, how structures form is not known. Here we demonstrate, using mesoscale phase-field modelling and experiments, that nano/microstructural pattern formation during dealloying results from the interplay of (i) interfacial spinodal decomposition, forming compositional domain structures enriched in the immiscible element, and (ii) diffusion-coupled growth of the enriched solid phase and the liquid phase into the alloy. We highlight how those two basic mechanisms interact to yield a rich variety of topologically disconnected and connected structures. Moreover, we deduce scaling laws governing microstructural length scales and dealloying kinetics.

Optomechanical performance of 3D-printed mirrors with embedded cooling channels and substructures

NASA Astrophysics Data System (ADS)

Mici, Joni; Rothenberg, Bradley; Brisson, Erik; Wicks, Sunny; Stubbs, David M.

2015-09-01

Advances in 3D printing technology allow for the manufacture of topologically complex parts not otherwise feasible through conventional manufacturing methods. Maturing metal and ceramic 3D printing technologies are becoming more adept at printing complex shapes, enabling topologically intricate mirror substrates. One application area that can benefit from additive manufacturing is reflective optics used in high energy laser (HEL) systems that require materials with a low coefficient of thermal expansion (CTE), high specific stiffness, and (most importantly) high thermal conductivity to effectively dissipate heat from the optical surface. Currently, the limits of conventional manufacturing dictate the topology of HEL optics to be monolithic structures that rely on passive cooling mechanisms and high reflectivity coatings to withstand laser damage. 3D printing enables the manufacture of embedded cooling channels in metallic mirror substrates to allow for (1) active cooling and (2) tunable structures. This paper describes the engineering and analysis of an actively cooled composite optical structure to demonstrate the potential of 3D printing on the improvement of optomechanical systems.

Widespread spin polarization effects in photoemission from topological insulators

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

Jozwiak, C.; Chen, Y. L.; Fedorov, A. V.

2011-06-22

High-resolution spin- and angle-resolved photoemission spectroscopy (spin-ARPES) was performed on the three-dimensional topological insulator Bi{sub 2}Se{sub 3} using a recently developed high-efficiency spectrometer. The topological surface state's helical spin structure is observed, in agreement with theoretical prediction. Spin textures of both chiralities, at energies above and below the Dirac point, are observed, and the spin structure is found to persist at room temperature. The measurements reveal additional unexpected spin polarization effects, which also originate from the spin-orbit interaction, but are well differentiated from topological physics by contrasting momentum and photon energy and polarization dependencies. These observations demonstrate significant deviations ofmore » photoelectron and quasiparticle spin polarizations. Our findings illustrate the inherent complexity of spin-resolved ARPES and demonstrate key considerations for interpreting experimental results.« less

Deterministic ripple-spreading model for complex networks.

PubMed

Hu, Xiao-Bing; Wang, Ming; Leeson, Mark S; Hines, Evor L; Di Paolo, Ezequiel

2011-04-01

This paper proposes a deterministic complex network model, which is inspired by the natural ripple-spreading phenomenon. The motivations and main advantages of the model are the following: (i) The establishment of many real-world networks is a dynamic process, where it is often observed that the influence of a few local events spreads out through nodes, and then largely determines the final network topology. Obviously, this dynamic process involves many spatial and temporal factors. By simulating the natural ripple-spreading process, this paper reports a very natural way to set up a spatial and temporal model for such complex networks. (ii) Existing relevant network models are all stochastic models, i.e., with a given input, they cannot output a unique topology. Differently, the proposed ripple-spreading model can uniquely determine the final network topology, and at the same time, the stochastic feature of complex networks is captured by randomly initializing ripple-spreading related parameters. (iii) The proposed model can use an easily manageable number of ripple-spreading related parameters to precisely describe a network topology, which is more memory efficient when compared with traditional adjacency matrix or similar memory-expensive data structures. (iv) The ripple-spreading model has a very good potential for both extensions and applications.

Band warping, band non-parabolicity, and Dirac points in electronic and lattice structures

NASA Astrophysics Data System (ADS)

Resca, Lorenzo; Mecholsky, Nicholas A.; Pegg, Ian L.

2017-10-01

We illustrate at a fundamental level the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. We point out a robust presence of pairs of topologically induced Dirac points in a primitive-rectangular lattice using a p-type tight-binding approximation. We analyze two-dimensional primitive-rectangular and square Bravais lattices with implications that are expected to generalize to more complex structures. Band warping is shown to arise at the onset of a singular transition to a crystal lattice with a larger symmetry group, which allows the possibility of irreducible representations of higher dimensions, hence band degeneracy, at special symmetry points in reciprocal space. Band warping is incompatible with a multi-dimensional Taylor series expansion, whereas band non-parabolicities are associated with multi-dimensional Taylor series expansions to all orders. Still band non-parabolicities may merge into band warping at the onset of a larger symmetry group. Remarkably, while still maintaining a clear connection with that merging, band non-parabolicities may produce pairs of conical intersections at relatively low-symmetry points. Apparently, such conical intersections are robustly maintained by global topology requirements, rather than any local symmetry protection. For two p-type tight-binding bands, we find such pairs of conical intersections drifting along the edges of restricted Brillouin zones of primitive-rectangular Bravais lattices as lattice constants vary relatively to each other, until these conical intersections merge into degenerate warped bands at high-symmetry points at the onset of a square lattice. The conical intersections that we found appear to have similar topological characteristics as Dirac points extensively studied in graphene and other topological insulators, even though our conical intersections have none of the symmetry complexity and protection afforded by the latter more complex structures.

TopMaker: Technique Developed for Automatic Multiblock Topology Generation Using the Medial Axis

NASA Technical Reports Server (NTRS)

Rigby, David L.

2004-01-01

The TopMaker technique was developed in an effort to reduce the time required for grid generation in complex numerical studies. Topology generation accounts for much of the man-hours required for structured multiblock grids. With regard to structured multiblock grids, topology refers to how the blocks are arranged and connected. A two-dimensional multiblock topology generation technique has been developed at the NASA Glenn Research Center. Very general configurations can be addressed by the technique. A configuration is defined by a collection of non-intersecting closed curves, which will be referred to as loops. More than a single loop implies that holes exist in the domain, which poses no problem. This technique requires only the medial vertices and the touch points that define each vertex. From the information about the medial vertices, the connectivity between medial vertices is generated. The physical shape of the medial edge is not required. By applying a few simple rules to each medial edge, a multiblock topology can be generated without user intervention. The resulting topologies contain only the level of complexity dictated by the configurations. Grid lines remain attached to the boundary except at sharp concave turns, where a change in index family is introduced as would be desired. Keeping grid lines attached to the boundary is especially important in computational fluid dynamics, where highly clustered grids are used near no-slip boundaries. This technique is simple and robust and can easily be incorporated into the overall grid-generation process.

Sensor-Topology Based Simplicial Complex Reconstruction from Mobile Laser Scanning

NASA Astrophysics Data System (ADS)

Guinard, S.; Vallet, B.

2018-05-01

We propose a new method for the reconstruction of simplicial complexes (combining points, edges and triangles) from 3D point clouds from Mobile Laser Scanning (MLS). Our main goal is to produce a reconstruction of a scene that is adapted to the local geometry of objects. Our method uses the inherent topology of the MLS sensor to define a spatial adjacency relationship between points. We then investigate each possible connexion between adjacent points and filter them by searching collinear structures in the scene, or structures perpendicular to the laser beams. Next, we create triangles for each triplet of self-connected edges. Last, we improve this method with a regularization based on the co-planarity of triangles and collinearity of remaining edges. We compare our results to a naive simplicial complexes reconstruction based on edge length.

Homeostatic structural plasticity can account for topology changes following deafferentation and focal stroke.

PubMed

Butz, Markus; Steenbuck, Ines D; van Ooyen, Arjen

2014-01-01

After brain lesions caused by tumors or stroke, or after lasting loss of input (deafferentation), inter- and intra-regional brain networks respond with complex changes in topology. Not only areas directly affected by the lesion but also regions remote from the lesion may alter their connectivity-a phenomenon known as diaschisis. Changes in network topology after brain lesions can lead to cognitive decline and increasing functional disability. However, the principles governing changes in network topology are poorly understood. Here, we investigated whether homeostatic structural plasticity can account for changes in network topology after deafferentation and brain lesions. Homeostatic structural plasticity postulates that neurons aim to maintain a desired level of electrical activity by deleting synapses when neuronal activity is too high and by providing new synaptic contacts when activity is too low. Using our Model of Structural Plasticity, we explored how local changes in connectivity induced by a focal loss of input affected global network topology. In accordance with experimental and clinical data, we found that after partial deafferentation, the network as a whole became more random, although it maintained its small-world topology, while deafferentated neurons increased their betweenness centrality as they rewired and returned to the homeostatic range of activity. Furthermore, deafferentated neurons increased their global but decreased their local efficiency and got longer tailed degree distributions, indicating the emergence of hub neurons. Together, our results suggest that homeostatic structural plasticity may be an important driving force for lesion-induced network reorganization and that the increase in betweenness centrality of deafferentated areas may hold as a biomarker for brain repair.

Topology of foreign exchange markets using hierarchical structure methods

NASA Astrophysics Data System (ADS)

Naylor, Michael J.; Rose, Lawrence C.; Moyle, Brendan J.

2007-08-01

This paper uses two physics derived hierarchical techniques, a minimal spanning tree and an ultrametric hierarchical tree, to extract a topological influence map for major currencies from the ultrametric distance matrix for 1995-2001. We find that these two techniques generate a defined and robust scale free network with meaningful taxonomy. The topology is shown to be robust with respect to method, to time horizon and is stable during market crises. This topology, appropriately used, gives a useful guide to determining the underlying economic or regional causal relationships for individual currencies and to understanding the dynamics of exchange rate price determination as part of a complex network.

On the generality of the topological theory of visual shape perception.

PubMed

Kanbe, Fumio

2013-01-01

This study used a series of six closely related experiments to examine whether individuals use topological structures to discriminate figures. Strict control was exerted over the selection of stimuli, which were a specific type of randomly generated lined figures that can be classified using isomorphic sets defined by graph theory. Any two figures within an isomorphic set possessed the same topological structure. The experiments described here used a same/different discrimination task with simultaneously presented pairs of figures: (a) identical pairs (Id pairs), in which each pair of figures had the same topological and superficial properties; (b) nonidentical and isomorphic pairs (Iso pairs), in which each pair had the same topological but different superficial properties; and (c) nonidentical and nonisomorphic pairs (Noniso pairs), in which each pair had different topological properties. Within these experiments I varied the conditions related to the intersecting line segments, presentation of points defining each figure, figure complexity, stimulus aspect ratios, and the parity of the total line-segment lengths between the figures in each pair. These variations showed that the latencies for making accurate discriminations were shorter for Noniso pairs than for Iso pairs, suggesting that individuals are sensitive to topology when distinguishing figures.

Zn/Cd/Cu- frameworks constructed by 3,3‧-diphenyldicarboxylate and 1,4-bis(1,2,4-triazol-1-yl)butane: Syntheses, structure, luminescence and luminescence sensing for metal ion in aqueous medium

NASA Astrophysics Data System (ADS)

Zhang, Mei-Na; Fan, Ting-Ting; Wang, Qiu-Shuang; Han, Hong-Liang; Li, Xia

2018-02-01

Three metal-organic frameworks (MOFs), [M(dpdc)(btb)0.5]n (M = Zn 1, Cd 2; dpdc = 3,3‧-diphenyldicarboxylate and btb = 1,4-bis(1,2,4-triazol-1-yl)butane) and [Cu3(dpdc)3(btb)2]n (3) were prepared and structurally determined. 1 is a 2D structure with the topology of {33·47·54·6}, while 2 possesses a 3D framework with the {312·429·514} topology. Complex 3 displays a 3D framework with the topology of {315.435.55}2{36.48.512.6.7}. 1-2 exhibit intense blue luminescence and high stability in water, which make them highly promising candidates as sensors using in aqueous medium. Complex 1 is a potential bi-functional chemosensor for Fe3+ and Al3+ ions while 2 displays a selective sensing ability to Fe3+ ion. Quenching mechanism of Fe3+ on the luminescence of 1-2 is attributed to the charge transfer process LMCT. 1 and 2 have same compositions but have different structures, thermally stabilities and different luminescence sensing functions. The relationship between MOF structures and luminescence sensing toward metal ions are further discussed.

Majorana fermions and orthogonal complex structures

NASA Astrophysics Data System (ADS)

Calderón-García, J. S.; Reyes-Lega, A. F.

2018-05-01

Ground states of quadratic Hamiltonians for fermionic systems can be characterized in terms of orthogonal complex structures. The standard way in which such Hamiltonians are diagonalized makes use of a certain “doubling” of the Hilbert space. In this work, we show that this redundancy in the Hilbert space can be completely lifted if the relevant orthogonal structure is taken into account. Such an approach allows for a treatment of Majorana fermions which is both physically and mathematically transparent. Furthermore, an explicit connection between orthogonal complex structures and the topological ℤ2-invariant is given.

Geometry of complex networks and topological centrality

NASA Astrophysics Data System (ADS)

Ranjan, Gyan; Zhang, Zhi-Li

2013-09-01

We explore the geometry of complex networks in terms of an n-dimensional Euclidean embedding represented by the Moore-Penrose pseudo-inverse of the graph Laplacian (L). The squared distance of a node i to the origin in this n-dimensional space (lii+), yields a topological centrality index, defined as C∗(i)=1/lii+. In turn, the sum of reciprocals of individual node centralities, ∑i1/C∗(i)=∑ilii+, or the trace of L, yields the well-known Kirchhoff index (K), an overall structural descriptor for the network. To put into context this geometric definition of centrality, we provide alternative interpretations of the proposed indices that connect them to meaningful topological characteristics - first, as forced detour overheads and frequency of recurrences in random walks that has an interesting analogy to voltage distributions in the equivalent electrical network; and then as the average connectedness of i in all the bi-partitions of the graph. These interpretations respectively help establish the topological centrality (C∗(i)) of node i as a measure of its overall position as well as its overall connectedness in the network; thus reflecting the robustness of i to random multiple edge failures. Through empirical evaluations using synthetic and real world networks, we demonstrate how the topological centrality is better able to distinguish nodes in terms of their structural roles in the network and, along with Kirchhoff index, is appropriately sensitive to perturbations/re-wirings in the network.

Multiresolution Distance Volumes for Progressive Surface Compression

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

Laney, D E; Bertram, M; Duchaineau, M A

2002-04-18

We present a surface compression method that stores surfaces as wavelet-compressed signed-distance volumes. Our approach enables the representation of surfaces with complex topology and arbitrary numbers of components within a single multiresolution data structure. This data structure elegantly handles topological modification at high compression rates. Our method does not require the costly and sometimes infeasible base mesh construction step required by subdivision surface approaches. We present several improvements over previous attempts at compressing signed-distance functions, including an 0(n) distance transform, a zero set initialization method for triangle meshes, and a specialized thresholding algorithm. We demonstrate the potential of sampled distancemore » volumes for surface compression and progressive reconstruction for complex high genus surfaces.« less

Accurate Classification of RNA Structures Using Topological Fingerprints

PubMed Central

Li, Kejie; Gribskov, Michael

2016-01-01

While RNAs are well known to possess complex structures, functionally similar RNAs often have little sequence similarity. While the exact size and spacing of base-paired regions vary, functionally similar RNAs have pronounced similarity in the arrangement, or topology, of base-paired stems. Furthermore, predicted RNA structures often lack pseudoknots (a crucial aspect of biological activity), and are only partially correct, or incomplete. A topological approach addresses all of these difficulties. In this work we describe each RNA structure as a graph that can be converted to a topological spectrum (RNA fingerprint). The set of subgraphs in an RNA structure, its RNA fingerprint, can be compared with the fingerprints of other RNA structures to identify and correctly classify functionally related RNAs. Topologically similar RNAs can be identified even when a large fraction, up to 30%, of the stems are omitted, indicating that highly accurate structures are not necessary. We investigate the performance of the RNA fingerprint approach on a set of eight highly curated RNA families, with diverse sizes and functions, containing pseudoknots, and with little sequence similarity–an especially difficult test set. In spite of the difficult test set, the RNA fingerprint approach is very successful (ROC AUC > 0.95). Due to the inclusion of pseudoknots, the RNA fingerprint approach both covers a wider range of possible structures than methods based only on secondary structure, and its tolerance for incomplete structures suggests that it can be applied even to predicted structures. Source code is freely available at https://github.rcac.purdue.edu/mgribsko/XIOS_RNA_fingerprint. PMID:27755571

Enhanced collective influence: A paradigm to optimize network disruption

NASA Astrophysics Data System (ADS)

Wu, Tao; Chen, Leiting; Zhong, Linfeng; Xian, Xingping

2017-04-01

The function of complex networks typically relies on the integrity of underlying structure. Sometimes, practical applications need to attack networks' function, namely inactivate and fragment networks' underlying structure. To effectively dismantle complex networks and regulate the function of them, a centrality measure, named CI (Morone and Makse, 2015), was proposed for node ranking. We observe that the performance of CI centrality in network disruption problem may deteriorate when it is used in networks with different topology properties. Specifically, the structural features of local network topology are overlooked in CI centrality, even though the local network topology of the nodes with a fixed CI value may have very different organization. To improve the ranking accuracy of CI, this paper proposes a variant ECI to CI by considering loop density and degree diversity of local network topology. And the proposed ECI centrality would degenerate into CI centrality with the reduction of the loop density and the degree diversity level. By comparing ECI with CI and classical centrality measures in both synthetic and real networks, the experimental results suggest that ECI can largely improve the performance of CI for network disruption. Based on the results, we analyze the correlation between the improvement and the properties of the networks. We find that the performance of ECI is positively correlated with assortative coefficient and community modularity and negatively correlated with degree inequality of networks, which can be used as guidance for practical applications.

Coexistence of tunable Weyl points and topological nodal lines in ternary transition-metal telluride TaIrT e4

NASA Astrophysics Data System (ADS)

Zhou, Xiaoqing; Liu, Qihang; Wu, QuanSheng; Nummy, Tom; Li, Haoxiang; Griffith, Justin; Parham, Stephen; Waugh, Justin; Emmanouilidou, Eve; Shen, Bing; Yazyev, Oleg V.; Ni, Ni; Dessau, Daniel

2018-06-01

We report a combined theoretical and experimental study on TaIrT e4 , a potential candidate for a minimal model of type-II Weyl semimetals. Unexpectedly, an intriguing node structure with 12 Weyl points and a pair of nodal lines protected by mirror symmetry was found by first-principles calculations. Some signatures of the complex electronic structure, such as topologically nontrivial band crossings and topologically trivial Fermi arcs, are cross-validated by angle-resolved photoemission spectroscopy. Through external strain, the number of Weyl points can be reduced to a theoretical minimum of four, and the appearance of the nodal lines can be switched between different mirror planes in momentum space. The coexistence of switchable Weyl points and nodal lines establishes transition-metal chalcogenides as a unique test ground for topological state characterization and engineering.

Interplay of ICP and IXP over the Internet with power-law features

NASA Astrophysics Data System (ADS)

Fan, Zhongyan; Tang, Wallace Kit-Sang

The Internet is the largest artificial network consisting of billions of IP devices, managed by tens of thousands of autonomous systems (ASes). Due to its importance, the Internet has received much attention and its topological features, mainly in AS-level, have been widely explored from the complex network perspective. However, most of the previous studies assume a homogeneous model in which nodes are indistinguishable in nature. It may be good for a general study of topological structure, but unfortunately it fails to reflect the functionality. The Internet ecology is in fact heterogeneous and highly complex. It consists of various elements such as Internet Exchange Points (IXPs), Internet Content Providers (ICPs), and normal Autonomous System (ASes), realizing different roles in the Internet. In this paper, we propose level-structured network models for investigating how ICP performs under the AS-topology with power-law features and how IXP enhances its performance from a complex network perspective. Based on real data, our results reveal that the power-law nature of the Internet facilitates content delivery not only in efficiency but also in path redundancy. Moreover, the proposed multi-level framework is able to clearly illustrate the significant benefits gained by ICP from IXP peerings.

D Topological Indoor Building Modeling Integrated with Open Street Map

NASA Astrophysics Data System (ADS)

Jamali, A.; Rahman, A. Abdul; Boguslawski, P.

2016-09-01

Considering various fields of applications for building surveying and various demands, geometry representation of a building is the most crucial aspect of a building survey. The interiors of the buildings need to be described along with the relative locations of the rooms, corridors, doors and exits in many kinds of emergency response, such as fire, bombs, smoke, and pollution. Topological representation is a challenging task within the Geography Information Science (GIS) environment, as the data structures required to express these relationships are particularly difficult to develop. Even within the Computer Aided Design (CAD) community, the structures for expressing the relationships between adjacent building parts are complex and often incomplete. In this paper, an integration of 3D topological indoor building modeling in Dual Half Edge (DHE) data structure and outdoor navigation network from Open Street Map (OSM) is presented.

Zinc(II) and cadmium(II) coordination polymers containing phenylenediacetate and 4,4‧-azobis(pyridine) ligands: Syntheses, structures, dye adsorption properties and molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Sezer, Güneş Günay; Arıcı, Mürsel; Erucar, İlknur; Yeşilel, Okan Zafer; Özel, Handan Ucun; Gemici, Betül Tuba; Erer, Hakan

2017-11-01

Two new coordination polymers (CPs) - [Zn(μ4-ppda)(μ-abpy)0.5]n(1) and [Cd(μ3-opda)(μ-abpy)0.5(H2O)]n(2) (o/ppda = 1,2/1,4-phenylenediacetate, abpy = 4,4‧-azobis(pyridine)) - have been synthesized by using Zn(II)/Cd(II) salts in the presence of o- and p-phenylenediacetic acid and abpy under hydrothermal conditions. Their structures have been characterized by FT-IR spectroscopy, elemental analysis, X-ray powder diffraction and single crystal X-ray diffraction techniques. The structural diversities were observed depending on anionic ligands and metal centers in the synthesized complexes. Complex 1 consists of a 2-fold interpenetrated 3D+3D→3D framework with pcu topology while complex 2 has a 2D structure with sql topology. The adsorption of methylene blue (MB) was studied to examine the potential of the title CPs for removal of dyes from aqueous solution. Molecular dynamics (MD) simulations were also performed to examine diffusion of MB in 1 and 2. Thermal and optical properties of two complexes were also discussed.

Volumetric data analysis using Morse-Smale complexes

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

Natarajan, V; Pascucci, V

2005-10-13

The 3D Morse-Smale complex is a fundamental topological construct that partitions the domain of a real-valued function into regions having uniform gradient flow behavior. In this paper, we consider the construction and selective presentation of cells of the Morse-Smale complex and their use in the analysis and visualization of scientific datasets. We take advantage of the fact that cells of different dimension often characterize different types of features present in the data. For example, critical points pinpoint changes in topology by showing where components of the level sets are created, destroyed or modified in genus. Edges of the Morse-Smale complexmore » extract filament-like features that are not explicitly modeled in the original data. Interactive selection and rendering of portions of the Morse-Smale complex introduces fundamental data management challenges due to the unstructured nature of the complex even for structured inputs. We describe a data structure that stores the Morse-Smale complex and allows efficient selective traversal of regions of interest. Finally, we illustrate the practical use of this approach by applying it to cryo-electron microscopy data of protein molecules.« less

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

PubMed

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

2006-02-21

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

Comprehensible Presentation of Topological Information

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

Weber, Gunther H.; Beketayev, Kenes; Bremer, Peer-Timo

2012-03-05

Topological information has proven very valuable in the analysis of scientific data. An important challenge that remains is presenting this highly abstract information in a way that it is comprehensible even if one does not have an in-depth background in topology. Furthermore, it is often desirable to combine the structural insight gained by topological analysis with complementary information, such as geometric information. We present an overview over methods that use metaphors to make topological information more accessible to non-expert users, and we demonstrate their applicability to a range of scientific data sets. With the increasingly complex output of exascale simulations,more » the importance of having effective means of providing a comprehensible, abstract overview over data will grow. The techniques that we present will serve as an important foundation for this purpose.« less

The architecture of dynamic reservoir in the echo state network

NASA Astrophysics Data System (ADS)

Cui, Hongyan; Liu, Xiang; Li, Lixiang

2012-09-01

Echo state network (ESN) has recently attracted increasing interests because of its superior capability in modeling nonlinear dynamic systems. In the conventional echo state network model, its dynamic reservoir (DR) has a random and sparse topology, which is far from the real biological neural networks from both structural and functional perspectives. We hereby propose three novel types of echo state networks with new dynamic reservoir topologies based on complex network theory, i.e., with a small-world topology, a scale-free topology, and a mixture of small-world and scale-free topologies, respectively. We then analyze the relationship between the dynamic reservoir structure and its prediction capability. We utilize two commonly used time series to evaluate the prediction performance of the three proposed echo state networks and compare them to the conventional model. We also use independent and identically distributed time series to analyze the short-term memory and prediction precision of these echo state networks. Furthermore, we study the ratio of scale-free topology and the small-world topology in the mixed-topology network, and examine its influence on the performance of the echo state networks. Our simulation results show that the proposed echo state network models have better prediction capabilities, a wider spectral radius, but retain almost the same short-term memory capacity as compared to the conventional echo state network model. We also find that the smaller the ratio of the scale-free topology over the small-world topology, the better the memory capacities.

Crystalline metamaterials for topological properties at subwavelength scales

PubMed Central

Yves, Simon; Fleury, Romain; Berthelot, Thomas; Fink, Mathias; Lemoult, Fabrice; Lerosey, Geoffroy

2017-01-01

The exciting discovery of topological condensed matter systems has lately triggered a search for their photonic analogues, motivated by the possibility of robust backscattering-immune light transport. However, topological photonic phases have so far only been observed in photonic crystals and waveguide arrays, which are inherently physically wavelength scaled, hindering their application in compact subwavelength systems. In this letter, we tackle this problem by patterning the deep subwavelength resonant elements of metamaterials onto specific lattices, and create crystalline metamaterials that can develop complex nonlocal properties due to multiple scattering, despite their very subwavelength spatial scale that usually implies to disregard their structure. These spatially dispersive systems can support subwavelength topological phases, as we demonstrate at microwaves by direct field mapping. Our approach gives a straightforward tabletop platform for the study of photonic topological phases, and allows to envision applications benefiting the compactness of metamaterials and the amazing potential of topological insulators. PMID:28719573

Crystalline metamaterials for topological properties at subwavelength scales

NASA Astrophysics Data System (ADS)

Yves, Simon; Fleury, Romain; Berthelot, Thomas; Fink, Mathias; Lemoult, Fabrice; Lerosey, Geoffroy

2017-07-01

The exciting discovery of topological condensed matter systems has lately triggered a search for their photonic analogues, motivated by the possibility of robust backscattering-immune light transport. However, topological photonic phases have so far only been observed in photonic crystals and waveguide arrays, which are inherently physically wavelength scaled, hindering their application in compact subwavelength systems. In this letter, we tackle this problem by patterning the deep subwavelength resonant elements of metamaterials onto specific lattices, and create crystalline metamaterials that can develop complex nonlocal properties due to multiple scattering, despite their very subwavelength spatial scale that usually implies to disregard their structure. These spatially dispersive systems can support subwavelength topological phases, as we demonstrate at microwaves by direct field mapping. Our approach gives a straightforward tabletop platform for the study of photonic topological phases, and allows to envision applications benefiting the compactness of metamaterials and the amazing potential of topological insulators.

Modeling and dynamical topology properties of VANET based on complex networks theory

NASA Astrophysics Data System (ADS)

Zhang, Hong; Li, Jie

2015-01-01

Vehicular Ad hoc Network (VANET) is a special subset of multi-hop Mobile Ad hoc Networks in which vehicles can not only communicate with each other but also with the fixed equipments along the roads through wireless interfaces. Recently, it has been discovered that essential systems in real world share similar properties. When they are regarded as networks, among which the dynamic topology structure of VANET system is an important issue. Many real world networks are actually growing with preferential attachment like Internet, transportation system and telephone network. Those phenomena have brought great possibility in finding a strategy to calibrate and control the topology parameters which can help find VANET topology change regulation to relieve traffic jam, prevent traffic accident and improve traffic safety. VANET is a typical complex network which has its basic characteristics. In this paper, we focus on the macroscopic Vehicle-to-Infrastructure (V2I) and Vehicle-to-Vehicle (V2V) inter-vehicle communication network with complex network theory. In particular, this paper is the first one to propose a method analyzing the topological structure and performance of VANET and present the communications in VANET from a new perspective. Accordingly, we propose degree distribution, clustering coefficient and the short path length of complex network to implement our strategy by numerical example and simulation. All the results demonstrate that VANET shows small world network features and is characterized by a truncated scale-free degree distribution with power-law degree distribution. The average path length of the network is simulated numerically, which indicates that the network shows small-world property and is rarely affected by the randomness. What's more, we carry out extensive simulations of information propagation and mathematically prove the power law property when γ > 2. The results of this study provide useful information for VANET optimization from a macroscopic perspective.

Modeling and dynamical topology properties of VANET based on complex networks theory

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

Zhang, Hong; Li, Jie, E-mail: prof.li@foxmail.com

2015-01-15

Vehicular Ad hoc Network (VANET) is a special subset of multi-hop Mobile Ad hoc Networks in which vehicles can not only communicate with each other but also with the fixed equipments along the roads through wireless interfaces. Recently, it has been discovered that essential systems in real world share similar properties. When they are regarded as networks, among which the dynamic topology structure of VANET system is an important issue. Many real world networks are actually growing with preferential attachment like Internet, transportation system and telephone network. Those phenomena have brought great possibility in finding a strategy to calibrate andmore » control the topology parameters which can help find VANET topology change regulation to relieve traffic jam, prevent traffic accident and improve traffic safety. VANET is a typical complex network which has its basic characteristics. In this paper, we focus on the macroscopic Vehicle-to-Infrastructure (V2I) and Vehicle-to-Vehicle (V2V) inter-vehicle communication network with complex network theory. In particular, this paper is the first one to propose a method analyzing the topological structure and performance of VANET and present the communications in VANET from a new perspective. Accordingly, we propose degree distribution, clustering coefficient and the short path length of complex network to implement our strategy by numerical example and simulation. All the results demonstrate that VANET shows small world network features and is characterized by a truncated scale-free degree distribution with power-law degree distribution. The average path length of the network is simulated numerically, which indicates that the network shows small-world property and is rarely affected by the randomness. What’s more, we carry out extensive simulations of information propagation and mathematically prove the power law property when γ > 2. The results of this study provide useful information for VANET optimization from a macroscopic perspective.« less

Topological properties of complex networks in protein structures

NASA Astrophysics Data System (ADS)

Kim, Kyungsik; Jung, Jae-Won; Min, Seungsik

2014-03-01

We study topological properties of networks in structural classification of proteins. We model the native-state protein structure as a network made of its constituent amino-acids and their interactions. We treat four structural classes of proteins composed predominantly of α helices and β sheets and consider several proteins from each of these classes whose sizes range from amino acids of the Protein Data Bank. Particularly, we simulate and analyze the network metrics such as the mean degree, the probability distribution of degree, the clustering coefficient, the characteristic path length, the local efficiency, and the cost. This work was supported by the KMAR and DP under Grant WISE project (153-3100-3133-302-350).

Analysis on the urban street network of Korea: Connections between topology and meta-information

NASA Astrophysics Data System (ADS)

Lee, Byoung-Hwa; Jung, Woo-Sung

2018-05-01

Cities consist of infrastructure that enables transportation, which can be considered as topology in abstract terms. Once cities are physically organized in terms of infrastructure, people interact with each other to form the values, which can be regarded as the meta-information of the cities. The topology and meta-information coevolve together as the cities are developed. In this study, we investigate the relationship between the topology and meta-information for a street network, which has aspects of both a complex network and planar graph. The degree of organization of a street structure determines the efficiency and productivity of the city in that they act as blood vessels to transport people, goods, and information. We analyze the topological aspect of a street network using centralities including the betweenness, closeness, straightness, and information. We classify the cities into several groups that share common meta-information based on the centrality, indicating that the topological factor of the street structure is closely related to meta-information through coevolution. We also obtain the coevolution in the planned cities using the regularity. Another footprint is the relation between the street segment length and the population, which shows the sublinear scaling.

Three-dimensional imaging of vortex structure in a ferroelectric nanoparticle driven by an electric field.

PubMed

Karpov, D; Liu, Z; Rolo, T Dos Santos; Harder, R; Balachandran, P V; Xue, D; Lookman, T; Fohtung, E

2017-08-17

Topological defects of spontaneous polarization are extensively studied as templates for unique physical phenomena and in the design of reconfigurable electronic devices. Experimental investigations of the complex topologies of polarization have been limited to surface phenomena, which has restricted the probing of the dynamic volumetric domain morphology in operando. Here, we utilize Bragg coherent diffractive imaging of a single BaTiO 3 nanoparticle in a composite polymer/ferroelectric capacitor to study the behavior of a three-dimensional vortex formed due to competing interactions involving ferroelectric domains. Our investigation of the structural phase transitions under the influence of an external electric field shows a mobile vortex core exhibiting a reversible hysteretic transformation path. We also study the toroidal moment of the vortex under the action of the field. Our results open avenues for the study of the structure and evolution of polar vortices and other topological structures in operando in functional materials under cross field configurations.Imaging of topological states of matter such as vortex configurations has generally been limited to 2D surface effects. Here Karpov et al. study the volumetric structure and dynamics of a vortex core mediated by electric-field induced structural phase transition in a ferroelectric BaTiO 3 nanoparticle.

Biogenic manganese oxide nanoparticle formation by a multimeric multicopper oxidase Mnx.

PubMed

Romano, Christine A; Zhou, Mowei; Song, Yang; Wysocki, Vicki H; Dohnalkova, Alice C; Kovarik, Libor; Paša-Tolić, Ljiljana; Tebo, Bradley M

2017-09-29

Bacteria that produce Mn oxides are extraordinarily skilled engineers of nanomaterials that contribute significantly to global biogeochemical cycles. Their enzyme-based reaction mechanisms may be genetically tailored for environmental remediation applications or bioenergy production. However, significant challenges exist for structural characterization of the enzymes responsible for biomineralization. The active Mn oxidase in Bacillus sp. PL-12, Mnx, is a complex composed of a multicopper oxidase (MCO), MnxG, and two accessory proteins, MnxE and MnxF. MnxG shares sequence similarity with other, structurally characterized MCOs. MnxE and MnxF have no similarity to any characterized proteins. The ~200 kDa complex has been recalcitrant to crystallization, so its structure is unknown. Here, we show that native mass spectrometry defines the subunit topology and copper binding of Mnx, while high-resolution electron microscopy visualizes the protein and nascent Mn oxide minerals. These data provide critical structural information for understanding Mn biomineralization by such unexplored enzymes.Significant challenges exist for structural characterization of enzymes responsible for biomineralization. Here the authors show that native mass spectrometry and high resolution electron microscopy can define the subunit topology and copper binding of a manganese oxidizing complex, and describe early stage formation of its mineral products.

Topological relationships between brain and social networks.

PubMed

Sakata, Shuzo; Yamamori, Tetsuo

2007-01-01

Brains are complex networks. Previously, we revealed that specific connected structures are either significantly abundant or rare in cortical networks. However, it remains unknown whether systems from other disciplines have similar architectures to brains. By applying network-theoretical methods, here we show topological similarities between brain and social networks. We found that the statistical relevance of specific tied structures differs between social "friendship" and "disliking" networks, suggesting relation-type-specific topology of social networks. Surprisingly, overrepresented connected structures in brain networks are more similar to those in the friendship networks than to those in other networks. We found that balanced and imbalanced reciprocal connections between nodes are significantly abundant and rare, respectively, whereas these results are unpredictable by simply counting mutual connections. We interpret these results as evidence of positive selection of balanced mutuality between nodes. These results also imply the existence of underlying common principles behind the organization of brain and social networks.

Zinc(II) and Cadmium(II) coordination polymers constructed from phenylenediacetate ligands

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

Sezer, Güneş Günay; Department of Chemistry, Eskişehir Osmangazi University, Eskişehir; Yeşilel, Okan Zafer

ABSTRACT: A series of new coordination polymers {[Zn(μ-opda)(μ-bpa)]·2H_2O}{sub n} (1), [Zn(μ{sub 3}-ppda)(μ-bpa)]{sub n} (2), [Cd(μ{sub 3}-ppda)(μ-bpa)]{sub n} (3), [Cd(μ{sub 3}-mpda)(μ-bpa)]{sub n} (4) and [Cd(μ{sub 3}-mpda)(μ-bipy)]{sub n} (5), (o/m/ppda=1,2/1,3/1,4-phenylenediacetate, bpa=1,2-bi(4-pyridyl)ethane, bipy=4,4′-bipyridine) were synthesized. Their structures were characterized by elemental analysis, IR spectroscopy, single-crystal and powder X-ray diffraction. Furthermore, the effect of metal sources (zinc acetate and zinc oxide) and acidity of the solution on the structure of the coordination polymers was discussed for complexes 1 and 5, respectively. The single-crystal X-ray crystallographic studies revealed that complexes 1, 3, 4 and 5 are uninodal (4)-connected 2D frameworks and display sql topology withmore » the point symbol of (4{sup 4}.6{sup 2}). Complex 2 is 3D coordination polymer and exhibits pcu topology with the point symbol of (4{sup 12}.6{sup 3}). In addition, the luminescent properties and thermal behavior of all complexes were also investigated. - Graphical abstract: Scheme 1. Topologies of Coordination Polymers Reported in This Paper.« less

Topological Evolution of a Fast Magnetic Breakout CME in 3-Dimensions

NASA Technical Reports Server (NTRS)

Lynch, B. J.; Antiochos, S. K.; DeVore, C. R.; Luhmann, J. G.; Zurbuchen, T. H.

2008-01-01

W present the extension of the magnetic breakout model for CME initiation to a fully 3-dimensional, spherical geometry. Given the increased complexity of the dynamic magnetic field interactions in 3-dimensions, we first present a summary of the well known axisymmetric breakout scenario in terms of the topological evolution associated with the various phases of the eruptive process. In this context, we discuss the completely analogous topological evolution during the magnetic breakout CME initiation process in the simplest 3-dimensional multipolar system. We show that an extended bipolar active region embedded in an oppositely directed background dipole field has all the necessary topological features required for magnetic breakout, i.e. a fan separatrix surface between the two distinct flux systems, a pair of spine fieldlines, and a true 3-dimensional coronal null point at their intersection. We then present the results of a numerical MHD simulation of this 3-dimensional system where boundary shearing flows introduce free magnetic energy, eventually leading to a fast magnetic breakout CME. The eruptive flare reconnection facilitates the rapid conversion of this stored free magnetic energy into kinetic energy and the associated acceleration causes the erupting field and plasma structure to reach an asymptotic eruption velocity of greater than or approx. equal to 1100 km/s over an approx.15 minute time period. The simulation results are discussed using the topological insight developed to interpret the various phases of the eruption and the complex, dynamic, and interacting magnetic field structures.

A set of alkali and alkaline-earth coordination polymers based on the ligand 2-(1H-benzotriazol-1-yl) acetic acid: Effects the radius of metal ions on structures and properties

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

Wang, Jin-Hua; Tang, Gui-Mei, E-mail: meiguit@163.com; Qin, Ting-Xiao

2014-11-15

Four new metal coordination complexes, namely, [Na(BTA)]{sub n} (1), [K{sub 2}(BTA){sub 2}(μ{sub 2}-H{sub 2}O)]{sub n} (2), and [M(BTA){sub 2}(H{sub 2}O){sub 2}]{sub n} (M=Ca(II) and Sr(II) for 3 and 4, respectively) [BTA=2-(1H-benzotriazol-1-yl) acetic anion], have been obtained under hydrothermal condition, by reacting the different alkali and alkaline-earth metal hydroxides with HBTA. Complexes 1–4 were structurally characterized by X-ray single-crystal diffraction, EA, IR, PXRD, and thermogravimetry analysis (TGA). These complexes display low-dimensional features displaying various two-dimensional (2D) and one-dimensional (1D) coordination motifs. Complex 1 displays a 2D layer with the thickness of 1.5 nm and possesses a topologic structure of a 11more » nodal net with Schläfli symbol of (3{sup 18}). Complex 2 also shows a thick 2D sheet and its topologic structure is a 9 nodes with Schläfli symbol of (3{sup 11}×4{sup 2}). Complexes 3 and 4 possess a 1D linear chain and further stack via hydrogen bonding interactions to generate a three-dimensional supramolecular architecture. These results suggest that both the coordination preferences of the metal ions and the versatile nature of this flexible ligand play a critical role in the final structures. The luminescent spectra show strong emission intensities in complexes 1–4, which display violet photoluminescence. Additionally, ferroelectric, dielectric and nonlinear optic (NLO) second-harmonic generation (SHG) properties of 2 are discussed in detail. - Graphical abstract: A set of alkali and alkaline-earth metal coordination polymers were hydrothermally synthesized by 2-(1H-benzotriazol-1-yl)acetic acid, displaying interesting topologic motifs from two-dimension to one-dimension and specific physical properties. - Highlights: • Alkali and alkaline-earth metal coordination polymers have been obtained. • The ligand 2-(1H-benzotriazol-1-yl)acetic acid has been adopted. • The two-dimensional and one-dimensional structures have been observed. • The properties of second harmonic generation and ferroelectricity for complex 2.« less

DNA topology and transcription

PubMed Central

Kouzine, Fedor; Levens, David; Baranello, Laura

2014-01-01

Chromatin is a complex assembly that compacts DNA inside the nucleus while providing the necessary level of accessibility to regulatory factors conscripted by cellular signaling systems. In this superstructure, DNA is the subject of mechanical forces applied by variety of molecular motors. Rather than being a rigid stick, DNA possesses dynamic structural variability that could be harnessed during critical steps of genome functioning. The strong relationship between DNA structure and key genomic processes necessitates the study of physical constrains acting on the double helix. Here we provide insight into the source, dynamics, and biology of DNA topological domains in the eukaryotic cells and summarize their possible involvement in gene transcription. We emphasize recent studies that might inspire and impact future experiments on the involvement of DNA topology in cellular functions. PMID:24755522

Dodging the crisis of folding proteins with knots

NASA Astrophysics Data System (ADS)

Sulkowska, Joanna

2009-03-01

Proteins with nontrivial topology, containing knots and slipknots, have the ability to fold to their native states without any additional external forces invoked. A mechanism is suggested for folding of these proteins, such as YibK and YbeA, which involves an intermediate configuration with a slipknot. It elucidates the role of topological barriers and backtracking during the folding event. It also illustrates that native contacts are sufficient to guarantee folding in around 1-2% of the simulations, and how slipknot intermediates are needed to reduce the topological bottlenecks. As expected, simulations of proteins with similar structure but with knot removed fold much more efficiently, clearly demonstrating the origin of these topological barriers. Although these studies are based on a simple coarse-grained model, they are already able to extract some of the underlying principles governing folding in such complex topologies.

Unusual bridging of three nitrates with two bridgehead protons in an octaprotonated azacryptand

PubMed Central

Saeed, Musabbir A.; Fronczek, Frank R.; Huang, Ming-Ju; Hossain, Md. Alamgir

2010-01-01

Structural analysis of the nitrate complex of a thiophene-based azacryptand suggests that three nitrates are bridged with two bridgehead protons which play the topological role of two transition metal ions in a classical Werner type coordination complex bridging three anions. PMID:20066306

Hypergraph topological quantities for tagged social networks.

PubMed

Zlatić, Vinko; Ghoshal, Gourab; Caldarelli, Guido

2009-09-01

Recent years have witnessed the emergence of a new class of social networks, which require us to move beyond previously employed representations of complex graph structures. A notable example is that of the folksonomy, an online process where users collaboratively employ tags to resources to impart structure to an otherwise undifferentiated database. In a recent paper, we proposed a mathematical model that represents these structures as tripartite hypergraphs and defined basic topological quantities of interest. In this paper, we extend our model by defining additional quantities such as edge distributions, vertex similarity and correlations as well as clustering. We then empirically measure these quantities on two real life folksonomies, the popular online photo sharing site Flickr and the bookmarking site CiteULike. We find that these systems share similar qualitative features with the majority of complex networks that have been previously studied. We propose that the quantities and methodology described here can be used as a standard tool in measuring the structure of tagged networks.

Hypergraph topological quantities for tagged social networks

NASA Astrophysics Data System (ADS)

Zlatić, Vinko; Ghoshal, Gourab; Caldarelli, Guido

2009-09-01

Recent years have witnessed the emergence of a new class of social networks, which require us to move beyond previously employed representations of complex graph structures. A notable example is that of the folksonomy, an online process where users collaboratively employ tags to resources to impart structure to an otherwise undifferentiated database. In a recent paper, we proposed a mathematical model that represents these structures as tripartite hypergraphs and defined basic topological quantities of interest. In this paper, we extend our model by defining additional quantities such as edge distributions, vertex similarity and correlations as well as clustering. We then empirically measure these quantities on two real life folksonomies, the popular online photo sharing site Flickr and the bookmarking site CiteULike. We find that these systems share similar qualitative features with the majority of complex networks that have been previously studied. We propose that the quantities and methodology described here can be used as a standard tool in measuring the structure of tagged networks.

Optimal topologies for maximizing network transmission capacity

NASA Astrophysics Data System (ADS)

Chen, Zhenhao; Wu, Jiajing; Rong, Zhihai; Tse, Chi K.

2018-04-01

It has been widely demonstrated that the structure of a network is a major factor that affects its traffic dynamics. In this work, we try to identify the optimal topologies for maximizing the network transmission capacity, as well as to build a clear relationship between structural features of a network and the transmission performance in terms of traffic delivery. We propose an approach for designing optimal network topologies against traffic congestion by link rewiring and apply them on the Barabási-Albert scale-free, static scale-free and Internet Autonomous System-level networks. Furthermore, we analyze the optimized networks using complex network parameters that characterize the structure of networks, and our simulation results suggest that an optimal network for traffic transmission is more likely to have a core-periphery structure. However, assortative mixing and the rich-club phenomenon may have negative impacts on network performance. Based on the observations of the optimized networks, we propose an efficient method to improve the transmission capacity of large-scale networks.

Cobalt(II) complexes with bis(N-imidazolyl/benzimidazolyl) pyridazine: Structures, photoluminescent and photocatalytic properties

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

Li, Jin-Ping; Fan, Jian-Zhong; Wang, Duo-Zhi, E-mail: wangdz@xju.edu.cn

2016-07-15

Six new Co{sup II} complexes [Co(L{sup 1}){sub 4}(OH){sub 2}] (1), {[Co(L"1)(H_2O)_4]·2ClO_4}{sub ∞} (2), {[Co(L"1)(H_2O)_4]·SiF_6}{sub ∞} (3), {[Co(L"1)_3]·2ClO_4}{sub ∞} (4), [Co(L{sup 2})Cl{sub 2}]{sub ∞} (5) and {[Co(L"2)_2]·SiF_6}{sub ∞} (6) [L{sup 1}=3,6-bis(N-imidazolyl) pyridazine, L{sup 2}=3,6-bis (N-benzimidazolyl) pyridazine] have been synthesized and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. Complex 1 has a mononuclear structure, while complexes 2 and 3 have 1-D chain structures. Considering the Co{sup II} centers were linked by the L{sup 1} ligands, the 3-D framework of complex 4 can be rationalized to be a {4^12.6^3} 6-c topological net with the stoichiometry uninodal net. 5 revealsmore » a coordination 1-D zigzag chain structure consisting of a neutral chain [Co(L{sup 2})Cl{sub 2}]{sub n} with the Co{sup II} centers. Complex 6 has a rhombohedral grid with a (4, 4) topology. The TGA property, fluorescent property and photocatalytic activity of complexes 1–6 have been investigated and discussed. - Graphical abstract: Six Co{sup II} complexes of bis(N-imidazolyl/benzimidazolyl)pyridazine were synthesized and structurally characterized. The fluorescence properties and photocatalytic activity for dye degradation under UV light of all complexes have been investigated and discussed. Display Omitted - Highlights: • Six new Co{sup II} complexes with bis(N-imidazolyl/benzimidazolyl) pyridazine. • Structural analysis of all complexes. • Fluorescent property of all complexes. • Photocatalytic activity for dye degradation under UV light of all complexes.« less

Exploring the free-energy landscape of carbohydrate-protein complexes: development and validation of scoring functions considering the binding-site topology

NASA Astrophysics Data System (ADS)

Eid, Sameh; Saleh, Noureldin; Zalewski, Adam; Vedani, Angelo

2014-12-01

Carbohydrates play a key role in a variety of physiological and pathological processes and, hence, represent a rich source for the development of novel therapeutic agents. Being able to predict binding mode and binding affinity is an essential, yet lacking, aspect of the structure-based design of carbohydrate-based ligands. We assembled a diverse data set comprising 273 carbohydrate-protein crystal structures with known binding affinity and evaluated the prediction accuracy of a large collection of well-established scoring and free-energy functions, as well as combinations thereof. Unfortunately, the tested functions were not capable of reproducing binding affinities in the studied complexes. To simplify the complex free-energy surface of carbohydrate-protein systems, we classified the studied proteins according to the topology and solvent exposure of the carbohydrate-binding site into five distinct categories. A free-energy model based on the proposed classification scheme reproduced binding affinities in the carbohydrate data set with an r 2 of 0.71 and root-mean-squared-error of 1.25 kcal/mol ( N = 236). The improvement in model performance underlines the significance of the differences in the local micro-environments of carbohydrate-binding sites and demonstrates the usefulness of calibrating free-energy functions individually according to binding-site topology and solvent exposure.

A set of alkali and alkaline-earth coordination polymers based on the ligand 2-(1H-benzotriazol-1-yl) acetic acid: Effects the radius of metal ions on structures and properties

NASA Astrophysics Data System (ADS)

Wang, Jin-Hua; Tang, Gui-Mei; Qin, Ting-Xiao; Yan, Shi-Chen; Wang, Yong-Tao; Cui, Yue-Zhi; Weng Ng, Seik

2014-11-01

Four new metal coordination complexes, namely, [Na(BTA)]n (1), [K2(BTA)2(μ2-H2O)]n (2), and [M(BTA)2(H2O)2]n (M=Ca(II) and Sr(II) for 3 and 4, respectively) [BTA=2-(1H-benzotriazol-1-yl) acetic anion], have been obtained under hydrothermal condition, by reacting the different alkali and alkaline-earth metal hydroxides with HBTA. Complexes 1-4 were structurally characterized by X-ray single-crystal diffraction, EA, IR, PXRD, and thermogravimetry analysis (TGA). These complexes display low-dimensional features displaying various two-dimensional (2D) and one-dimensional (1D) coordination motifs. Complex 1 displays a 2D layer with the thickness of 1.5 nm and possesses a topologic structure of a 11 nodal net with Schläfli symbol of {318}. Complex 2 also shows a thick 2D sheet and its topologic structure is a 9 nodes with Schläfli symbol of {311×42}. Complexes 3 and 4 possess a 1D linear chain and further stack via hydrogen bonding interactions to generate a three-dimensional supramolecular architecture. These results suggest that both the coordination preferences of the metal ions and the versatile nature of this flexible ligand play a critical role in the final structures. The luminescent spectra show strong emission intensities in complexes 1-4, which display violet photoluminescence. Additionally, ferroelectric, dielectric and nonlinear optic (NLO) second-harmonic generation (SHG) properties of 2 are discussed in detail.

Preparations, structures and properties of heterobimetallic complexes based on tetrahydrofuran-2,3,4,5-tetracarboxylate

NASA Astrophysics Data System (ADS)

Jia, Tian-Jing; Li, Shu-Mu; Cao, Wei; Li, Li-Cun; Zheng, Xiang-Jun; Yuan, Da-Qiang

2013-05-01

Transition heterobimetallic metal-organic frameworks based on tetrahydrofuran-2,3,4,5-tetracarboxylicate (FTA), namely [M(H2O)6][Cu2M(FTA)2(H2O)2]·4H2O [M=Mn (1), Co (2)], and [CuZn(FTA)(H2O)5]·H2O (3) have been synthesized and characterized. Single-crystal X-ray diffraction indicates that complexes 1 and 2 are isomorphic. In 1 and 2, FTA ligand links the metal ions to a 2-D wave-like negative-charged layer with a topology of {4;62}2{4;63;82}2{6}. They possess 1-D channels with [M(H2O)6]2+ and lattice water molecules enclathrated. While in the complex 3, Cu2+ and Zn2+ ions are bridged by FTA to a 2-D neutral layer structure with a {8}2{84;122} topology. Magnetic properties of 1-3 were analyzed in connection with their structures, which show that there exist weak antiferromagnetic interactions between metal ions.

Molecular engineering of polymersome surface topology

PubMed Central

Ruiz-Pérez, Lorena; Messager, Lea; Gaitzsch, Jens; Joseph, Adrian; Sutto, Ludovico; Gervasio, Francesco Luigi; Battaglia, Giuseppe

2016-01-01

Biological systems exploit self-assembly to create complex structures whose arrangements are finely controlled from the molecular to mesoscopic level. We report an example of using fully synthetic systems that mimic two levels of self-assembly. We show the formation of vesicles using amphiphilic copolymers whose chemical nature is chosen to control both membrane formation and membrane-confined interactions. We report polymersomes with patterns that emerge by engineering interfacial tension within the polymersome surface. This allows the formation of domains whose topology is tailored by chemical synthesis, paving the avenue to complex supramolecular designs functionally similar to those found in viruses and trafficking vesicles. PMID:27152331

Using Lattice Topology Information to Investigate Persistent Scatterers at Facades in Urban Areas

NASA Astrophysics Data System (ADS)

Schack, L.; Soergel, U.

2013-05-01

Modern spaceborne SAR sensors like TerraSAR-X offer ground resolution of up to one meter in range and azimuth direction. Buildings, roads, bridges, and other man-made structures appear in such data often as regular patterns of strong and temporally stable points (Persistent Scatterer, PS). As one step in the process of unveiling what object structure actually causes the PS (i.e., physical nature) we compare those regular structures in SAR data to their correspondences in optical imagery. We use lattices as a common data representation for visible facades. By exploiting the topology information given by the lattices we can complete gaps in the structures which is one step towards the understanding of the complex scattering characteristics of distinct facade objects.

A human transcription factor in search mode.

PubMed

Hauser, Kevin; Essuman, Bernard; He, Yiqing; Coutsias, Evangelos; Garcia-Diaz, Miguel; Simmerling, Carlos

2016-01-08

Transcription factors (TF) can change shape to bind and recognize DNA, shifting the energy landscape from a weak binding, rapid search mode to a higher affinity recognition mode. However, the mechanism(s) driving this conformational change remains unresolved and in most cases high-resolution structures of the non-specific complexes are unavailable. Here, we investigate the conformational switch of the human mitochondrial transcription termination factor MTERF1, which has a modular, superhelical topology complementary to DNA. Our goal was to characterize the details of the non-specific search mode to complement the crystal structure of the specific binding complex, providing a basis for understanding the recognition mechanism. In the specific complex, MTERF1 binds a significantly distorted and unwound DNA structure, exhibiting a protein conformation incompatible with binding to B-form DNA. In contrast, our simulations of apo MTERF1 revealed significant flexibility, sampling structures with superhelical pitch and radius complementary to the major groove of B-DNA. Docking these structures to B-DNA followed by unrestrained MD simulations led to a stable complex in which MTERF1 was observed to undergo spontaneous diffusion on the DNA. Overall, the data support an MTERF1-DNA binding and recognition mechanism driven by intrinsic dynamics of the MTERF1 superhelical topology. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Weak signal transmission in complex networks and its application in detecting connectivity.

PubMed

Liang, Xiaoming; Liu, Zonghua; Li, Baowen

2009-10-01

We present a network model of coupled oscillators to study how a weak signal is transmitted in complex networks. Through both theoretical analysis and numerical simulations, we find that the response of other nodes to the weak signal decays exponentially with their topological distance to the signal source and the coupling strength between two neighboring nodes can be figured out by the responses. This finding can be conveniently used to detect the topology of unknown network, such as the degree distribution, clustering coefficient and community structure, etc., by repeatedly choosing different nodes as the signal source. Through four typical networks, i.e., the regular one dimensional, small world, random, and scale-free networks, we show that the features of network can be approximately given by investigating many fewer nodes than the network size, thus our approach to detect the topology of unknown network may be efficient in practical situations with large network size.

Copper coordination polymers from cavitand ligands: hierarchical spaces from cage and capsule motifs, and other topologies† †Electronic supplementary information (ESI) available: Further details of crystallographic studies, thermogravimetric analyses, Raman spectroscopy. CCDC 1401250–1401256. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01801c Click here for additional data file. Click here for additional data file.

PubMed Central

Thorp-Greenwood, Flora L.; Ronson, Tanya K.

2015-01-01

The cyclotriveratrylene-type ligands (±)-tris(iso-nicotinoyl)cyclotriguaiacylene L1 (±)-tris(4-pyridylmethyl)cyclotriguaiacylene L2 and (±)-tris{4-(4-pyridyl)benzyl}cyclotriguaiacylene L3 all feature 4-pyridyl donor groups and all form coordination polymers with CuI and/or CuII cations that show a remarkable range of framework topologies and structures. Complex [CuI 4CuII 1.5(L1)3(CN)6]·CN·n(DMF) 1 features a novel 3,4-connected framework of cyano-linked hexagonal metallo-cages. In complexes [Cu3(L2)4(H2O)3]·6(OTf)·n(DMSO) 2 and [Cu2(L3)2Br2(H2O)(DMSO)]·2Br·n(DMSO) 3 capsule-like metallo-cryptophane motifs are formed which linked through their metal vertices into a hexagonal 2D network of (43.123)(42.122) topology or a coordination chain. Complex [Cu2(L1)2(OTf)2(NMP)2(H2O)2]·2(OTf)·2NMP 4 has an interpenetrating 2D 3,4-connected framework of (4.62.8)(62.8)(4.62.82) topology with tubular channels. Complex [Cu(L1)(NCMe)]·BF4·2(CH3CN)·H2O 5 features a 2D network of 63 topology while the CuII analogue [Cu2(L1)2(NMP)(H2O)]·4BF4·12NMP·1.5H2O 6 has an interpenetrating (10,3)-b type structure and complex [Cu2(L2)2Br3(DMSO)]·Br·n(DMSO) 7 has a 2D network of 4.82 topology. Strategies for formation of coordination polymers with hierarchical spaces emerge in this work and complex 2 is shown to absorb fullerene-C60 through soaking the crystals in a toluene solution. PMID:28791086

Graph theoretical analysis of complex networks in the brain

PubMed Central

Stam, Cornelis J; Reijneveld, Jaap C

2007-01-01

Since the discovery of small-world and scale-free networks the study of complex systems from a network perspective has taken an enormous flight. In recent years many important properties of complex networks have been delineated. In particular, significant progress has been made in understanding the relationship between the structural properties of networks and the nature of dynamics taking place on these networks. For instance, the 'synchronizability' of complex networks of coupled oscillators can be determined by graph spectral analysis. These developments in the theory of complex networks have inspired new applications in the field of neuroscience. Graph analysis has been used in the study of models of neural networks, anatomical connectivity, and functional connectivity based upon fMRI, EEG and MEG. These studies suggest that the human brain can be modelled as a complex network, and may have a small-world structure both at the level of anatomical as well as functional connectivity. This small-world structure is hypothesized to reflect an optimal situation associated with rapid synchronization and information transfer, minimal wiring costs, as well as a balance between local processing and global integration. The topological structure of functional networks is probably restrained by genetic and anatomical factors, but can be modified during tasks. There is also increasing evidence that various types of brain disease such as Alzheimer's disease, schizophrenia, brain tumours and epilepsy may be associated with deviations of the functional network topology from the optimal small-world pattern. PMID:17908336

Flying Cages in Traveling Wave Ion Mobility: Influence of the Instrumental Parameters on the Topology of the Host-Guest Complexes

NASA Astrophysics Data System (ADS)

Carroy, Glenn; Lemaur, Vincent; Henoumont, Céline; Laurent, Sophie; De Winter, Julien; De Pauw, Edwin; Cornil, Jérôme; Gerbaux, Pascal

2018-01-01

Supramolecular mass spectrometry has emerged in the last decade as an orthogonal method to access, at the molecular level, the structures of noncovalent complexes extracted from the condensed phase to the rarefied gas phase using electrospray ionization. It is often considered that the soft nature of the ESI source confers to the method the capability to generate structural data comparable to those in the condensed phase. In the present paper, using the ammonium ion/cucurbituril combination as a model system, we investigate using ion mobility and computational chemistry the influence of the instrumental parameters on the topology, i.e., internal versus external association, of gaseous host/guest complex ions. MS and theoretical data are confronted to condensed phase data derived from nuclear magnetic resonance spectroscopy to assess whether the instrumental parameters can play an insidious role when trying to derive condensed phase data from mass spectrometry results. [Figure not available: see fulltext.

Strain-induced topological transition in SrRu 2O 6 and CaOs 2O 6

DOE PAGES

Ochi, Masayuki; Arita, Ryotaro; Trivedi, Nandini; ...

2016-05-24

The topological property of SrRumore » $$_2$$O$$_6$$ and isostructural CaOs$$_2$$O$$_6$$ under various strain conditions is investigated using density functional theory. Based on an analysis of parity eigenvalues, we anticipate that a three-dimensional strong topological insulating state should be realized when band inversion is induced at the A point in the hexagonal Brillouin zone. For SrRu$$_2$$O$$_6$$, such a transition requires rather unrealistic tuning, where only the $c$ axis is reduced while other structural parameters are unchanged. However, given the larger spin-orbit coupling and smaller lattice constants in CaOs$$_2$$O$$_6$$, the desired topological transition does occur under uniform compressive strain. Our study paves a way to realize a topological insulating state in a complex oxide, which has not been experimentally demonstrated so far.« less

Fermi surface interconnectivity and topology in Weyl fermion semimetals TaAs, TaP, NbAs, and NbP

DOE PAGES

Lee, Chi-Cheng; Xu, Su-Yang; Huang, Shin-Ming; ...

2015-12-01

The family of binary compounds including TaAs, TaP, NbAs, and NbP was recently discovered as the first realization of Weyl semimetals. In order to develop a comprehensive description of the charge carriers in these Weyl semimetals, we performed detailed and systematic electronic band structure calculations which reveal the nature of Fermi surfaces and their complex interconnectivity in TaAs, TaP, NbAs, and NbP. In conclusion, our work reports a comparative and comprehensive study of Fermi surface topology and band structure details of all known members of the Weyl semimetal family and hence provides the fundamental knowledge for realizing the many predictedmore » exotic topological quantum physics of Weyl semimetals based on the TaAs class of materials.« less

An Information Theoretic Investigation Of Complex Adaptive Supply Networks With Organizational Topologies

DTIC Science & Technology

2016-12-22

assumptions of behavior. This research proposes an information theoretic methodology to discover such complex network structures and dynamics while overcoming...the difficulties historically associated with their study. Indeed, this was the first application of an information theoretic methodology as a tool...1 Research Objectives and Questions..............................................................................2 Methodology

Tor forms a dimer through an N-terminal helical solenoid with a complex topology

NASA Astrophysics Data System (ADS)

Baretić, Domagoj; Berndt, Alex; Ohashi, Yohei; Johnson, Christopher M.; Williams, Roger L.

2016-04-01

The target of rapamycin (Tor) is a Ser/Thr protein kinase that regulates a range of anabolic and catabolic processes. Tor is present in two complexes, TORC1 and TORC2, in which the Tor-Lst8 heterodimer forms a common sub-complex. We have determined the cryo-electron microscopy (EM) structure of Tor bound to Lst8. Two Tor-Lst8 heterodimers assemble further into a dyad-symmetry dimer mediated by Tor-Tor interactions. The first 1,300 residues of Tor form a HEAT repeat-containing α-solenoid with four distinct segments: a highly curved 800-residue N-terminal 'spiral', followed by a 400-residue low-curvature 'bridge' and an extended `railing' running along the bridge leading to the 'cap' that links to FAT region. This complex topology was verified by domain insertions and offers a new interpretation of the mTORC1 structure. The spiral of one TOR interacts with the bridge of another, which together form a joint platform for the Regulatory Associated Protein of TOR (RAPTOR) regulatory subunit.

Simplicial Descent Categories

NASA Astrophysics Data System (ADS)

Rodriguez Gonzalez, Beatriz

2008-04-01

Much of the homotopical and homological structure of the categories of chain complexes and topological spaces can be deduced from the existence and properties of the 'simple' functors Tot : {double chain complexes} -> {chain complexes} and geometric realization : {sSets} -> {Top}, or similarly, Tot : {simplicial chain complexes} -> {chain complexes} and | | : {sTop} -> {Top}. The purpose of this thesis is to abstract this situation, and to this end we introduce the notion of '(co)simplicial descent category'. It is inspired by Guillen-Navarros's '(cubical) descent categories'. The key ingredients in a (co)simplicial descent category D are a class E of morphisms in D, called equivalences, and a 'simple' functor s : {(co)simplicial objects in D} -> D. They must satisfy axioms like 'Eilenberg-Zilber', 'exactness' and 'acyclicity'. This notion covers a wide class of examples, as chain complexes, sSets, topological spaces, filtered cochain complexes (where E = filtered quasi-isomorphisms or E = E_2-isomorphisms), commutative differential graded algebras (with s = Navarro's Thom-Whitney simple), DG-modules over a DG-category and mixed Hodge complexes, where s = Deligne's simple. From the simplicial descent structure we obtain homotopical structure on D, as cone and cylinder objects. We use them to i) explicitly describe the morphisms of HoD=D[E^{-1}] similarly to the case of calculus of fractions; ii) endow HoD with a non-additive pre-triangulated structure, that becomes triangulated in the stable additive case. These results use the properties of a 'total functor', which associates to any biaugmented bisimplicial object a simplicial object. It is the simplicial analogue of the total chain complex of a double complex, and it is left adjoint to Illusie's 'decalage' functor.

Insulator function and topological domain border strength scale with architectural protein occupancy

PubMed Central

2014-01-01

Background Chromosome conformation capture studies suggest that eukaryotic genomes are organized into structures called topologically associating domains. The borders of these domains are highly enriched for architectural proteins with characterized roles in insulator function. However, a majority of architectural protein binding sites localize within topological domains, suggesting sites associated with domain borders represent a functionally different subclass of these regulatory elements. How topologically associating domains are established and what differentiates border-associated from non-border architectural protein binding sites remain unanswered questions. Results By mapping the genome-wide target sites for several Drosophila architectural proteins, including previously uncharacterized profiles for TFIIIC and SMC-containing condensin complexes, we uncover an extensive pattern of colocalization in which architectural proteins establish dense clusters at the borders of topological domains. Reporter-based enhancer-blocking insulator activity as well as endogenous domain border strength scale with the occupancy level of architectural protein binding sites, suggesting co-binding by architectural proteins underlies the functional potential of these loci. Analyses in mouse and human stem cells suggest that clustering of architectural proteins is a general feature of genome organization, and conserved architectural protein binding sites may underlie the tissue-invariant nature of topologically associating domains observed in mammals. Conclusions We identify a spectrum of architectural protein occupancy that scales with the topological structure of chromosomes and the regulatory potential of these elements. Whereas high occupancy architectural protein binding sites associate with robust partitioning of topologically associating domains and robust insulator function, low occupancy sites appear reserved for gene-specific regulation within topological domains. PMID:24981874

Architecture of marine food webs: To be or not be a 'small-world'.

PubMed

Marina, Tomás Ignacio; Saravia, Leonardo A; Cordone, Georgina; Salinas, Vanesa; Doyle, Santiago R; Momo, Fernando R

2018-01-01

The search for general properties in network structure has been a central issue for food web studies in recent years. One such property is the small-world topology that combines a high clustering and a small distance between nodes of the network. This property may increase food web resilience but make them more sensitive to the extinction of connected species. Food web theory has been developed principally from freshwater and terrestrial ecosystems, largely omitting marine habitats. If theory needs to be modified to accommodate observations from marine ecosystems, based on major differences in several topological characteristics is still on debate. Here we investigated if the small-world topology is a common structural pattern in marine food webs. We developed a novel, simple and statistically rigorous method to examine the largest set of complex marine food webs to date. More than half of the analyzed marine networks exhibited a similar or lower characteristic path length than the random expectation, whereas 39% of the webs presented a significantly higher clustering than its random counterpart. Our method proved that 5 out of 28 networks fulfilled both features of the small-world topology: short path length and high clustering. This work represents the first rigorous analysis of the small-world topology and its associated features in high-quality marine networks. We conclude that such topology is a structural pattern that is not maximized in marine food webs; thus it is probably not an effective model to study robustness, stability and feasibility of marine ecosystems.

Artificial Epigenetic Networks: Automatic Decomposition of Dynamical Control Tasks Using Topological Self-Modification.

PubMed

Turner, Alexander P; Caves, Leo S D; Stepney, Susan; Tyrrell, Andy M; Lones, Michael A

2017-01-01

This paper describes the artificial epigenetic network, a recurrent connectionist architecture that is able to dynamically modify its topology in order to automatically decompose and solve dynamical problems. The approach is motivated by the behavior of gene regulatory networks, particularly the epigenetic process of chromatin remodeling that leads to topological change and which underlies the differentiation of cells within complex biological organisms. We expected this approach to be useful in situations where there is a need to switch between different dynamical behaviors, and do so in a sensitive and robust manner in the absence of a priori information about problem structure. This hypothesis was tested using a series of dynamical control tasks, each requiring solutions that could express different dynamical behaviors at different stages within the task. In each case, the addition of topological self-modification was shown to improve the performance and robustness of controllers. We believe this is due to the ability of topological changes to stabilize attractors, promoting stability within a dynamical regime while allowing rapid switching between different regimes. Post hoc analysis of the controllers also demonstrated how the partitioning of the networks could provide new insights into problem structure.

ACPYPE - AnteChamber PYthon Parser interfacE.

PubMed

Sousa da Silva, Alan W; Vranken, Wim F

2012-07-23

ACPYPE (or AnteChamber PYthon Parser interfacE) is a wrapper script around the ANTECHAMBER software that simplifies the generation of small molecule topologies and parameters for a variety of molecular dynamics programmes like GROMACS, CHARMM and CNS. It is written in the Python programming language and was developed as a tool for interfacing with other Python based applications such as the CCPN software suite (for NMR data analysis) and ARIA (for structure calculations from NMR data). ACPYPE is open source code, under GNU GPL v3, and is available as a stand-alone application at http://www.ccpn.ac.uk/acpype and as a web portal application at http://webapps.ccpn.ac.uk/acpype. We verified the topologies generated by ACPYPE in three ways: by comparing with default AMBER topologies for standard amino acids; by generating and verifying topologies for a large set of ligands from the PDB; and by recalculating the structures for 5 protein-ligand complexes from the PDB. ACPYPE is a tool that simplifies the automatic generation of topology and parameters in different formats for different molecular mechanics programmes, including calculation of partial charges, while being object oriented for integration with other applications.

Probing lattice dynamics and electron-phonon coupling in the topological nodal-line semimetal ZrSiS

NASA Astrophysics Data System (ADS)

Singha, Ratnadwip; Samanta, Sudeshna; Chatterjee, Swastika; Pariari, Arnab; Majumdar, Dipanwita; Satpati, Biswarup; Wang, Lin; Singha, Achintya; Mandal, Prabhat

2018-03-01

Topological materials provide an exclusive platform to study the dynamics of relativistic particles in table-top experiments and offer the possibility of wide-scale technological applications. ZrSiS is a newly discovered topological nodal-line semimetal and has drawn enormous interests. In this paper, we have investigated the lattice dynamics and electron-phonon interaction in single-crystalline ZrSiS using Raman spectroscopy. Polarization and angle-resolved Raman data have been analyzed using crystal symmetries and theoretically calculated atomic vibrational patterns along with phonon dispersion spectra. Wavelength- and temperature-dependent measurements show the complex interplay of electron and phonon degrees of freedom, resulting in resonant phonon and quasielastic electron scattering through interband transition. Our high-pressure Raman studies reveal vibrational anomalies, which are the signature of structural phase transitions. Further investigations through high-pressure synchrotron x-ray diffraction clearly show pressure-induced structural transitions and coexistence of multiple phases, which also indicate possible electronic topological transitions in ZrSiS. This study not only provides the fundamental information on the phonon subsystem, but also sheds some light in understanding the topological nodal-line phase in ZrSiS and other isostructural systems.

A new topology of the HK97-like fold revealed in Bordetella bacteriophage by cryoEM at 3.5 Å resolution

PubMed Central

Zhang, Xing; Guo, Huatao; Jin, Lei; Czornyj, Elizabeth; Hodes, Asher; Hui, Wong H; Nieh, Angela W; Miller, Jeff F; Zhou, Z Hong

2013-01-01

Bacteriophage BPP-1 infects and kills Bordetella species that cause whooping cough. Its diversity-generating retroelement (DGR) provides a naturally occurring phage-display system, but engineering efforts are hampered without atomic structures. Here, we report a cryo electron microscopy structure of the BPP-1 head at 3.5 Å resolution. Our atomic model shows two of the three protein folds representing major viral lineages: jellyroll for its cement protein (CP) and HK97-like (‘Johnson’) for its major capsid protein (MCP). Strikingly, the fold topology of MCP is permuted non-circularly from the Johnson fold topology previously seen in viral and cellular proteins. We illustrate that the new topology is likely the only feasible alternative of the old topology. β-sheet augmentation and electrostatic interactions contribute to the formation of non-covalent chainmail in BPP-1, unlike covalent inter-protein linkages of the HK97 chainmail. Despite these complex interactions, the termini of both CP and MCP are ideally positioned for DGR-based phage-display engineering. DOI: http://dx.doi.org/10.7554/eLife.01299.001 PMID:24347545

Network topology: patterns and mechanisms in plant-herbivore and host-parasitoid food webs.

PubMed

Cagnolo, Luciano; Salvo, Adriana; Valladares, Graciela

2011-03-01

1. Biological communities are organized in complex interaction networks such as food webs, which topology appears to be non-random. Gradients, compartments, nested subsets and even combinations of these structures have been shown in bipartite networks. However, in most studies only one pattern is tested against randomness and mechanistic hypotheses are generally lacking. 2. Here we examined the topology of regional, coexisting plant-herbivore and host-parasitoid food webs to discriminate between the mentioned network patterns. We also evaluated the role of species body size, local abundance, regional frequency and phylogeny as determinants of network topology. 3. We found both food webs to be compartmented, with interaction range boundaries imposed by host phylogeny. Species degree within compartments was mostly related to their regional frequency and local abundance. Only one compartment showed an internal nested structure in the distribution of interactions between species, but species position within this compartment was unrelated to species size or abundance. 4. These results suggest that compartmentalization may be more common than previously considered, and that network structure is a result of multiple, hierarchical, non-exclusive processes. © 2010 The Authors. Journal compilation © 2010 British Ecological Society.

Self-Organized Criticality, Multifractals, and Intermittent Turbulence in Earth's Magnetotail

NASA Technical Reports Server (NTRS)

Chang, Tom

2004-01-01

We have achieved all the goals stated in our grant proposal in collaboration with Dr. C.C. Wu of the University of California at Los Angeles. Specifically, these include: The understanding of the complexity induced nonlinear spatiotemporal structures and the coexisting propagating modes. The development of plasma resonances and coherent structures in space plasmas. The study of fluctuation-induced nonlinear instabilities and their role in the reconfiguration of magnetic topologies in the magnetotail. The development of "anisotropic three-dimensional complexity" in the plasma sheet due to localized merging and interactions of the magnetic coherent structures and associated topological phase transitions. The understanding of the intermittent turbulence and energization process of the observed Bursty Bulk Flows (BBF's) in the Earth s magnetotail. The acceleration of ions due to the intermittent turbulence of propagating arid nonpropagating fluctuations In the following, we include lists of our published papers, invited talks, and professional activities. A detailed description of our accomplished research results is given in Section IV.

Identifying influential nodes in complex networks: A node information dimension approach

NASA Astrophysics Data System (ADS)

Bian, Tian; Deng, Yong

2018-04-01

In the field of complex networks, how to identify influential nodes is a significant issue in analyzing the structure of a network. In the existing method proposed to identify influential nodes based on the local dimension, the global structure information in complex networks is not taken into consideration. In this paper, a node information dimension is proposed by synthesizing the local dimensions at different topological distance scales. A case study of the Netscience network is used to illustrate the efficiency and practicability of the proposed method.

Pore Topology Effects in Positron Annihilation Spectroscopy of Zeolites.

PubMed

Zubiaga, Asier; Warringham, Robbie; Mitchell, Sharon; Gerchow, Lars; Cooke, David; Crivelli, Paolo; Pérez-Ramírez, Javier

2017-03-03

Positron annihilation spectroscopy (PAS) is a powerful method to study the size and connectivity of pores in zeolites. The lifetime of positronium within the host material is commonly described by the Tao-Eldrup model. However, one of its largest limitations arises from the simple geometries considered for the shape of the pores, which cannot describe accurately the complex topologies in zeolites. Here, an atomic model that combines the Tao potential with the crystallographic structure is introduced to calculate the distribution and lifetime of Ps intrinsic to a given framework. A parametrization of the model is undertaken for a set of widely applied zeolite framework types (*BEA, FAU, FER, MFI, MOR, UTL), before extending the model to all known structures. The results are compared to structural and topological descriptors, and to the Tao-Eldrup model adapted for zeolites, demonstrating the intricate dependence of the lifetime on the pore architecture. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Modeling topology formation during laser ablation

NASA Astrophysics Data System (ADS)

Hodapp, T. W.; Fleming, P. R.

1998-07-01

Micromachining high aspect-ratio structures can be accomplished through ablation of surfaces with high-powered lasers. Industrial manufacturers now use these methods to form complex and regular surfaces at the 10-1000 μm feature size range. Despite its increasingly wide acceptance on the manufacturing floor, the underlying photochemistry of the ablation mechanism, and hence the dynamics of the machining process, is still a question of considerable debate. We have constructed a computer model to investigate and predict the topological formation of ablated structures. Qualitative as well as quantitative agreement with excimer-laser machined polyimide substrates has been demonstrated. This model provides insights into the drilling process for high-aspect-ratio holes.

Topological Principles of Control in Dynamical Networks

NASA Astrophysics Data System (ADS)

Kim, Jason; Pasqualetti, Fabio; Bassett, Danielle

Networked biological systems, such as the brain, feature complex patterns of interactions. To predict and correct the dynamic behavior of such systems, it is imperative to understand how the underlying topological structure affects and limits the function of the system. Here, we use network control theory to extract topological features that favor or prevent network controllability, and to understand the network-wide effect of external stimuli on large-scale brain systems. Specifically, we treat each brain region as a dynamic entity with real-valued state, and model the time evolution of all interconnected regions using linear, time-invariant dynamics. We propose a simplified feed-forward scheme where the effect of upstream regions (drivers) on the connected downstream regions (non-drivers) is characterized in closed-form. Leveraging this characterization of the simplified model, we derive topological features that predict the controllability properties of non-simplified networks. We show analytically and numerically that these predictors are accurate across a large range of parameters. Among other contributions, our analysis shows that heterogeneity in the network weights facilitate controllability, and allows us to implement targeted interventions that profoundly improve controllability. By assuming an underlying dynamical mechanism, we are able to understand the complex topology of networked biological systems in a functionally meaningful way.

A Cluster-Based Dual-Adaptive Topology Control Approach in Wireless Sensor Networks.

PubMed

Gui, Jinsong; Zhou, Kai; Xiong, Naixue

2016-09-25

Multi-Input Multi-Output (MIMO) can improve wireless network performance. Sensors are usually single-antenna devices due to the high hardware complexity and cost, so several sensors are used to form virtual MIMO array, which is a desirable approach to efficiently take advantage of MIMO gains. Also, in large Wireless Sensor Networks (WSNs), clustering can improve the network scalability, which is an effective topology control approach. The existing virtual MIMO-based clustering schemes do not either fully explore the benefits of MIMO or adaptively determine the clustering ranges. Also, clustering mechanism needs to be further improved to enhance the cluster structure life. In this paper, we propose an improved clustering scheme for virtual MIMO-based topology construction (ICV-MIMO), which can determine adaptively not only the inter-cluster transmission modes but also the clustering ranges. Through the rational division of cluster head function and the optimization of cluster head selection criteria and information exchange process, the ICV-MIMO scheme effectively reduces the network energy consumption and improves the lifetime of the cluster structure when compared with the existing typical virtual MIMO-based scheme. Moreover, the message overhead and time complexity are still in the same order of magnitude.

Folding pathway of a multidomain protein depends on its topology of domain connectivity

PubMed Central

Inanami, Takashi; Terada, Tomoki P.; Sasai, Masaki

2014-01-01

How do the folding mechanisms of multidomain proteins depend on protein topology? We addressed this question by developing an Ising-like structure-based model and applying it for the analysis of free-energy landscapes and folding kinetics of an example protein, Escherichia coli dihydrofolate reductase (DHFR). DHFR has two domains, one comprising discontinuous N- and C-terminal parts and the other comprising a continuous middle part of the chain. The simulated folding pathway of DHFR is a sequential process during which the continuous domain folds first, followed by the discontinuous domain, thereby avoiding the rapid decrease in conformation entropy caused by the association of the N- and C-terminal parts during the early phase of folding. Our simulated results consistently explain the observed experimental data on folding kinetics and predict an off-pathway structural fluctuation at equilibrium. For a circular permutant for which the topological complexity of wild-type DHFR is resolved, the balance between energy and entropy is modulated, resulting in the coexistence of the two folding pathways. This coexistence of pathways should account for the experimentally observed complex folding behavior of the circular permutant. PMID:25267632

A Cluster-Based Dual-Adaptive Topology Control Approach in Wireless Sensor Networks

PubMed Central

Gui, Jinsong; Zhou, Kai; Xiong, Naixue

2016-01-01

Multi-Input Multi-Output (MIMO) can improve wireless network performance. Sensors are usually single-antenna devices due to the high hardware complexity and cost, so several sensors are used to form virtual MIMO array, which is a desirable approach to efficiently take advantage of MIMO gains. Also, in large Wireless Sensor Networks (WSNs), clustering can improve the network scalability, which is an effective topology control approach. The existing virtual MIMO-based clustering schemes do not either fully explore the benefits of MIMO or adaptively determine the clustering ranges. Also, clustering mechanism needs to be further improved to enhance the cluster structure life. In this paper, we propose an improved clustering scheme for virtual MIMO-based topology construction (ICV-MIMO), which can determine adaptively not only the inter-cluster transmission modes but also the clustering ranges. Through the rational division of cluster head function and the optimization of cluster head selection criteria and information exchange process, the ICV-MIMO scheme effectively reduces the network energy consumption and improves the lifetime of the cluster structure when compared with the existing typical virtual MIMO-based scheme. Moreover, the message overhead and time complexity are still in the same order of magnitude. PMID:27681731

The inside and outside: topological issues in plant cell wall biosynthesis and the roles of nucleotide sugar transporters.

PubMed

Temple, Henry; Saez-Aguayo, Susana; Reyes, Francisca C; Orellana, Ariel

2016-09-01

The cell wall is a complex extracellular matrix composed primarily of polysaccharides. Noncellulosic polysaccharides, glycoproteins and proteoglycans are synthesized in the Golgi apparatus by glycosyltransferases (GTs), which use nucleotide sugars as donors to glycosylate nascent glycan and glycoprotein acceptors that are subsequently exported to the extracellular space. Many nucleotide sugars are synthesized in the cytosol, leading to a topological issue because the active sites of most GTs are located in the Golgi lumen. Nucleotide sugar transporters (NSTs) overcome this problem by translocating nucleoside diphosphate sugars from the cytosol into the lumen of the organelle. The structures of the cell wall components synthesized in the Golgi are diverse and complex; therefore, transporter activities are necessary so that the nucleotide sugars can provide substrates for the GTs. In this review, we describe the topology of reactions involved in polysaccharide biosynthesis in the Golgi and focus on the roles of NSTs as well as their impacts on cell wall structure when they are altered. © The Author 2016. Published by Oxford University Press. All rights reserved. For permissions, please e-mail: journals.permissions@oup.com.

Persistent topological features of dynamical systems

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

Maletić, Slobodan, E-mail: slobodan@hitsz.edu.cn; Institute of Nuclear Sciences Vinča, University of Belgrade, Belgrade; Zhao, Yi, E-mail: zhao.yi@hitsz.edu.cn

Inspired by an early work of Muldoon et al., Physica D 65, 1–16 (1993), we present a general method for constructing simplicial complex from observed time series of dynamical systems based on the delay coordinate reconstruction procedure. The obtained simplicial complex preserves all pertinent topological features of the reconstructed phase space, and it may be analyzed from topological, combinatorial, and algebraic aspects. In focus of this study is the computation of homology of the invariant set of some well known dynamical systems that display chaotic behavior. Persistent homology of simplicial complex and its relationship with the embedding dimensions are examinedmore » by studying the lifetime of topological features and topological noise. The consistency of topological properties for different dynamic regimes and embedding dimensions is examined. The obtained results shed new light on the topological properties of the reconstructed phase space and open up new possibilities for application of advanced topological methods. The method presented here may be used as a generic method for constructing simplicial complex from a scalar time series that has a number of advantages compared to the mapping of the same time series to a complex network.« less

On genera of curves from high-loop generalized unitarity cuts

NASA Astrophysics Data System (ADS)

Huang, Rijun; Zhang, Yang

2013-04-01

Generalized unitarity cut of a Feynman diagram generates an algebraic system of polynomial equations. At high-loop levels, these equations may define a complex curve or a (hyper-)surface with complicated topology. We study the curve cases, i.e., a 4-dimensional L-loop diagram with (4 L-1) cuts. The topology of a complex curve is classified by its genus. Hence in this paper, we use computational algebraic geometry to calculate the genera of curves from two and three-loop unitarity cuts. The global structure of degenerate on-shell equations under some specific kinematic configurations is also sketched. The genus information can also be used to judge if a unitary cut solution could be rationally parameterized.

Molecular Knots

PubMed Central

Fielden, Stephen D. P.; Woltering, Steffen L.

2017-01-01

Abstract The first synthetic molecular trefoil knot was prepared in the late 1980s. However, it is only in the last few years that more complex small‐molecule knot topologies have been realized through chemical synthesis. The steric restrictions imposed on molecular strands by knotting can impart significant physical and chemical properties, including chirality, strong and selective ion binding, and catalytic activity. As the number and complexity of accessible molecular knot topologies increases, it will become increasingly useful for chemists to adopt the knot terminology employed by other disciplines. Here we give an overview of synthetic strategies towards molecular knots and outline the principles of knot, braid, and tangle theory appropriate to chemistry and molecular structure. PMID:28477423

Scale-free networks of the earth’s surface

NASA Astrophysics Data System (ADS)

Liu, Gang; He, Jing; Luo, Kaitian; Gao, Peichao; Ma, Lei

2016-06-01

Studying the structure of real complex systems is of paramount importance in science and engineering. Despite our understanding of lots of real systems, we hardly cognize our unique living environment — the earth. The structural complexity of the earth’s surface is, however, still unknown in detail. Here, we define the modeling of graph topology for the earth’s surface, using the satellite images of the earth’s surface under different spatial resolutions derived from Google Earth. We find that the graph topologies of the earth’s surface are scale-free networks regardless of the spatial resolutions. For different spatial resolutions, the exponents of power-law distributions and the modularity are both quite different; however, the average clustering coefficient is approximately equal to a constant. We explore the morphology study of the earth’s surface, which enables a comprehensive understanding of the morphological feature of the earth’s surface.

Cliques of Neurons Bound into Cavities Provide a Missing Link between Structure and Function.

PubMed

Reimann, Michael W; Nolte, Max; Scolamiero, Martina; Turner, Katharine; Perin, Rodrigo; Chindemi, Giuseppe; Dłotko, Paweł; Levi, Ran; Hess, Kathryn; Markram, Henry

2017-01-01

The lack of a formal link between neural network structure and its emergent function has hampered our understanding of how the brain processes information. We have now come closer to describing such a link by taking the direction of synaptic transmission into account, constructing graphs of a network that reflect the direction of information flow, and analyzing these directed graphs using algebraic topology. Applying this approach to a local network of neurons in the neocortex revealed a remarkably intricate and previously unseen topology of synaptic connectivity. The synaptic network contains an abundance of cliques of neurons bound into cavities that guide the emergence of correlated activity. In response to stimuli, correlated activity binds synaptically connected neurons into functional cliques and cavities that evolve in a stereotypical sequence toward peak complexity. We propose that the brain processes stimuli by forming increasingly complex functional cliques and cavities.

Semantic networks based on titles of scientific papers

NASA Astrophysics Data System (ADS)

Pereira, H. B. B.; Fadigas, I. S.; Senna, V.; Moret, M. A.

2011-03-01

In this paper we study the topological structure of semantic networks based on titles of papers published in scientific journals. It discusses its properties and presents some reflections on how the use of social and complex network models can contribute to the diffusion of knowledge. The proposed method presented here is applied to scientific journals where the titles of papers are in English or in Portuguese. We show that the topology of studied semantic networks are small-world and scale-free.

Condensin-driven remodelling of X chromosome topology during dosage compensation

NASA Astrophysics Data System (ADS)

Crane, Emily; Bian, Qian; McCord, Rachel Patton; Lajoie, Bryan R.; Wheeler, Bayly S.; Ralston, Edward J.; Uzawa, Satoru; Dekker, Job; Meyer, Barbara J.

2015-07-01

The three-dimensional organization of a genome plays a critical role in regulating gene expression, yet little is known about the machinery and mechanisms that determine higher-order chromosome structure. Here we perform genome-wide chromosome conformation capture analysis, fluorescent in situ hybridization (FISH), and RNA-seq to obtain comprehensive three-dimensional (3D) maps of the Caenorhabditis elegans genome and to dissect X chromosome dosage compensation, which balances gene expression between XX hermaphrodites and XO males. The dosage compensation complex (DCC), a condensin complex, binds to both hermaphrodite X chromosomes via sequence-specific recruitment elements on X (rex sites) to reduce chromosome-wide gene expression by half. Most DCC condensin subunits also act in other condensin complexes to control the compaction and resolution of all mitotic and meiotic chromosomes. By comparing chromosome structure in wild-type and DCC-defective embryos, we show that the DCC remodels hermaphrodite X chromosomes into a sex-specific spatial conformation distinct from autosomes. Dosage-compensated X chromosomes consist of self-interacting domains (~1 Mb) resembling mammalian topologically associating domains (TADs). TADs on X chromosomes have stronger boundaries and more regular spacing than on autosomes. Many TAD boundaries on X chromosomes coincide with the highest-affinity rex sites and become diminished or lost in DCC-defective mutants, thereby converting the topology of X to a conformation resembling autosomes. rex sites engage in DCC-dependent long-range interactions, with the most frequent interactions occurring between rex sites at DCC-dependent TAD boundaries. These results imply that the DCC reshapes the topology of X chromosomes by forming new TAD boundaries and reinforcing weak boundaries through interactions between its highest-affinity binding sites. As this model predicts, deletion of an endogenous rex site at a DCC-dependent TAD boundary using CRISPR/Cas9 greatly diminished the boundary. Thus, the DCC imposes a distinct higher-order structure onto X chromosomes while regulating gene expression chromosome-wide.

Condensin-Driven Remodeling of X-Chromosome Topology during Dosage Compensation

PubMed Central

Crane, Emily; Bian, Qian; McCord, Rachel Patton; Lajoie, Bryan R.; Wheeler, Bayly S.; Ralston, Edward J.; Uzawa, Satoru; Dekker, Job; Meyer, Barbara J.

2015-01-01

The three-dimensional organization of a genome plays a critical role in regulating gene expression, yet little is known about the machinery and mechanisms that determine higher-order chromosome structure1,2. Here we perform genome-wide chromosome conformation capture analysis, FISH, and RNA-seq to obtain comprehensive 3D maps of the Caenorhabditis elegans genome and to dissect X-chromosome dosage compensation, which balances gene expression between XX hermaphrodites and XO males. The dosage compensation complex (DCC), a condensin complex, binds to both hermaphrodite X chromosomes via sequence-specific recruitment elements on X (rex sites) to reduce chromosome-wide gene expression by half3–7. Most DCC condensin subunits also act in other condensin complexes to control the compaction and resolution of all mitotic and meiotic chromosomes5,6. By comparing chromosome structure in wild-type and DCC-defective embryos, we show that the DCC remodels hermaphrodite X chromosomes into a sex-specific spatial conformation distinct from autosomes. Dosage-compensated X chromosomes consist of self-interacting domains (~1 Mb) resembling mammalian Topologically Associating Domains (TADs)8,9. TADs on X have stronger boundaries and more regular spacing than on autosomes. Many TAD boundaries on X coincide with the highest-affinity rex sites and become diminished or lost in DCC-defective mutants, thereby converting the topology of X to a conformation resembling autosomes. rex sites engage in DCC-dependent long-range interactions, with the most frequent interactions occurring between rex sites at DCC-dependent TAD boundaries. These results imply that the DCC reshapes the topology of X by forming new TAD boundaries and reinforcing weak boundaries through interactions between its highest-affinity binding sites. As this model predicts, deletion of an endogenous rex site at a DCC-dependent TAD boundary using CRISPR/Cas9 greatly diminished the boundary. Thus, the DCC imposes a distinct higher-order structure onto X while regulating gene expression chromosome wide. PMID:26030525

The Topology of Symmetric Tensor Fields

NASA Technical Reports Server (NTRS)

Levin, Yingmei; Batra, Rajesh; Hesselink, Lambertus; Levy, Yuval

1997-01-01

Combinatorial topology, also known as "rubber sheet geometry", has extensive applications in geometry and analysis, many of which result from connections with the theory of differential equations. A link between topology and differential equations is vector fields. Recent developments in scientific visualization have shown that vector fields also play an important role in the analysis of second-order tensor fields. A second-order tensor field can be transformed into its eigensystem, namely, eigenvalues and their associated eigenvectors without loss of information content. Eigenvectors behave in a similar fashion to ordinary vectors with even simpler topological structures due to their sign indeterminacy. Incorporating information about eigenvectors and eigenvalues in a display technique known as hyperstreamlines reveals the structure of a tensor field. The simplify and often complex tensor field and to capture its important features, the tensor is decomposed into an isotopic tensor and a deviator. A tensor field and its deviator share the same set of eigenvectors, and therefore they have a similar topological structure. A a deviator determines the properties of a tensor field, while the isotopic part provides a uniform bias. Degenerate points are basic constituents of tensor fields. In 2-D tensor fields, there are only two types of degenerate points; while in 3-D, the degenerate points can be characterized in a Q'-R' plane. Compressible and incompressible flows share similar topological feature due to the similarity of their deviators. In the case of the deformation tensor, the singularities of its deviator represent the area of vortex core in the field. In turbulent flows, the similarities and differences of the topology of the deformation and the Reynolds stress tensors reveal that the basic addie-viscosity assuptions have their validity in turbulence modeling under certain conditions.

Social network analysis of character interaction in the Stargate and Star Trek television series

NASA Astrophysics Data System (ADS)

Tan, Melody Shi Ai; Ujum, Ephrance Abu; Ratnavelu, Kuru

This paper undertakes a social network analysis of two science fiction television series, Stargate and Star Trek. Television series convey stories in the form of character interaction, which can be represented as “character networks”. We connect each pair of characters that exchanged spoken dialogue in any given scene demarcated in the television series transcripts. These networks are then used to characterize the overall structure and topology of each series. We find that the character networks of both series have similar structure and topology to that found in previous work on mythological and fictional networks. The character networks exhibit the small-world effects but found no significant support for power-law. Since the progression of an episode depends to a large extent on the interaction between each of its characters, the underlying network structure tells us something about the complexity of that episode’s storyline. We assessed the complexity using techniques from spectral graph theory. We found that the episode networks are structured either as (1) closed networks, (2) those containing bottlenecks that connect otherwise disconnected clusters or (3) a mixture of both.

Relating Topological Determinants of Complex Networks to Their Spectral Properties: Structural and Dynamical Effects

NASA Astrophysics Data System (ADS)

Castellano, Claudio; Pastor-Satorras, Romualdo

2017-10-01

The largest eigenvalue of a network's adjacency matrix and its associated principal eigenvector are key elements for determining the topological structure and the properties of dynamical processes mediated by it. We present a physically grounded expression relating the value of the largest eigenvalue of a given network to the largest eigenvalue of two network subgraphs, considered as isolated: the hub with its immediate neighbors and the densely connected set of nodes with maximum K -core index. We validate this formula by showing that it predicts, with good accuracy, the largest eigenvalue of a large set of synthetic and real-world topologies. We also present evidence of the consequences of these findings for broad classes of dynamics taking place on the networks. As a by-product, we reveal that the spectral properties of heterogeneous networks built according to the linear preferential attachment model are qualitatively different from those of their static counterparts.

IR-spectroscopical investigations on the glass structure of porous and sintered compacts of colloidal silica gels

NASA Astrophysics Data System (ADS)

Clasen, Rolf; Hornfeck, M.; Theiss, Wolfgang

1991-08-01

The forming and sintering of fumed silica powders is an interesting route for the preparation of large, very pure or doped silica glasses with a precise geometry. The processing from the shaping of a porous compact to the sintering of transparent silica glass can be successfully investigated with optical spectroscopy. As only the dielectric function DF (a dielectric function is the square root of the complex refractive index) characterizes the material, the vibrational bands were calculated from reflectance measurements. In compacts of fine particles, the topology cannot be neglected. Therefore, the models describing topological effects are briefly reviewed. With these model calculations it could be proven that new bands in the compacts and the significant shifts in the reflectance spectra during sintering are mainly caused by topological effects and that changes in the glass structure play only a secondary role.

Optimal Topology of Aircraft Rib and Spar Structures under Aeroelastic Loads

NASA Technical Reports Server (NTRS)

Stanford, Bret K.; Dunning, Peter D.

2014-01-01

Several topology optimization problems are conducted within the ribs and spars of a wing box. It is desired to locate the best position of lightening holes, truss/cross-bracing, etc. A variety of aeroelastic metrics are isolated for each of these problems: elastic wing compliance under trim loads and taxi loads, stress distribution, and crushing loads. Aileron effectiveness under a constant roll rate is considered, as are dynamic metrics: natural vibration frequency and flutter. This approach helps uncover the relationship between topology and aeroelasticity in subsonic transport wings, and can therefore aid in understanding the complex aircraft design process which must eventually consider all these metrics and load cases simultaneously.

Evolution of heliospheric magnetized configurations via topological invariants

NASA Astrophysics Data System (ADS)

Roth, Ilan

2013-07-01

The analogy between magnetohydrodynamics (MHD) and knot theory is utilized in presenting a new method for an analysis of stability and evolution of complex magnetic heliospheric flux tubes. Planar projection of a three-dimensional magnetic configuration depicts the structure as a two-dimensional diagram with crossings, to which one may assign mathematical operations leading to robust topological invariants. These invariants enrich the topological information of magnetic configurations beyond helicity. It is conjectured that the field which emerges from the solar photosphere is structured as one of the simplest knots-unknot or prime knot-and these flux ropes are then stretched while carried by the solar wind into the interplanetary medium. Preservation of invariants for small diffusivity and large cross section of the emerging magnetic flux makes them impervious to large scale reconnection, allowing us to predict the observed structures at 1 AU as elongated prime knots. Similar structures may be observed in magnetic clouds which got disconnected from their footpoints and in ion drop-out configurations from a compact flare source in solar impulsive solar events. Observation of small scale magnetic features consistent with prime knots may indicate spatial intermittency and non-Gaussian statistics in the turbulent cascade process. For flux tubes with higher resistivity, magnetic energy decay rate should decrease with increased knot complexity as the invariants are then harder to be violated. These observations could be confirmed if adjacent satellites happen to measure distinctly oriented magnetic fields with directionally varying suprathermal particle fluxes.

Small Modifications to Network Topology Can Induce Stochastic Bistable Spiking Dynamics in a Balanced Cortical Model

PubMed Central

McDonnell, Mark D.; Ward, Lawrence M.

2014-01-01

Abstract Directed random graph models frequently are used successfully in modeling the population dynamics of networks of cortical neurons connected by chemical synapses. Experimental results consistently reveal that neuronal network topology is complex, however, in the sense that it differs statistically from a random network, and differs for classes of neurons that are physiologically different. This suggests that complex network models whose subnetworks have distinct topological structure may be a useful, and more biologically realistic, alternative to random networks. Here we demonstrate that the balanced excitation and inhibition frequently observed in small cortical regions can transiently disappear in otherwise standard neuronal-scale models of fluctuation-driven dynamics, solely because the random network topology was replaced by a complex clustered one, whilst not changing the in-degree of any neurons. In this network, a small subset of cells whose inhibition comes only from outside their local cluster are the cause of bistable population dynamics, where different clusters of these cells irregularly switch back and forth from a sparsely firing state to a highly active state. Transitions to the highly active state occur when a cluster of these cells spikes sufficiently often to cause strong unbalanced positive feedback to each other. Transitions back to the sparsely firing state rely on occasional large fluctuations in the amount of non-local inhibition received. Neurons in the model are homogeneous in their intrinsic dynamics and in-degrees, but differ in the abundance of various directed feedback motifs in which they participate. Our findings suggest that (i) models and simulations should take into account complex structure that varies for neuron and synapse classes; (ii) differences in the dynamics of neurons with similar intrinsic properties may be caused by their membership in distinctive local networks; (iii) it is important to identify neurons that share physiological properties and location, but differ in their connectivity. PMID:24743633

Bribery games on interdependent complex networks.

PubMed

Verma, Prateek; Nandi, Anjan K; Sengupta, Supratim

2018-08-07

Bribe demands present a social conflict scenario where decisions have wide-ranging economic and ethical consequences. Nevertheless, such incidents occur daily in many countries across the globe. Harassment bribery constitute a significant sub-set of such bribery incidents where a government official demands a bribe for providing a service to a citizen legally entitled to it. We employ an evolutionary game-theoretic framework to analyse the evolution of corrupt and honest strategies in structured populations characterized by an interdependent complex network. The effects of changing network topology, average number of links and asymmetry in size of the citizen and officer population on the proliferation of incidents of bribery are explored. A complex network topology is found to be beneficial for the dominance of corrupt strategies over a larger region of phase space when compared with the outcome for a regular network, for equal citizen and officer population sizes. However, the extent of the advantage depends critically on the network degree and topology. A different trend is observed when there is a difference between the citizen and officer population sizes. Under those circumstances, increasing randomness of the underlying citizen network can be beneficial to the fixation of honest officers up to a certain value of the network degree. Our analysis reveals how the interplay between network topology, connectivity and strategy update rules can affect population level outcomes in such asymmetric games. Copyright © 2018 Elsevier Ltd. All rights reserved.

Complex topological structures of frustrated liquid crystals with potential for optics and photonics (Presentation Recording)

NASA Astrophysics Data System (ADS)

Žumer, Slobodan; Čančula, Miha; Čopar, Simon; Ravnik, Miha

2015-10-01

Geometrical constrains and intrinsic chirality in nematic mesophases enable formation of stable and metastable complex defect structures. Recently selected knotted and linked disclinations have been formed using laser manipulation of nematic braids entangling colloidal particles in nematic colloids [Tkalec et al., Science 2011; Copar et al., PNAS 2015]. In unwinded chiral nematic phases stable and metastable toron and hopfion defects have been implemented by laser tweezers [Smalyukh et al., Nature Materials 2010; Chen et al., PRL2013] and in chiral nematic colloids particles dressed by solitonic deformations [Porenta et al., Sci. Rep. 2014]. Modelling studies based on the numerical minimisation of the phenomenological free energy, supported with the adapted topological theory [Copar and Zumer, PRL 2011; Copar, Phys. Rep. 2014] allow describing the observed nematic defect structures and also predicting numerous structures in confined blue phases [Fukuda and Zumer, Nature Comms 2011 and PRL 2011] and stable knotted disclinations in cholesteric droplets with homeotropic boundary [Sec et al., Nature Comms 2014]. Coupling the modeling with finite difference time domain light field computation enables understanding of light propagation and light induced restructuring in these mesophases. The method was recently demonstrated for the description of low intensity light beam changes during the propagation along disclination lines [Brasselet et al., PRL 2009; Cancula et al., PRE 2014]. Allowing also high intensity light an order restructuring is induced [Porenta et al., Soft Matter 2012; Cancula et al., 2015]. These approaches help to uncover the potential of topological structures for beyond-display optical and photonic applications.

Topology polymorphism graph for lung tumor segmentation in PET-CT images.

PubMed

Cui, Hui; Wang, Xiuying; Zhou, Jianlong; Eberl, Stefan; Yin, Yong; Feng, Dagan; Fulham, Michael

2015-06-21

Accurate lung tumor segmentation is problematic when the tumor boundary or edge, which reflects the advancing edge of the tumor, is difficult to discern on chest CT or PET. We propose a 'topo-poly' graph model to improve identification of the tumor extent. Our model incorporates an intensity graph and a topology graph. The intensity graph provides the joint PET-CT foreground similarity to differentiate the tumor from surrounding tissues. The topology graph is defined on the basis of contour tree to reflect the inclusion and exclusion relationship of regions. By taking into account different topology relations, the edges in our model exhibit topological polymorphism. These polymorphic edges in turn affect the energy cost when crossing different topology regions under a random walk framework, and hence contribute to appropriate tumor delineation. We validated our method on 40 patients with non-small cell lung cancer where the tumors were manually delineated by a clinical expert. The studies were separated into an 'isolated' group (n = 20) where the lung tumor was located in the lung parenchyma and away from associated structures / tissues in the thorax and a 'complex' group (n = 20) where the tumor abutted / involved a variety of adjacent structures and had heterogeneous FDG uptake. The methods were validated using Dice's similarity coefficient (DSC) to measure the spatial volume overlap and Hausdorff distance (HD) to compare shape similarity calculated as the maximum surface distance between the segmentation results and the manual delineations. Our method achieved an average DSC of 0.881 ± 0.046 and HD of 5.311 ± 3.022 mm for the isolated cases and DSC of 0.870 ± 0.038 and HD of 9.370 ± 3.169 mm for the complex cases. Student's t-test showed that our model outperformed the other methods (p-values <0.05).

GlycoDeNovo - an Efficient Algorithm for Accurate de novo Glycan Topology Reconstruction from Tandem Mass Spectra

NASA Astrophysics Data System (ADS)

Hong, Pengyu; Sun, Hui; Sha, Long; Pu, Yi; Khatri, Kshitij; Yu, Xiang; Tang, Yang; Lin, Cheng

2017-08-01

A major challenge in glycomics is the characterization of complex glycan structures that are essential for understanding their diverse roles in many biological processes. We present a novel efficient computational approach, named GlycoDeNovo, for accurate elucidation of the glycan topologies from their tandem mass spectra. Given a spectrum, GlycoDeNovo first builds an interpretation-graph specifying how to interpret each peak using preceding interpreted peaks. It then reconstructs the topologies of peaks that contribute to interpreting the precursor ion. We theoretically prove that GlycoDeNovo is highly efficient. A major innovative feature added to GlycoDeNovo is a data-driven IonClassifier which can be used to effectively rank candidate topologies. IonClassifier is automatically learned from experimental spectra of known glycans to distinguish B- and C-type ions from all other ion types. Our results showed that GlycoDeNovo is robust and accurate for topology reconstruction of glycans from their tandem mass spectra. [Figure not available: see fulltext.

The Topographical Mapping in Drosophila Central Complex Network and Its Signal Routing

PubMed Central

Chang, Po-Yen; Su, Ta-Shun; Shih, Chi-Tin; Lo, Chung-Chuan

2017-01-01

Neural networks regulate brain functions by routing signals. Therefore, investigating the detailed organization of a neural circuit at the cellular levels is a crucial step toward understanding the neural mechanisms of brain functions. To study how a complicated neural circuit is organized, we analyzed recently published data on the neural circuit of the Drosophila central complex, a brain structure associated with a variety of functions including sensory integration and coordination of locomotion. We discovered that, except for a small number of “atypical” neuron types, the network structure formed by the identified 194 neuron types can be described by only a few simple mathematical rules. Specifically, the topological mapping formed by these neurons can be reconstructed by applying a generation matrix on a small set of initial neurons. By analyzing how information flows propagate with or without the atypical neurons, we found that while the general pattern of signal propagation in the central complex follows the simple topological mapping formed by the “typical” neurons, some atypical neurons can substantially re-route the signal pathways, implying specific roles of these neurons in sensory signal integration. The present study provides insights into the organization principle and signal integration in the central complex. PMID:28443014

Designed topology and site-selective metal composition in tetranuclear [MM'...M'M] linear complexes.

PubMed

Barrios, Leoní A; Aguilà, David; Roubeau, Olivier; Gamez, Patrick; Ribas-Ariño, Jordi; Teat, Simon J; Aromí, Guillem

2009-10-26

The ligand 1,3-bis[3-oxo-3-(2-hydroxyphenyl)propionyl]benzene (H(4)L), designed to align transition metals into tetranuclear linear molecules, reacts with M(II) salts (M=Ni, Co, Cu) to yield complexes with the expected [MMMM] topology. The novel complexes [Co(4)L(2)(py)(6)] (2; py=pyridine) and [Na(py)(2)][Cu(4)L(2)(py)(4)](ClO(4)) (3) have been crystallographically characterised. The metal sites in complexes 2 and 3, together with previously characterised [Ni(4)L(2)(py)(6)] (1), favour different coordination geometries. These have been exploited for the deliberate synthesis of the heterometallic complex [Cu(2)Ni(2)L(2)(py)(6)] (4). Complexes 1, 2, 3 and 4 exhibit antiferromagnetic interactions between pairs of metals within each cluster, leading to S=0 spin ground states, except for the latter cluster, which features two quasi-independent S=1/2 moieties within the molecule. Complex 4 gathers the structural and physical conditions, thus allowing it to be considered as prototype of a two-qbit quantum gate.

A Multi-Resolution Data Structure for Two-Dimensional Morse Functions

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

Bremer, P-T; Edelsbrunner, H; Hamann, B

2003-07-30

The efficient construction of simplified models is a central problem in the field of visualization. We combine topological and geometric methods to construct a multi-resolution data structure for functions over two-dimensional domains. Starting with the Morse-Smale complex we build a hierarchy by progressively canceling critical points in pairs. The data structure supports mesh traversal operations similar to traditional multi-resolution representations.

JWST ISIM Primary Structure and Kinematic Mount Configuration

NASA Technical Reports Server (NTRS)

Bartoszyk, Andrew; Carnahan, Tim; Hendricks, Steve; Kaprielian, Charles; Kuhn, Jonathan; Kunt, Cengiz

2004-01-01

In this presentation we will review the evolution of the ISIM primary structure tube topology and kinematic mount configuration to the current baseline concept. We will also show optimization procedures used and challenges resulting from complex joints under launch loads. Two additional key ISIM structure challenges of meeting thermal distortion and stability requirements and metal-composite bonded joint survivability at cryogenic temperatures are covered in other presentations.

Edge states at the interface of non-Hermitian systems

NASA Astrophysics Data System (ADS)

Yuce, C.

2018-04-01

Topological edge states appear at the interface of two topologically distinct Hermitian insulators. We study the extension of this idea to non-Hermitian systems. We consider P T -symmetric and topologically distinct non-Hermitian insulators with real spectra and study topological edge states at the interface of them. We show that P T symmetry is spontaneously broken at the interface during the topological phase transition. Therefore, topological edge states with complex energy eigenvalues appear at the interface. We apply our idea to a complex extension of the Su-Schrieffer-Heeger model.

Topological Characteristics of the Hong Kong Stock Market: A Test-based P-threshold Approach to Understanding Network Complexity

NASA Astrophysics Data System (ADS)

Xu, Ronghua; Wong, Wing-Keung; Chen, Guanrong; Huang, Shuo

2017-02-01

In this paper, we analyze the relationship among stock networks by focusing on the statistically reliable connectivity between financial time series, which accurately reflects the underlying pure stock structure. To do so, we firstly filter out the effect of market index on the correlations between paired stocks, and then take a t-test based P-threshold approach to lessening the complexity of the stock network based on the P values. We demonstrate the superiority of its performance in understanding network complexity by examining the Hong Kong stock market. By comparing with other filtering methods, we find that the P-threshold approach extracts purely and significantly correlated stock pairs, which reflect the well-defined hierarchical structure of the market. In analyzing the dynamic stock networks with fixed-size moving windows, our results show that three global financial crises, covered by the long-range time series, can be distinguishingly indicated from the network topological and evolutionary perspectives. In addition, we find that the assortativity coefficient can manifest the financial crises and therefore can serve as a good indicator of the financial market development.

Polymer-stabilized liquid crystalline topological defect network for micro-pixelated optical devices

NASA Astrophysics Data System (ADS)

Araoka, Fumito; Le, Khoa V.; Fujii, Shuji; Orihara, Hiroshi; Sasaki, Yuji

2018-02-01

Spatially and temporally controlled topological defects in nematic liquid crystals (NLCs) are promising for its potential in optical applications. Utilization of self-organization is a key to fabricate complex micro- and nano-structures which are often difficult to obtain by conventional lithographic tools. Using photo-polymerization technique, here we show a polymer-stabilized NLC having a micro-pixelated structure of regularly ordered umbilical defects which are induced by an electric field. Due to the formation of polymer network, the self-organized pattern is kept stable without deterioration. Moreover, the polymer network allows to template other LCs whose optical properties can be tuned with external stimuli such as temperature and electric fields.

Flow Structure and Surface Topology on a UCAV Planform

NASA Astrophysics Data System (ADS)

Elkhoury, Michel; Yavuz, Metin; Rockwell, Donald

2003-11-01

Flow past a X-45 UCAV planform involves the complex generation and interaction of vortices, their breakdown and occurrence of surface separation and stall. A cinema technique of high-image-density particle image velocimetry, in conjunction with dye visualization, allows characterization of the time-averaged and instantaneous states of the flow, in terms of critical points of the near-surface streamlines. These features are related to patterns of surface normal vorticity and velocity fluctuation. Spectral analysis of the naturally occurring unsteadiness of the flow allows definition of the most effective frequencies for small-amplitude perturbation of the wing, which leads to substantial alterations of the aforementioned patterns of flow structure and topology adjacent to the surface.

Metal-organic coordination architectures of tetrazole heterocycle ligands bearing acetate groups: Synthesis, characterization and magnetic properties

NASA Astrophysics Data System (ADS)

Hu, Bo-Wen; Zheng, Xiang-Yu; Ding, Cheng

2015-12-01

Two new coordination complexes with tetrazole heterocycle ligands bearing acetate groups, [Co(L)2]n (1) and [Co3(L)4(N3)2·2MeOH]n (2) (L=tetrazole-1-acetate) have been synthesized and structurally characterized. Single crystal structure analysis shows that the cobalt-complex 1 has the 3D 3,6-connected (42.6)2(44.62.88.10)-ant topology. By introducing azide in this system, complex 2 forms the 2D network containing the [Co3] units. And the magnetic properties of 1 and 2 have been studied.

Structural and topological phase transitions on the German Stock Exchange

NASA Astrophysics Data System (ADS)

Wiliński, M.; Sienkiewicz, A.; Gubiec, T.; Kutner, R.; Struzik, Z. R.

2013-12-01

We find numerical and empirical evidence for dynamical, structural and topological phase transitions on the (German) Frankfurt Stock Exchange (FSE) in the temporal vicinity of the worldwide financial crash. Using the Minimal Spanning Tree (MST) technique, a particularly useful canonical tool of the graph theory, two transitions of the topology of a complex network representing the FSE were found. The first transition is from a hierarchical scale-free MST representing the stock market before the recent worldwide financial crash, to a superstar-like MST decorated by a scale-free hierarchy of trees representing the market’s state for the period containing the crash. Subsequently, a transition is observed from this transient, (meta)stable state of the crash to a hierarchical scale-free MST decorated by several star-like trees after the worldwide financial crash. The phase transitions observed are analogous to the ones we obtained earlier for the Warsaw Stock Exchange and more pronounced than those found by Onnela-Chakraborti-Kaski-Kertész for the S&P 500 index in the vicinity of Black Monday (October 19, 1987) and also in the vicinity of January 1, 1998. Our results provide an empirical foundation for the future theory of dynamical, structural and topological phase transitions on financial markets.

Hippocampal Replay Captures the Unique Topological Structure of a Novel Environment

PubMed Central

Wu, Xiaojing

2014-01-01

Hippocampal place-cell replay has been proposed as a fundamental mechanism of learning and memory, which might support navigational learning and planning. An important hypothesis of relevance to these proposed functions is that the information encoded in replay should reflect the topological structure of experienced environments; that is, which places in the environment are connected with which others. Here we report several attributes of replay observed in rats exploring a novel forked environment that support the hypothesis. First, we observed that overlapping replays depicting divergent trajectories through the fork recruited the same population of cells with the same firing rates to represent the common portion of the trajectories. Second, replay tended to be directional and to flip the represented direction at the fork. Third, replay-associated sharp-wave–ripple events in the local field potential exhibited substructure that mapped onto the maze topology. Thus, the spatial complexity of our recording environment was accurately captured by replay: the underlying neuronal activities reflected the bifurcating shape, and both directionality and associated ripple structure reflected the segmentation of the maze. Finally, we observed that replays occurred rapidly after small numbers of experiences. Our results suggest that hippocampal replay captures learned information about environmental topology to support a role in navigation. PMID:24806672

Towards a Phylogenetic Approach to the Composition of Species Complexes in the North and Central American Triatoma, Vectors of Chagas Disease

PubMed Central

de la Rúa, Nicholas M.; Bustamante, Dulce M.; Menes, Marianela; Stevens, Lori; Monroy, Carlota; Kilpatrick, William; Rizzo, Donna; Klotz, Stephen A.; Schmidt, Justin; Axen, Heather J.; Dorn, Patricia L.

2014-01-01

Phylogenetic relationships of insect vectors of parasitic diseases are important for understanding the evolution of epidemiologically relevant traits, and may be useful in vector control. The subfamily Triatominae (Hemiptera:Reduviidae) includes ~140 extant species arranged in five tribes comprised of 15 genera. The genus Triatoma is the most species-rich and contains important vectors of Trypanosoma cruzi, the causative agent of Chagas disease. Triatoma species were grouped into complexes originally by morphology and more recently with the addition of information from molecular phylogenetics (the four-complex hypothesis); however, without a strict adherence to monophyly. To date, the validity of proposed species complexes has not been tested by statistical tests of topology. The goal of this study was to clarify the systematics of 19 Triatoma species from North and Central America. We inferred their evolutionary relatedness using two independent data sets: the complete nuclear Internal Transcribed Spacer-2 ribosomal DNA (ITS-2 rDNA) and head morphometrics. In addition, we used the Shimodaira-Hasegawa statistical test of topology to assess the fit of the data to a set of competing systematic hypotheses (topologies). An unconstrained topology inferred from the ITS-2 data was compared to topologies constrained based on the four-complex hypothesis or one inferred from our morphometry results. The unconstrained topology represents a statistically significant better fit of the molecular data than either the four-complex or the morphometric topology. We propose an update to the composition of species complexes in the North and Central American Triatoma, based on a phylogeny inferred from ITS-2 as a first step towards updating the phylogeny of the complexes based on monophyly and statistical tests of topologies. PMID:24681261

Topological Vulnerability Evaluation Model Based on Fractal Dimension of Complex Networks.

PubMed

Gou, Li; Wei, Bo; Sadiq, Rehan; Sadiq, Yong; Deng, Yong

2016-01-01

With an increasing emphasis on network security, much more attentions have been attracted to the vulnerability of complex networks. In this paper, the fractal dimension, which can reflect space-filling capacity of networks, is redefined as the origin moment of the edge betweenness to obtain a more reasonable evaluation of vulnerability. The proposed model combining multiple evaluation indexes not only overcomes the shortage of average edge betweenness's failing to evaluate vulnerability of some special networks, but also characterizes the topological structure and highlights the space-filling capacity of networks. The applications to six US airline networks illustrate the practicality and effectiveness of our proposed method, and the comparisons with three other commonly used methods further validate the superiority of our proposed method.

Inferring topologies via driving-based generalized synchronization of two-layer networks

NASA Astrophysics Data System (ADS)

Wang, Yingfei; Wu, Xiaoqun; Feng, Hui; Lu, Jun-an; Xu, Yuhua

2016-05-01

The interaction topology among the constituents of a complex network plays a crucial role in the network’s evolutionary mechanisms and functional behaviors. However, some network topologies are usually unknown or uncertain. Meanwhile, coupling delays are ubiquitous in various man-made and natural networks. Hence, it is necessary to gain knowledge of the whole or partial topology of a complex dynamical network by taking into consideration communication delay. In this paper, topology identification of complex dynamical networks is investigated via generalized synchronization of a two-layer network. Particularly, based on the LaSalle-type invariance principle of stochastic differential delay equations, an adaptive control technique is proposed by constructing an auxiliary layer and designing proper control input and updating laws so that the unknown topology can be recovered upon successful generalized synchronization. Numerical simulations are provided to illustrate the effectiveness of the proposed method. The technique provides a certain theoretical basis for topology inference of complex networks. In particular, when the considered network is composed of systems with high-dimension or complicated dynamics, a simpler response layer can be constructed, which is conducive to circuit design. Moreover, it is practical to take into consideration perturbations caused by control input. Finally, the method is applicable to infer topology of a subnetwork embedded within a complex system and locate hidden sources. We hope the results can provide basic insight into further research endeavors on understanding practical and economical topology inference of networks.

Topological phase transitions and quantum Hall effect in the graphene family

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

Ledwith, Patrick John; Kort-Kamp, Wilton Junior de Melo; Dalvit, Diego Alejandro Roberto

Monolayer staggered materials of the graphene family present intrinsic spin-orbit coupling and can be driven through several topological phase transitions using external circularly polarized lasers and static electric or magnetic fields. We show how topological features arising from photoinduced phase transitions and the magnetic-field-induced quantum Hall effect coexist in these materials and simultaneously impact their Hall conductivity through their corresponding charge Chern numbers. We also show that the spectral response of the longitudinal conductivity contains signatures of the various phase-transition boundaries, that the transverse conductivity encodes information about the topology of the band structure, and that both present resonant peaksmore » which can be unequivocally associated with one of the four inequivalent Dirac cones present in these materials. As a result, this complex optoelectronic response can be probed with straightforward Faraday rotation experiments, allowing the study of the crossroads between quantum Hall physics, spintronics, and valleytronics.« less

Topological phase transitions and quantum Hall effect in the graphene family

NASA Astrophysics Data System (ADS)

Ledwith, P.; Kort-Kamp, W. J. M.; Dalvit, D. A. R.

2018-04-01

Monolayer staggered materials of the graphene family present intrinsic spin-orbit coupling and can be driven through several topological phase transitions using external circularly polarized lasers and static electric or magnetic fields. We show how topological features arising from photoinduced phase transitions and the magnetic-field-induced quantum Hall effect coexist in these materials and simultaneously impact their Hall conductivity through their corresponding charge Chern numbers. We also show that the spectral response of the longitudinal conductivity contains signatures of the various phase-transition boundaries, that the transverse conductivity encodes information about the topology of the band structure, and that both present resonant peaks which can be unequivocally associated with one of the four inequivalent Dirac cones present in these materials. This complex optoelectronic response can be probed with straightforward Faraday rotation experiments, allowing the study of the crossroads between quantum Hall physics, spintronics, and valleytronics.

Topological phase transitions and quantum Hall effect in the graphene family

DOE PAGES

Ledwith, Patrick John; Kort-Kamp, Wilton Junior de Melo; Dalvit, Diego Alejandro Roberto

2018-04-15

Monolayer staggered materials of the graphene family present intrinsic spin-orbit coupling and can be driven through several topological phase transitions using external circularly polarized lasers and static electric or magnetic fields. We show how topological features arising from photoinduced phase transitions and the magnetic-field-induced quantum Hall effect coexist in these materials and simultaneously impact their Hall conductivity through their corresponding charge Chern numbers. We also show that the spectral response of the longitudinal conductivity contains signatures of the various phase-transition boundaries, that the transverse conductivity encodes information about the topology of the band structure, and that both present resonant peaksmore » which can be unequivocally associated with one of the four inequivalent Dirac cones present in these materials. As a result, this complex optoelectronic response can be probed with straightforward Faraday rotation experiments, allowing the study of the crossroads between quantum Hall physics, spintronics, and valleytronics.« less

Fermiology and Superconductivity of Topological Surface States in PdTe2

NASA Astrophysics Data System (ADS)

Clark, O. J.; Neat, M. J.; Okawa, K.; Bawden, L.; Marković, I.; Mazzola, F.; Feng, J.; Sunko, V.; Riley, J. M.; Meevasana, W.; Fujii, J.; Vobornik, I.; Kim, T. K.; Hoesch, M.; Sasagawa, T.; Wahl, P.; Bahramy, M. S.; King, P. D. C.

2018-04-01

We study the low-energy surface electronic structure of the transition-metal dichalcogenide superconductor PdTe2 by spin- and angle-resolved photoemission, scanning tunneling microscopy, and density-functional theory-based supercell calculations. Comparing PdTe2 with its sister compound PtSe2 , we demonstrate how enhanced interlayer hopping in the Te-based material drives a band inversion within the antibonding p -orbital manifold well above the Fermi level. We show how this mediates spin-polarized topological surface states which form rich multivalley Fermi surfaces with complex spin textures. Scanning tunneling spectroscopy reveals type-II superconductivity at the surface, and moreover shows no evidence for an unconventional component of its superconducting order parameter, despite the presence of topological surface states.

Synthesis and structure of 1,3-dimethyl-5-(p-sulfonamide-phenylazo)-6-aminouracil and its Ni(II) complex: Topological insights and investigation for noncovalent interactions

NASA Astrophysics Data System (ADS)

Debnath, Diptanu; Roy, Subhadip; Purkayastha, Atanu; Bauzá, Antonio; Choudhury, Rupasree; Ganguly, Rakesh; Frontera, Antonio; Misra, Tarun Kumar

2017-08-01

The azo-derivative, 1,3-dimethyl-5-(p-sulfonamide-phenylazo)-6-aminouracil (HL) containing 6-aminouracil (a biomolecule) and sulfonamide functionality (commonly found in sulfa-drugs), and its Ni(II) complex, NiIIL2 were synthesized. Single-crystal X-ray diffraction studies show that the ligand (HL) consists of an E conformation about the azo-linkage with a nearly planar geometry and the complex possesses distorted square planar geometry. The H-bonded underlying networks of HL and NiIIL2 were topologically classified revealing distinct topological types, namely tts and hxl, respectively. Moreover, topology of molecular packings in HL and NiIIL2 has also been discussed. Density functional theory (DFT) calculations, at the M06-2X/def2TZVP level of theory, are employed to characterize a great variety of non-covalent interactions that explicitly show the importance of antiparallel stacking interactions established by π--π+ interactions and H-bonds in the self-assembled dimmers in HL and lp-π/C-H⋯π interactions in NiIIL2. The results of NMR and UV-vis spectroscopies evidence that the ligand exists in hydrazone-imine-keto (B) tautomeric form in solution. The ligand absorption bands consist of the overlapping bands of π→π* and n→π* transitions. The complex experiences electronic transitions that consist of basically ILCT in character with some sort of participation of the atomic d-orbitals of the nickel. The pKa value of the ligand is found to be 4.09.

Decoding Structural Properties of a Partially Unfolded Protein Substrate: En Route to Chaperone Binding.

PubMed

Nagpal, Suhani; Tiwari, Satyam; Mapa, Koyeli; Thukral, Lipi

2015-01-01

Many proteins comprising of complex topologies require molecular chaperones to achieve their unique three-dimensional folded structure. The E.coli chaperone, GroEL binds with a large number of unfolded and partially folded proteins, to facilitate proper folding and prevent misfolding and aggregation. Although the major structural components of GroEL are well defined, scaffolds of the non-native substrates that determine chaperone-mediated folding have been difficult to recognize. Here we performed all-atomistic and replica-exchange molecular dynamics simulations to dissect non-native ensemble of an obligate GroEL folder, DapA. Thermodynamics analyses of unfolding simulations revealed populated intermediates with distinct structural characteristics. We found that surface exposed hydrophobic patches are significantly increased, primarily contributed from native and non-native β-sheet elements. We validate the structural properties of these conformers using experimental data, including circular dichroism (CD), 1-anilinonaphthalene-8-sulfonic acid (ANS) binding measurements and previously reported hydrogen-deutrium exchange coupled to mass spectrometry (HDX-MS). Further, we constructed network graphs to elucidate long-range intra-protein connectivity of native and intermediate topologies, demonstrating regions that serve as central "hubs". Overall, our results implicate that genomic variations (or mutations) in the distinct regions of protein structures might disrupt these topological signatures disabling chaperone-mediated folding, leading to formation of aggregates.

Network structure of subway passenger flows

NASA Astrophysics Data System (ADS)

Xu, Q.; Mao, B. H.; Bai, Y.

2016-03-01

The results of transportation infrastructure network analyses have been used to analyze complex networks in a topological context. However, most modeling approaches, including those based on complex network theory, do not fully account for real-life traffic patterns and may provide an incomplete view of network functions. This study utilizes trip data obtained from the Beijing Subway System to characterize individual passenger movement patterns. A directed weighted passenger flow network was constructed from the subway infrastructure network topology by incorporating trip data. The passenger flow networks exhibit several properties that can be characterized by power-law distributions based on flow size, and log-logistic distributions based on the fraction of boarding and departing passengers. The study also characterizes the temporal patterns of in-transit and waiting passengers and provides a hierarchical clustering structure for passenger flows. This hierarchical flow organization varies in the spatial domain. Ten cluster groups were identified, indicating a hierarchical urban polycentric structure composed of large concentrated flows at urban activity centers. These empirical findings provide insights regarding urban human mobility patterns within a large subway network.

Sparse dynamical Boltzmann machine for reconstructing complex networks with binary dynamics

NASA Astrophysics Data System (ADS)

Chen, Yu-Zhong; Lai, Ying-Cheng

2018-03-01

Revealing the structure and dynamics of complex networked systems from observed data is a problem of current interest. Is it possible to develop a completely data-driven framework to decipher the network structure and different types of dynamical processes on complex networks? We develop a model named sparse dynamical Boltzmann machine (SDBM) as a structural estimator for complex networks that host binary dynamical processes. The SDBM attains its topology according to that of the original system and is capable of simulating the original binary dynamical process. We develop a fully automated method based on compressive sensing and a clustering algorithm to construct the SDBM. We demonstrate, for a variety of representative dynamical processes on model and real world complex networks, that the equivalent SDBM can recover the network structure of the original system and simulates its dynamical behavior with high precision.

Sparse dynamical Boltzmann machine for reconstructing complex networks with binary dynamics.

PubMed

Chen, Yu-Zhong; Lai, Ying-Cheng

2018-03-01

Revealing the structure and dynamics of complex networked systems from observed data is a problem of current interest. Is it possible to develop a completely data-driven framework to decipher the network structure and different types of dynamical processes on complex networks? We develop a model named sparse dynamical Boltzmann machine (SDBM) as a structural estimator for complex networks that host binary dynamical processes. The SDBM attains its topology according to that of the original system and is capable of simulating the original binary dynamical process. We develop a fully automated method based on compressive sensing and a clustering algorithm to construct the SDBM. We demonstrate, for a variety of representative dynamical processes on model and real world complex networks, that the equivalent SDBM can recover the network structure of the original system and simulates its dynamical behavior with high precision.

Cd(II)-coordination polymers based on tetracarboxylic acid and diverse bis(imidazole) ligands: Synthesis, structural diversity and photoluminescence properties

NASA Astrophysics Data System (ADS)

Arıcı, Mürsel; Yeşilel, Okan Zafer; Taş, Murat

2017-01-01

Three new Cd(II)-coordination polymers, namely, {[Cd2(μ6-ao2btc)(μ-1,5-bipe)2]·2H2O}n (1), {[Cd2(μ6-ao2btc)(μ-1,4-bix)2]n·2DMF} (2) and {[Cd2(μ8-abtc)(μ-1,4-betix)]·DMF·H2O}n (3) (ao2btc=di-oxygenated form of 3,3‧,5,5‧-azobenzenetetracarboxylate, 1,5-bipe: 1,5-bis(imidazol-1yl)pentane, 1,4-bix=1,4-bis(imidazol-1ylmethyl)benzene, 1,4-betix=1,4-bis(2-ethylimidazol-1ylmethyl)benzene) were synthesized with 3,3‧,5,5‧-azobenzenetetracarboxylic acid and flexible, semi-flexible and semi-flexible substituted bis(imidazole) linkers. They were characterized by IR spectroscopy, elemental analysis, single-crystal X-ray diffraction, powder X-ray diffractions (PXRD) and thermal analyses (TG/DTA). Complexes 1-3 exhibited structural diversities depending on flexible, semi-flexible and semi-flexible substituted bis(imidazole) ligands. Complex 1 was 2D structure with 3,6L18 topology. Complex 2 had a 3D pillar-layered framework with the rare sqc27 topology. When semi-flexible substituted bis(imidazole) linker was used, 3D framework of complex 3 was obtained with the paddlewheel Cd2(CO2)4-type binuclear SBU. Moreover, thermal and photoluminescence properties of the complexes were determined in detailed.

Three-Dimensional Reconstruction of the Virtual Plant Branching Structure Based on Terrestrial LIDAR Technologies and L-System

NASA Astrophysics Data System (ADS)

Gong, Y.; Yang, Y.; Yang, X.

2018-04-01

For the purpose of extracting productions of some specific branching plants effectively and realizing its 3D reconstruction, Terrestrial LiDAR data was used as extraction source of production, and a 3D reconstruction method based on Terrestrial LiDAR technologies combined with the L-system was proposed in this article. The topology structure of the plant architectures was extracted using the point cloud data of the target plant with space level segmentation mechanism. Subsequently, L-system productions were obtained and the structural parameters and production rules of branches, which fit the given plant, was generated. A three-dimensional simulation model of target plant was established combined with computer visualization algorithm finally. The results suggest that the method can effectively extract a given branching plant topology and describes its production, realizing the extraction of topology structure by the computer algorithm for given branching plant and also simplifying the extraction of branching plant productions which would be complex and time-consuming by L-system. It improves the degree of automation in the L-system extraction of productions of specific branching plants, providing a new way for the extraction of branching plant production rules.

Syntheses, crystal structures, and properties of four complexes based on polycarboxylate and imidazole ligands

NASA Astrophysics Data System (ADS)

Qiao, Rui; Chen, Shui-Sheng; Sheng, Liang-Quan; Yang, Song; Li, Wei-Dong

2015-08-01

Four metal-organic coordination polymers [Zn(HL)(H2O)]·4H2O (1), [Zn(HL)(L1)]·4H2O (2), [Cu(HL)(H2O)]·3H2O (3) and [Cu(HL)(L1)]·5H2O (4) were synthesized by reactions of the corresponding metal(II) salts with semirigid polycarboxylate ligand (5-((4-carboxypiperidin-1-yl)methyl)isophthalic acid hydrochloride, H3L·HCl) or auxiliary ligand (1,4-di(1H-imidazol-4-yl)benzene, L1). The structures of the compounds were characterized by elemental analysis, FT-IR spectroscopy and single-crystal X-ray diffraction. The use of auxiliary ligand L1 has great influence on the structures of two pairs of complexes 1, 2 and 3, 4. Complex 1 is a uninodal 3-connected rare 2-fold interpenetrating ZnSc net with a Point (Schlafli) symbol of (103) while 2 is a one-dimensional (1D) ladder structure. Compound 3 features a two-dimensional (2D) honeycomb network with typical 63-hcb topology, while 4 is 2D network with (4, 4) sql topology based on binuclear CuII subunits. The non-covalent bonding interactions such as hydrogen bonds, π···π stacking and C-H···π exist in complexes 1-4, which contributes to stabilize crystal structure and extend the low-dimensional entities into high-dimensional frameworks. And the photoluminescent property of 1 and 2 and gas sorption property of 4 have been investigated.

CASP10-BCL::Fold efficiently samples topologies of large proteins.

PubMed

Heinze, Sten; Putnam, Daniel K; Fischer, Axel W; Kohlmann, Tim; Weiner, Brian E; Meiler, Jens

2015-03-01

During CASP10 in summer 2012, we tested BCL::Fold for prediction of free modeling (FM) and template-based modeling (TBM) targets. BCL::Fold assembles the tertiary structure of a protein from predicted secondary structure elements (SSEs) omitting more flexible loop regions early on. This approach enables the sampling of conformational space for larger proteins with more complex topologies. In preparation of CASP11, we analyzed the quality of CASP10 models throughout the prediction pipeline to understand BCL::Fold's ability to sample the native topology, identify native-like models by scoring and/or clustering approaches, and our ability to add loop regions and side chains to initial SSE-only models. The standout observation is that BCL::Fold sampled topologies with a GDT_TS score > 33% for 12 of 18 and with a topology score > 0.8 for 11 of 18 test cases de novo. Despite the sampling success of BCL::Fold, significant challenges still exist in clustering and loop generation stages of the pipeline. The clustering approach employed for model selection often failed to identify the most native-like assembly of SSEs for further refinement and submission. It was also observed that for some β-strand proteins model refinement failed as β-strands were not properly aligned to form hydrogen bonds removing otherwise accurate models from the pool. Further, BCL::Fold samples frequently non-natural topologies that require loop regions to pass through the center of the protein. © 2015 Wiley Periodicals, Inc.

Determination of the topological shape of integral membrane protein light-harvesting complex LH2 from photosynthetic bacteria in the detergent solution by small-angle X-ray scattering.

PubMed

Hong, Xinguo; Weng, Yu-Xiang; Li, Ming

2004-02-01

The topological shape of the integral membrane protein light-harvesting complex LH2 from photosynthetic bacteria Rhodobacter spheroides 2.4.1 in detergent solution has been determined from synchrotron small-angle X-ray scattering data using direct curve-fitting by the ellipsoid, ab initio shape determination methods of simulated annealing algorithm and multipole expansion, respectively. The results indicate that the LH2 protein in aqueous solution is encapsulated by a monolayered detergent shell. The detergent-stabilized structure has the shape of an oblate plate, with a thickness of 40 A, a long axis of 110 A, and a short axis of 85 A. After correction for the detergent shell, the shape of the LH2 core is also an oblate plate with a height of 40 A, a long axis of 80 A, and a short axis of 55 A. In contrast to the cylindrical crystal structure with a height of 40 A and a diameter of 68 A, the molecular shape of the LH2 complex in detergent solution clearly deviates from the ringlike crystal structure, with an eccentricity found to be 0.59-consistent with the result of single molecular spectroscopy study of the isolated single LH2 molecules.

Determination of the Topological Shape of Integral Membrane Protein Light-Harvesting Complex LH2 from Photosynthetic Bacteria in the Detergent Solution by Small-Angle X-Ray Scattering

PubMed Central

Hong, Xinguo; Weng, Yu-Xiang; Li, Ming

2004-01-01

The topological shape of the integral membrane protein light-harvesting complex LH2 from photosynthetic bacteria Rhodobacter spheroides 2.4.1 in detergent solution has been determined from synchrotron small-angle X-ray scattering data using direct curve-fitting by the ellipsoid, ab initio shape determination methods of simulated annealing algorithm and multipole expansion, respectively. The results indicate that the LH2 protein in aqueous solution is encapsulated by a monolayered detergent shell. The detergent-stabilized structure has the shape of an oblate plate, with a thickness of 40 Å, a long axis of 110 Å, and a short axis of 85 Å . After correction for the detergent shell, the shape of the LH2 core is also an oblate plate with a height of 40 Å, a long axis of 80 Å, and a short axis of 55 Å. In contrast to the cylindrical crystal structure with a height of 40 Å and a diameter of 68 Å, the molecular shape of the LH2 complex in detergent solution clearly deviates from the ringlike crystal structure, with an eccentricity found to be 0.59—consistent with the result of single molecular spectroscopy study of the isolated single LH2 molecules. PMID:14747343

Zinc(II) and lead(II) metal-organic networks driven by a multifunctional pyridine-carboxylate building block: Hydrothermal synthesis, structural and topological features, and luminescence properties

NASA Astrophysics Data System (ADS)

Yang, Ling; Li, Yu; You, Ao; Jiang, Juan; Zou, Xun-Zhong; Chen, Jin-Wei; Gu, Jin-Zhong; Kirillov, Alexander M.

2016-09-01

4-(5-Carboxypyridin-2-yl)isophthalic acid (H3L) was applied as a flexible, multifunctional N,O-building block for the hydrothermal self-assembly synthesis of two novel coordination compounds, namely 2D [Zn(μ3-HL)(H2O)]n·nH2O (1) and 3D [Pb2(μ5-HL)(μ6-HL)]n (2) coordination polymers (CPs). These compounds were obtained in aqueous medium from a mixture containing zinc(II) or lead(II) nitrate, H3L, and sodium hydroxide. The products were isolated as stable crystalline solids and were characterized by IR spectroscopy, elemental, thermogravimetric (TGA), powder (PXRD) and single-crystal X-ray diffraction analyses. Compound 1 possesses a 2D metal-organic layer with the fes topology, which is further extended into a 3D supramolecular framework via hydrogen bonds. In contrast, compound 2 features a very complex network structure, which was topologically classified as a binodal 5,6-connected net with the unique topology defined by the point symbol of (47.63)(49.66). Compounds 1 and 2 disclose an intense blue or green luminescent emission at room temperature.

Design Study for the Asteroid Redirect Vehicle (ARV) Composite Primary Bulkhead

NASA Technical Reports Server (NTRS)

Cressman, Thomas O.; Paddock, David A.

2017-01-01

A design study was undertaken of a carbon fiber primary bulkhead for a large solar electric propulsion (SEP) spacecraft. The bulkhead design, supporting up to 16 t of xenon propellant, progressed from one consisting of many simple parts with many complex joints, to one consisting of a few complex parts with a few simple joints. The unique capabilities of composites led to a topology that transitioned loads from bending to in-plane tension and shear, with low part count. This significantly improved bulkhead manufacturability, cost, and mass. The stiffness-driven structure utilized high-modulus M55J fiber unidirectional prepregs. A full-scale engineering demonstration unit (EDU) of the concept was used to demonstrate manufacturability of the concept. Actual labor data was obtained, which could be extrapolated to a full bulkhead. The effort demonstrated the practicality of using high-modulus fiber (HMF) composites for unique shape topologies that minimize mass and cost. The lessons are applicable to primary and secondary aerospace structures that are stiffness driven.

Synthesis and characterization of heterometallic uranyl pyridinedicarboxylate compounds

NASA Astrophysics Data System (ADS)

Jayasinghe, Ashini S.; Payne, Maurice K.; Forbes, Tori Z.

2017-10-01

The incorporation of transition metals into hybrid uranyl materials can result in more diverse structural topologies and variations in physical and chemical properties. To explore the impact of transition metals on the uranyl cation, five uranium containing bimetallic chain compounds, [(UO2)M(PDC)2(H2O)4]·4(H2O) (PDC = 2,6 pyridinedicarboxylate; M = Ni2+, Co2+, Fe2+, Zn2+, and Cu2+) were synthesized by evaporation of aqueous solutions at room temperature. The uranyl cation is complex by two PDC ligands and the transition metal cations bond to the complex to form a one-dimensional chain topology. The presence of the transition metal leads to the presence of a stronger uranyl oxo bonds as shown by the single-crystal X-ray diffraction data and the Raman spectra. Solid state diffuse reflectance UV/Visible spectra confirmed the presence of the transition metals in the structure by the broad bands that appeared at relevant wavelengths.

Diverse Cd{sup II} coordination complexes derived from bromide isophthalic acid binding with auxiliary N-donor ligands

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

Tang, Meng; Dong, Bao-Xia, E-mail: bxdong@yzu.edu.cn; Wu, Yi-Chen

The coordination characteristics of 4-bromoisophthalic acid (4-Br-H{sub 2}ip) have been investigated in a series of Cd{sup II}-based frameworks. Hydrothermal reactions of Cd{sup II} salts and 4-Br-H{sub 2}ip together with flexible or semiflexible N-donor auxiliary ligands resulted in the formation of four three-dimensional coordination complexes with diverse structures: (Cd(bix){sub 0.5}(bix){sub 0.5}(4-Br-ip)]·H{sub 2}O){sub n} (1), [Cd(bbi){sub 0.5}(bbi){sub 0.5}(4-Br-ip)]{sub n} (2), ([Cd(btx){sub 0.5}(4-Br-ip)(H{sub 2}O)]·0.5CH{sub 3}OH·H{sub 2}O){sub n} (3) and ([Cd(bbt){sub 0.5}(4-Br-ip)(H{sub 2}O)]·3·5H{sub 2}O){sub n} (4). These compounds were characterized by elemental analyses, IR spectra, single-crystal and powder X-ray diffraction. They displayed diverse structures depending on the configuration of the 4-connected metal node, themore » coordination mode of the 4-Br-H{sub 2}ip, the coordination ability and conformationally flexibility of the N-donor auxiliary. Compound 1 exhibits 3-fold interpenetrated 6{sup 6} topology and compound 2 has a 4{sup 12} topology. Compounds 3–4 have similar 3D pillar-layered structures based on 3,4-connected binodal net with the Schläfli symbol of (4·3{sup 8}). The thermal stabilities and photoluminescence properties of them were discussed in detail. - Graphical abstract: Four 3D Cd{sup II} coordination complexes on the basis of 4-bromoisophthalic acid (4-Br-H{sub 2}ip) and two types of flexible (bbi, bbt) and semiflexible (bix, btx) N-donor ligands are prepared. They displayed diverse topology structures of 6{sup 6} (1), 4{sup 12} (2) and 4·3{sup 8} (3−4), depending on the configuration of the 4-connected metal node, the coordination mode of the 4-Br-H{sub 2}ip, the coordination ability and conformationally flexibility of the N-donor auxiliary ligand. - Highlights: • Four 3D Cd{sup II} coordination complexes based on 4-Br-H{sub 2}ip and flexible/semiflexible N-donor ligands have been synthesized. • They displayed diverse topology structures of 6{sup 6} for 1, 4{sup 12} for 2 and 4·3{sup 8} for 3–4. • The structural diversity depends on the configuration of 4-Br-H{sub 2}ip and the coordination behaviors of the auxiliary ligand.« less

2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid as linker for Co(II)/Ni(II)/Cu(II) coordination polymers: Synthesis, structures and properties

NASA Astrophysics Data System (ADS)

Wang, Duo-Zhi; Wang, Xin-Fang; Du, Jia-Qiang; Dong, Jun-Liang; Xie, Fei

2018-02-01

We report the synthesis and characterization of five transition metal coordination polymers (CPs) based on M(II) (M: Co, Ni and Cu), 2-(hydroxymethyl)-1H-benzo[d]imidazole-5-carboxylic acid (H2L) ligand. They are formulated as {[Co2(HL)2(H2O)3(SO4)]·H2O}n (1), {[Co2(HL)2(H2O)2]·SiF6}n (2), {[Ni2(HL)2(H2O)3(SO4)]·2H2O}n (3), {[Ni2(HL)2(H2O)4]·H2O·SiF6}n (4), {[Cu2(HL)2(H2O)2]·SiF6}n (5). The complexes 1-5 structure were characterized by single-crystal X-ray diffraction, elemental analyses, infrared spectroscopy (IR), powder X-ray diffraction (PXRD), and thermogravimetric analyses (TGA). Complexes 1-5 are two-dimensional (2D) network type coordination polymers that 1-3, 5 crystallize in monoclinic system within the centrosymmetric space group P2(1)/c, and 4 in triclinic system P-1 space group, they show the same coordination modes (κ1-κ1)-(κ1)-(κ1)-μ3 in coordination polymers. Complexes 1 and 3 expand to three-dimensional framework by means of hydrogen bond interactions, and can be rationalized to be three-connected {63} topological network, while 2, 4, 5 exhibit the topological network with a four-connected {44·62} topological sql network. The luminescent properties (for complexes 1, 2) and UV diffuse reflectance (for complexes 1-5) in the solid state at room temperature were also investigated and discussed. Complexes 1-5 act as effective heterogeneous catalysts, under mild conditions, for the homocoupling reaction of 4-substituted aryl iodides bearing electron-donating groups (-CH3, -OCH3).

Sub-arcsecond observations of the solar X-ray corona

NASA Technical Reports Server (NTRS)

Golub, L.; Nystrom, G.; Herant, M.; Kalata, K.; Lovas, I.

1990-01-01

Results from a high-resolution multi-layer-coated X-ray imaging telescope, part of the Normal Incidence X-ray Telescope sounding rocket payload are presented. Images of the peak of a two-ribbon flare showed detailed structure within each ribbon, as well as the expected bright arches of emission connecting the ribbons. The number of X-ray bright points is small, consistent with predictions based on the previous solar cycle. Topology of the magnetic structure is complex and highly tangled, implying that the magnetic complexity of the photosphere is paralleled in the corona.

Structural and Kinetic Basis for Substrate Selectivity in Populus tremuloides Sinapyl Alcohol Dehydrogenase

PubMed Central

Bomati, Erin K.; Noel, Joseph P.

2005-01-01

We describe the three-dimensional structure of sinapyl alcohol dehydrogenase (SAD) from Populus tremuloides (aspen), a member of the NADP(H)-dependent dehydrogenase family that catalyzes the last reductive step in the formation of monolignols. The active site topology revealed by the crystal structure substantiates kinetic results indicating that SAD maintains highest specificity for the substrate sinapaldehyde. We also report substantial substrate inhibition kinetics for the SAD-catalyzed reduction of hydroxycinnamaldehydes. Although SAD and classical cinnamyl alcohol dehydrogenases (CADs) catalyze the same reaction and share some sequence identity, the active site topology of SAD is strikingly different from that predicted for classical CADs. Kinetic analyses of wild-type SAD and several active site mutants demonstrate the complexity of defining determinants of substrate specificity in these enzymes. These results, along with a phylogenetic analysis, support the inclusion of SAD in a plant alcohol dehydrogenase subfamily that includes cinnamaldehyde and benzaldehyde dehydrogenases. We used the SAD three-dimensional structure to model several of these SAD-like enzymes, and although their active site topologies largely mirror that of SAD, we describe a correlation between substrate specificity and amino acid substitution patterns in their active sites. The SAD structure thus provides a framework for understanding substrate specificity in this family of enzymes and for engineering new enzyme specificities. PMID:15829607

Structural and kinetic basis for substrate selectivity in Populus tremuloides sinapyl alcohol dehydrogenase.

PubMed

Bomati, Erin K; Noel, Joseph P

2005-05-01

We describe the three-dimensional structure of sinapyl alcohol dehydrogenase (SAD) from Populus tremuloides (aspen), a member of the NADP(H)-dependent dehydrogenase family that catalyzes the last reductive step in the formation of monolignols. The active site topology revealed by the crystal structure substantiates kinetic results indicating that SAD maintains highest specificity for the substrate sinapaldehyde. We also report substantial substrate inhibition kinetics for the SAD-catalyzed reduction of hydroxycinnamaldehydes. Although SAD and classical cinnamyl alcohol dehydrogenases (CADs) catalyze the same reaction and share some sequence identity, the active site topology of SAD is strikingly different from that predicted for classical CADs. Kinetic analyses of wild-type SAD and several active site mutants demonstrate the complexity of defining determinants of substrate specificity in these enzymes. These results, along with a phylogenetic analysis, support the inclusion of SAD in a plant alcohol dehydrogenase subfamily that includes cinnamaldehyde and benzaldehyde dehydrogenases. We used the SAD three-dimensional structure to model several of these SAD-like enzymes, and although their active site topologies largely mirror that of SAD, we describe a correlation between substrate specificity and amino acid substitution patterns in their active sites. The SAD structure thus provides a framework for understanding substrate specificity in this family of enzymes and for engineering new enzyme specificities.

International migration network: Topology and modeling

NASA Astrophysics Data System (ADS)

Fagiolo, Giorgio; Mastrorillo, Marina

2013-07-01

This paper studies international migration from a complex-network perspective. We define the international migration network (IMN) as the weighted-directed graph where nodes are world countries and links account for the stock of migrants originated in a given country and living in another country at a given point in time. We characterize the binary and weighted architecture of the network and its evolution over time in the period 1960-2000. We find that the IMN is organized around a modular structure with a small-world binary pattern displaying disassortativity and high clustering, with power-law distributed weighted-network statistics. We also show that a parsimonious gravity model of migration can account for most of observed IMN topological structure. Overall, our results suggest that socioeconomic, geographical, and political factors are more important than local-network properties in shaping the structure of the IMN.

International migration network: topology and modeling.

PubMed

Fagiolo, Giorgio; Mastrorillo, Marina

2013-07-01

This paper studies international migration from a complex-network perspective. We define the international migration network (IMN) as the weighted-directed graph where nodes are world countries and links account for the stock of migrants originated in a given country and living in another country at a given point in time. We characterize the binary and weighted architecture of the network and its evolution over time in the period 1960-2000. We find that the IMN is organized around a modular structure with a small-world binary pattern displaying disassortativity and high clustering, with power-law distributed weighted-network statistics. We also show that a parsimonious gravity model of migration can account for most of observed IMN topological structure. Overall, our results suggest that socioeconomic, geographical, and political factors are more important than local-network properties in shaping the structure of the IMN.

Rule-based topology system for spatial databases to validate complex geographic datasets

NASA Astrophysics Data System (ADS)

Martinez-Llario, J.; Coll, E.; Núñez-Andrés, M.; Femenia-Ribera, C.

2017-06-01

A rule-based topology software system providing a highly flexible and fast procedure to enforce integrity in spatial relationships among datasets is presented. This improved topology rule system is built over the spatial extension Jaspa. Both projects are open source, freely available software developed by the corresponding author of this paper. Currently, there is no spatial DBMS that implements a rule-based topology engine (considering that the topology rules are designed and performed in the spatial backend). If the topology rules are applied in the frontend (as in many GIS desktop programs), ArcGIS is the most advanced solution. The system presented in this paper has several major advantages over the ArcGIS approach: it can be extended with new topology rules, it has a much wider set of rules, and it can mix feature attributes with topology rules as filters. In addition, the topology rule system can work with various DBMSs, including PostgreSQL, H2 or Oracle, and the logic is performed in the spatial backend. The proposed topology system allows users to check the complex spatial relationships among features (from one or several spatial layers) that require some complex cartographic datasets, such as the data specifications proposed by INSPIRE in Europe and the Land Administration Domain Model (LADM) for Cadastral data.

Creating complex molecular topologies by configuring DNA four-way junctions

NASA Astrophysics Data System (ADS)

Liu, Di; Chen, Gang; Akhter, Usman; Cronin, Timothy M.; Weizmann, Yossi

2016-10-01

The realization of complex topologies at the molecular level represents a grand challenge in chemistry. This necessitates the manipulation of molecular interactions with high precision. Here we show that single-stranded DNA (ssDNA) knots and links can be created by utilizing the inherent topological properties that pertain to the DNA four-way junction, at which the two helical strands form a node and can be configured conveniently and connected for complex topological construction. Using this strategy, we produced series of ssDNA topoisomers with the same sequences. By finely designing the curvature and torsion, double-stranded DNA knots were accessed by hybridizing and ligating the complementary strands with the knotted ssDNA templates. Furthermore, we demonstrate the use of a constructed ssDNA knot both to probe the topological conversion catalysed by DNA topoisomerase and to study the DNA replication under topological constraint.

On the robustness of complex heterogeneous gene expression networks.

PubMed

Gómez-Gardeñes, Jesús; Moreno, Yamir; Floría, Luis M

2005-04-01

We analyze a continuous gene expression model on the underlying topology of a complex heterogeneous network. Numerical simulations aimed at studying the chaotic and periodic dynamics of the model are performed. The results clearly indicate that there is a region in which the dynamical and structural complexity of the system avoid chaotic attractors. However, contrary to what has been reported for Random Boolean Networks, the chaotic phase cannot be completely suppressed, which has important bearings on network robustness and gene expression modeling.

A hybrid structured-unstructured grid method for unsteady turbomachinery flow computations

NASA Technical Reports Server (NTRS)

Mathur, Sanjay R.; Madavan, Nateri K.; Rajagopalan, R. G.

1993-01-01

A hybrid grid technique for the solution of 2D, unsteady flows is developed. This technique is capable of handling complex, multiple component geometries in relative motion, such as those encountered in turbomachinery. The numerical approach utilizes a mixed structured-unstructured zonal grid topology along with modeling equations and solution methods that are most appropriate in the individual domains, therefore combining the advantages of both structured and unstructured grid techniques.

Calabi-Yau structures on categories of matrix factorizations

NASA Astrophysics Data System (ADS)

Shklyarov, Dmytro

2017-09-01

Using tools of complex geometry, we construct explicit proper Calabi-Yau structures, that is, non-degenerate cyclic cocycles on differential graded categories of matrix factorizations of regular functions with isolated critical points. The formulas involve the Kapustin-Li trace and its higher corrections. From the physics perspective, our result yields explicit 'off-shell' models for categories of topological D-branes in B-twisted Landau-Ginzburg models.

Chiralities of spiral waves and their transitions.

PubMed

Pan, Jun-ting; Cai, Mei-chun; Li, Bing-wei; Zhang, Hong

2013-06-01

The chiralities of spiral waves usually refer to their rotation directions (the turning orientations of the spiral temporal movements as time elapses) and their curl directions (the winding orientations of the spiral spatial geometrical structures themselves). Traditionally, they are the same as each other. Namely, they are both clockwise or both counterclockwise. Moreover, the chiralities are determined by the topological charges of spiral waves, and thus they are conserved quantities. After the inwardly propagating spirals were experimentally observed, the relationship between the chiralities and the one between the chiralities and the topological charges are no longer preserved. The chiralities thus become more complex than ever before. As a result, there is now a desire to further study them. In this paper, the chiralities and their transition properties for all kinds of spiral waves are systemically studied in the framework of the complex Ginzburg-Landau equation, and the general relationships both between the chiralities and between the chiralities and the topological charges are obtained. The investigation of some other models, such as the FitzHugh-Nagumo model, the nonuniform Oregonator model, the modified standard model, etc., is also discussed for comparison.

Topological Characteristics of the Hong Kong Stock Market: A Test-based P-threshold Approach to Understanding Network Complexity

PubMed Central

Xu, Ronghua; Wong, Wing-Keung; Chen, Guanrong; Huang, Shuo

2017-01-01

In this paper, we analyze the relationship among stock networks by focusing on the statistically reliable connectivity between financial time series, which accurately reflects the underlying pure stock structure. To do so, we firstly filter out the effect of market index on the correlations between paired stocks, and then take a t-test based P-threshold approach to lessening the complexity of the stock network based on the P values. We demonstrate the superiority of its performance in understanding network complexity by examining the Hong Kong stock market. By comparing with other filtering methods, we find that the P-threshold approach extracts purely and significantly correlated stock pairs, which reflect the well-defined hierarchical structure of the market. In analyzing the dynamic stock networks with fixed-size moving windows, our results show that three global financial crises, covered by the long-range time series, can be distinguishingly indicated from the network topological and evolutionary perspectives. In addition, we find that the assortativity coefficient can manifest the financial crises and therefore can serve as a good indicator of the financial market development. PMID:28145494

Interdisciplinary and physics challenges of network theory

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra

2015-09-01

Network theory has unveiled the underlying structure of complex systems such as the Internet or the biological networks in the cell. It has identified universal properties of complex networks, and the interplay between their structure and dynamics. After almost twenty years of the field, new challenges lie ahead. These challenges concern the multilayer structure of most of the networks, the formulation of a network geometry and topology, and the development of a quantum theory of networks. Making progress on these aspects of network theory can open new venues to address interdisciplinary and physics challenges including progress on brain dynamics, new insights into quantum technologies, and quantum gravity.

Decoding Structural Properties of a Partially Unfolded Protein Substrate: En Route to Chaperone Binding

PubMed Central

Nagpal, Suhani; Tiwari, Satyam; Mapa, Koyeli; Thukral, Lipi

2015-01-01

Many proteins comprising of complex topologies require molecular chaperones to achieve their unique three-dimensional folded structure. The E.coli chaperone, GroEL binds with a large number of unfolded and partially folded proteins, to facilitate proper folding and prevent misfolding and aggregation. Although the major structural components of GroEL are well defined, scaffolds of the non-native substrates that determine chaperone-mediated folding have been difficult to recognize. Here we performed all-atomistic and replica-exchange molecular dynamics simulations to dissect non-native ensemble of an obligate GroEL folder, DapA. Thermodynamics analyses of unfolding simulations revealed populated intermediates with distinct structural characteristics. We found that surface exposed hydrophobic patches are significantly increased, primarily contributed from native and non-native β-sheet elements. We validate the structural properties of these conformers using experimental data, including circular dichroism (CD), 1-anilinonaphthalene-8-sulfonic acid (ANS) binding measurements and previously reported hydrogen-deutrium exchange coupled to mass spectrometry (HDX-MS). Further, we constructed network graphs to elucidate long-range intra-protein connectivity of native and intermediate topologies, demonstrating regions that serve as central “hubs”. Overall, our results implicate that genomic variations (or mutations) in the distinct regions of protein structures might disrupt these topological signatures disabling chaperone-mediated folding, leading to formation of aggregates. PMID:26394388

Nanoparticle Controlled Soft Complex Structures with Topological Defects

DTIC Science & Technology

2013-10-01

Condensed matter analogues of cosmology 25, 404201-1-404201-10, (2013); 7) Appl. Opt. 52, E47-E52 (2013); 8) Appl. Phys. Lett. 103, 143116 (2013...analogy with cosmology and magnetism, J. Phys.: Condens. Matter, Special Issue on Condensed matter analogues of cosmology 25, 404201, (2013). [24] A

CarD uses a minor groove wedge mechanism to stabilize the RNA polymerase open promoter complex.

PubMed

Bae, Brian; Chen, James; Davis, Elizabeth; Leon, Katherine; Darst, Seth A; Campbell, Elizabeth A

2015-09-08

A key point to regulate gene expression is at transcription initiation, and activators play a major role. CarD, an essential activator in Mycobacterium tuberculosis, is found in many bacteria, including Thermus species, but absent in Escherichia coli. To delineate the molecular mechanism of CarD, we determined crystal structures of Thermus transcription initiation complexes containing CarD. The structures show CarD interacts with the unique DNA topology presented by the upstream double-stranded/single-stranded DNA junction of the transcription bubble. We confirm that our structures correspond to functional activation complexes, and extend our understanding of the role of a conserved CarD Trp residue that serves as a minor groove wedge, preventing collapse of the transcription bubble to stabilize the transcription initiation complex. Unlike E. coli RNAP, many bacterial RNAPs form unstable promoter complexes, explaining the need for CarD.

Topologically and geometrically flexible structural units in seven new organically templated uranyl selenates and selenite–selenates

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

Gurzhiy, Vladislav V., E-mail: vladgeo17@mail.ru; Kovrugin, Vadim M.; Tyumentseva, Olga S.

2015-09-15

Single crystals of seven novel uranyl oxysalts of selenium with protonated methylamine molecules, [C{sub 2}H{sub 8}N]{sub 2}[(UO{sub 2})(SeO{sub 4}){sub 2}(H{sub 2}O)] (I), [C{sub 2}H{sub 8}N]{sub 2}[(UO{sub 2}){sub 2}(SeO{sub 4}){sub 3}(H{sub 2}O)] (II), [C{sub 4}H{sub 15}N{sub 3}][H{sub 3}O]{sub 0.5}[(UO{sub 2}){sub 2}(SeO{sub 4}){sub 2.93}(SeO{sub 3}){sub 0.07}(H{sub 2}O)](NO{sub 3}){sub 0.5} (III), [C{sub 2}H{sub 8}N]{sub 3}[H{sub 5}O{sub 2}][(UO{sub 2}){sub 2}(SeO{sub 4}){sub 3}(H{sub 2}O){sub 2}]{sub 2}(H{sub 2}O){sub 5} (IV), [C{sub 2}H{sub 8}N]{sub 2}[H{sub 3}O][(UO{sub 2}){sub 3}(SeO{sub 4}){sub 4}(HSeO{sub 3})(H{sub 2}O)](H{sub 2}SeO{sub 3}){sub 0.2} (V), [C{sub 4}H{sub 12}N]{sub 3}[H{sub 3}O][(UO{sub 2}){sub 3}(SeO{sub 4}){sub 5}(H{sub 2}O)] (VI), and [C{sub 2}H{sub 8}N]{sub 3}(C{sub 2}H{sub 7}N)[(UO{sub 2}){sub 3}(SeO{sub 4}){submore » 4}(HSeO{sub 3})(H{sub 2}O)] (VII) have been prepared by isothermal evaporation from aqueous solutions. Their crystal structures have been solved by direct methods and their uranyl selenate and selenite–selenate units investigated using black-and-white graphs from the viewpoints of topology of interpolyhedral linkages and isomeric variations. The crystal structure of IV is based upon complex layers with unique topology, which has not been observed previously in uranyl selenates. Investigations of the statistics and local distribution of the U–O{sub br}–Se bond angles demonstrates that shorter angles associate with undulations, whereas larger angles correspond to planar areas of the uranyl selenite layers. - Graphical abstract: Crystal structures of the seven novel Se-contaning uranyl oxysalts that contain protonated organic molecules as interlayer species have been investigated from the viewpoints of topology of interpolyhedral linkages, isomeric variations and flexibility of structural units. - Highlights: • Single crystals of seven novel uranyl oxysalts were prepared by evaporation method. • The graph theory was used for investigation of topologies of structural units. • The method of orientation matrices was applied to distinguish geometrical isomers. • The flexibility of structural complexes specifies the undulation of layered structural units.« less

CAN WE PREDICT THE GLOBAL MAGNETIC TOPOLOGY OF A PRE-MAIN-SEQUENCE STAR FROM ITS POSITION IN THE HERTZSPRUNG-RUSSELL DIAGRAM?

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

Gregory, S. G.; Hillenbrand, L. A.; Donati, J.-F.

2012-08-20

Zeeman-Doppler imaging studies have shown that the magnetic fields of T Tauri stars can be significantly more complex than a simple dipole and can vary markedly between sources. We collect and summarize the magnetic field topology information obtained to date and present Hertzsprung-Russell (H-R) diagrams for the stars in the sample. Intriguingly, the large-scale field topology of a given pre-main-sequence (PMS) star is strongly dependent upon the stellar internal structure, with the strength of the dipole component of its multipolar magnetic field decaying rapidly with the development of a radiative core. Using the observational data as a basis, we arguemore » that the general characteristics of the global magnetic field of a PMS star can be determined from its position in the H-R diagram. Moving from hotter and more luminous to cooler and less luminous stars across the PMS of the H-R diagram, we present evidence for four distinct magnetic topology regimes. Stars with large radiative cores, empirically estimated to be those with a core mass in excess of {approx}40% of the stellar mass, host highly complex and dominantly non-axisymmetric magnetic fields, while those with smaller radiative cores host axisymmetric fields with field modes of higher order than the dipole dominant (typically, but not always, the octupole). Fully convective stars above {approx}> 0.5 M{sub Sun} appear to host dominantly axisymmetric fields with strong (kilo-Gauss) dipole components. Based on similarities between the magnetic properties of PMS stars and main-sequence M-dwarfs with similar internal structures, we speculate that a bistable dynamo process operates for lower mass stars ({approx}< 0.5 M{sub Sun} at an age of a few Myr) and that they will be found to host a variety of magnetic field topologies. If the magnetic topology trends across the H-R diagram are confirmed, they may provide a new method of constraining PMS stellar evolution models.« less

Aminopyridine derivatives controlled the assembly and various properties of Cu-BTC metal-organic frameworks.

PubMed

Wang, Xiuli; Le, Mao; Lin, Hongyan; Luan, Jian; Liu, Guocheng; Liu, Danna

2015-08-21

Three Cu(ii) metal-organic frameworks (MOFs) based on 1,3,5-benzenetricarboxylic acid (H3BTC) and three aminopyridine derivatives with different lengths and coordination groups, namely [Cu2(3-azpy)(HBTC)(H2BTC)(μ3-OH)(H2O)2] (), [Cu2(3-ppca)(BTC)(H2O)3]·H2O (), [Cu2(3-ebpba)(BTC)(μ3-OH)] () [3-azpy = 3,3'-azopyridine, 3-ppca = N-(pyridin-3-yl)pyrazine-2-carboxamide, 3-ebpba = (E)-4,4'-(ethene-1,2-diyl)bis(N-pyridin-3-yl)benzamide)], have been hydrothermally synthesized and structurally characterized by elemental analyses, IR, PXRD, TG and single crystal X-ray diffraction analyses. The title MOFs display versatile structural features with 2D and 3D frameworks. Complex exhibits a 2D layer, which is constructed from the 3-azpy bridging ligands and a 1D ladder-like Cu-BTC chain with tetranuclear copper clusters. The 3-azpy was in situ transformed from 3-aminopyridine under the hydrothermal conditions. Complex shows a rare 3D framework, which features a (3,3,3,3)-connected topology with a Schläfli symbol of {8·10·12}2{8(2)·10}2. Complex exhibits a (3,8)-connected {4·6(2)}2{4(2)·6(22)·7·8(3)} topology based on tetranuclear copper clusters. The influence of aminopyridine-based ligands on the structures and properties of the title complexes has been discussed. The electrocatalytic and photocatalytic properties of complexes have also been investigated in detail.

Adaptive Correction from Virtually Complex Dynamic Libraries: The Role of Noncovalent Interactions in Structural Selection and Folding.

PubMed

Lafuente, Maria; Atcher, Joan; Solà, Jordi; Alfonso, Ignacio

2015-11-16

The hierarchical self-assembling of complex molecular systems is dictated by the chemical and structural information stored in their components. This information can be expressed through an adaptive process that determines the structurally fittest assembly under given environmental conditions. We have set up complex disulfide-based dynamic covalent libraries of chemically and topologically diverse pseudopeptidic compounds. We show how the reaction evolves from very complex mixtures at short reaction times to the almost exclusive formation of a major compound, through the establishment of intramolecular noncovalent interactions. Our experiments demonstrate that the systems evolve through error-check and error-correction processes. The nature of these interactions, the importance of the folding and the effects of the environment are also discussed. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A Study of Complex Deep Learning Networks on High Performance, Neuromorphic, and Quantum Computers

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

Potok, Thomas E; Schuman, Catherine D; Young, Steven R

Current Deep Learning models use highly optimized convolutional neural networks (CNN) trained on large graphical processing units (GPU)-based computers with a fairly simple layered network topology, i.e., highly connected layers, without intra-layer connections. Complex topologies have been proposed, but are intractable to train on current systems. Building the topologies of the deep learning network requires hand tuning, and implementing the network in hardware is expensive in both cost and power. In this paper, we evaluate deep learning models using three different computing architectures to address these problems: quantum computing to train complex topologies, high performance computing (HPC) to automatically determinemore » network topology, and neuromorphic computing for a low-power hardware implementation. Due to input size limitations of current quantum computers we use the MNIST dataset for our evaluation. The results show the possibility of using the three architectures in tandem to explore complex deep learning networks that are untrainable using a von Neumann architecture. We show that a quantum computer can find high quality values of intra-layer connections and weights, while yielding a tractable time result as the complexity of the network increases; a high performance computer can find optimal layer-based topologies; and a neuromorphic computer can represent the complex topology and weights derived from the other architectures in low power memristive hardware. This represents a new capability that is not feasible with current von Neumann architecture. It potentially enables the ability to solve very complicated problems unsolvable with current computing technologies.« less

Comparison of Point Matching Techniques for Road Network Matching

NASA Astrophysics Data System (ADS)

Hackeloeer, A.; Klasing, K.; Krisp, J. M.; Meng, L.

2013-05-01

Map conflation investigates the unique identification of geographical entities across different maps depicting the same geographic region. It involves a matching process which aims to find commonalities between geographic features. A specific subdomain of conflation called Road Network Matching establishes correspondences between road networks of different maps on multiple layers of abstraction, ranging from elementary point locations to high-level structures such as road segments or even subgraphs derived from the induced graph of a road network. The process of identifying points located on different maps by means of geometrical, topological and semantical information is called point matching. This paper provides an overview of various techniques for point matching, which is a fundamental requirement for subsequent matching steps focusing on complex high-level entities in geospatial networks. Common point matching approaches as well as certain combinations of these are described, classified and evaluated. Furthermore, a novel similarity metric called the Exact Angular Index is introduced, which considers both topological and geometrical aspects. The results offer a basis for further research on a bottom-up matching process for complex map features, which must rely upon findings derived from suitable point matching algorithms. In the context of Road Network Matching, reliable point matches provide an immediate starting point for finding matches between line segments describing the geometry and topology of road networks, which may in turn be used for performing a structural high-level matching on the network level.

Topological Vortex and Knotted Dissipative Optical 3D Solitons Generated by 2D Vortex Solitons

NASA Astrophysics Data System (ADS)

Veretenov, N. A.; Fedorov, S. V.; Rosanov, N. N.

2017-12-01

We predict a new class of three-dimensional (3D) topological dissipative optical one-component solitons in homogeneous laser media with fast saturable absorption. Their skeletons formed by vortex lines where the field vanishes are tangles, i.e., Nc knotted or unknotted, linked or unlinked closed lines and M unclosed lines that thread all the closed lines and end at the infinitely far soliton periphery. They are generated by embedding two-dimensional laser solitons or their complexes in 3D space after their rotation around an unclosed, infinite vortex line with topological charge M0 (Nc , M , and M0 are integers). With such structure propagation, the "hula-hoop" solitons form; their stability is confirmed numerically. For the solitons found, all vortex lines have unit topological charge: the number of closed lines Nc=1 and 2 (unknots, trefoils, and Solomon knots links); unclosed vortex lines are unknotted and unlinked, their number M =1 , 2, and 3.

Topological Vortex and Knotted Dissipative Optical 3D Solitons Generated by 2D Vortex Solitons.

PubMed

Veretenov, N A; Fedorov, S V; Rosanov, N N

2017-12-29

We predict a new class of three-dimensional (3D) topological dissipative optical one-component solitons in homogeneous laser media with fast saturable absorption. Their skeletons formed by vortex lines where the field vanishes are tangles, i.e., N_{c} knotted or unknotted, linked or unlinked closed lines and M unclosed lines that thread all the closed lines and end at the infinitely far soliton periphery. They are generated by embedding two-dimensional laser solitons or their complexes in 3D space after their rotation around an unclosed, infinite vortex line with topological charge M_{0} (N_{c}, M, and M_{0} are integers). With such structure propagation, the "hula-hoop" solitons form; their stability is confirmed numerically. For the solitons found, all vortex lines have unit topological charge: the number of closed lines N_{c}=1 and 2 (unknots, trefoils, and Solomon knots links); unclosed vortex lines are unknotted and unlinked, their number M=1, 2, and 3.

Photonic crystals possessing multiple Weyl points and the experimental observation of robust surface states

PubMed Central

Chen, Wen-Jie; Xiao, Meng; Chan, C. T.

2016-01-01

Weyl points, as monopoles of Berry curvature in momentum space, have captured much attention recently in various branches of physics. Realizing topological materials that exhibit such nodal points is challenging and indeed, Weyl points have been found experimentally in transition metal arsenide and phosphide and gyroid photonic crystal whose structure is complex. If realizing even the simplest type of single Weyl nodes with a topological charge of 1 is difficult, then making a real crystal carrying higher topological charges may seem more challenging. Here we design, and fabricate using planar fabrication technology, a photonic crystal possessing single Weyl points (including type-II nodes) and multiple Weyl points with topological charges of 2 and 3. We characterize this photonic crystal and find nontrivial 2D bulk band gaps for a fixed kz and the associated surface modes. The robustness of these surface states against kz-preserving scattering is experimentally observed for the first time. PMID:27703140

Topological patterns of mesh textures in serpentinites

NASA Astrophysics Data System (ADS)

Miyazawa, M.; Suzuki, A.; Shimizu, H.; Okamoto, A.; Hiraoka, Y.; Obayashi, I.; Tsuji, T.; Ito, T.

2017-12-01

Serpentinization is a hydration process that forms serpentine minerals and magnetite within the oceanic lithosphere. Microfractures crosscut these minerals during the reactions, and the structures look like mesh textures. It has been known that the patterns of microfractures and the system evolutions are affected by the hydration reaction and fluid transport in fractures and within matrices. This study aims at quantifying the topological patterns of the mesh textures and understanding possible conditions of fluid transport and reaction during serpentinization in the oceanic lithosphere. Two-dimensional simulation by the distinct element method (DEM) generates fracture patterns due to serpentinization. The microfracture patterns are evaluated by persistent homology, which measures features of connected components of a topological space and encodes multi-scale topological features in the persistence diagrams. The persistence diagrams of the different mesh textures are evaluated by principal component analysis to bring out the strong patterns of persistence diagrams. This approach help extract feature values of fracture patterns from high-dimensional and complex datasets.

Structural covariance networks are coupled to expression of genes enriched in supragranular layers of the human cortex.

PubMed

Romero-Garcia, Rafael; Whitaker, Kirstie J; Váša, František; Seidlitz, Jakob; Shinn, Maxwell; Fonagy, Peter; Dolan, Raymond J; Jones, Peter B; Goodyer, Ian M; Bullmore, Edward T; Vértes, Petra E

2018-05-01

Complex network topology is characteristic of many biological systems, including anatomical and functional brain networks (connectomes). Here, we first constructed a structural covariance network from MRI measures of cortical thickness on 296 healthy volunteers, aged 14-24 years. Next, we designed a new algorithm for matching sample locations from the Allen Brain Atlas to the nodes of the SCN. Subsequently we used this to define, transcriptomic brain networks by estimating gene co-expression between pairs of cortical regions. Finally, we explored the hypothesis that transcriptional networks and structural MRI connectomes are coupled. A transcriptional brain network (TBN) and a structural covariance network (SCN) were correlated across connection weights and showed qualitatively similar complex topological properties: assortativity, small-worldness, modularity, and a rich-club. In both networks, the weight of an edge was inversely related to the anatomical (Euclidean) distance between regions. There were differences between networks in degree and distance distributions: the transcriptional network had a less fat-tailed degree distribution and a less positively skewed distance distribution than the SCN. However, cortical areas connected to each other within modules of the SCN had significantly higher levels of whole genome co-expression than expected by chance. Nodes connected in the SCN had especially high levels of expression and co-expression of a human supragranular enriched (HSE) gene set that has been specifically located to supragranular layers of human cerebral cortex and is known to be important for large-scale, long-distance cortico-cortical connectivity. This coupling of brain transcriptome and connectome topologies was largely but not entirely accounted for by the common constraint of physical distance on both networks. Copyright © 2018 The Authors. Published by Elsevier Inc. All rights reserved.

A Comparison of Cocrystal Structure Solutions from Powder and Single Crystal Techniques

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

S Lapidus; P Stephens; K Arora

We demonstrate the effectiveness and accuracy of high resolution powder diffraction for determination of cocrystal structures through a double-blind study. Structures of 10 cocrystals of varying complexity were determined independently using single crystal and powder techniques. The two methodologies give identical molecular packing and hydrogen bond topology, and an rms difference in covalent bond lengths of 0.035 {angstrom}. Powder techniques are clearly sufficient to establish a complete characterization of cocrystal geometry.

Knotty structures of the evolving heliospheric magnetic fields.

NASA Astrophysics Data System (ADS)

Roth, Ilan

2013-04-01

The analogy between MHD and knot theory is utilized in an analysis of structure, stability and evolution of complex magnetic heliospheric flux tubes. Planar projection of a three-dimensional magnetic configuration depicts the structure as a two-dimensional diagram with crossings, to which one may assign mathematical operations leading to robust topological invariants. These invariants enrich the topological information of magnetic configurations beyond helicity. It is conjectured that the field which emerges from the solar photosphere is structured as one of simplest knot invariants - unknot or prime knot, and these flux ropes are then stretched while carried by the solar wind into the interplanetary medium. Preservation of invariants for small diffusivity and large cross section of the emerging magnetic flux makes them impervious to large scale reconnection, allowing us to predict the observed structures at 1AU as elongated prime knots. Similar structures may be observed in magnetic clouds which got disconnected from their foot-points and in ion drop-out configurations from a compact flare source in solar impulsive solar events. Observation of small scale magnetic features consistent with prime knot may indicate spatial intermittency and non-Gaussian statistics in the turbulent cascade process. For flux tubes with higher resistivity, magnetic energy decay rate should decrease with increased knot complexity as the invariants are then harder to be violated. Future measurements are suggested for distinctly oriented magnetic fields with directionally varying suprathermal particle fluxes.

Topological phonon modes in filamentary structures

NASA Astrophysics Data System (ADS)

Berg, Nina; Joel, Kira; Koolyk, Miriam; Prodan, Emil

2011-02-01

This work describes a class of topological phonon modes, that is, mechanical vibrations localized at the edges of special structures that are robust against the deformations of the structures. A class of topological phonons was recently found in two-dimensional structures similar to that of microtubules. The present work introduces another class of topological phonons, this time occurring in quasi-one-dimensional filamentary structures with inversion symmetry. The phenomenon is exemplified using a structure inspired from that of actin microfilaments, present in most live cells. The system discussed here is probably the simplest structure that supports topological phonon modes, a fact that allows detailed analysis in both time and frequency domains. We advance the hypothesis that the topological phonon modes are ubiquitous in the biological world and that living organisms make use of them during various processes.

Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion.

PubMed

Harvey, Miguel Angel; Suarez, Sebastián; Zolotarev, Pavel N; Proserpio, Davide M; Baggio, Ricardo

2018-03-01

A nickel(II) coordination complex, bis[2,6-bis(1H-benzimidazol-2-yl-κN 3 )pyridine-κN]nickel(II) sulfate, [Ni(C 19 H 13 N 5 ) 2 ]SO 4 or [Ni(H 2 L) 2 ]SO 4 , having four peripheral tetrahedrally oriented N-H donor units, combines with sulfate bridges to create hydrogen-bonded structures of varied dimensionality. The three crystal structures reported herein in the space groups P2 1 2 1 2 1 , I-4 and Pccn are defined solely by strong charge-assisted N-H...O hydrogen bonds and contain disordered guests (water and dimethylformamide) that vary in size, shape and degree of hydrophilicity. Two of the compounds are channelled solids with three-dimensional structures, while the third is one-dimensional in nature. In spite of their differences, all three present a striking resemblance to the previously reported anhydrous relative [Guo et al. (2011). Chin. J. Inorg. Chem. 27, 1517-1520], which is considered as the reference framework from which all three title compounds are derived. The hydrogen-bonded frameworks are described and compared using crystallographic and topological approaches.

[Continuity and discontinuity of the geomerida: the bionomic and biotic aspects].

PubMed

Kafanov, A I

2005-01-01

The view of the spatial structure of the geomerida (Earth's life cover) as a continuum that prevails in modern phytocoenology is mostly determined by a physiognomic (landscape-bionomic) discrimination of vegetation components. In this connection, geography of life forms appears as subject of the landscapebionomic biogeography. In zoocoenology there is a tendency of synthesis of alternative concepts based on the assumption that there are no absolute continuum and absolute discontinuum in the organic nature. The problem of continuum and discontinuum of living cover being problem of scale aries from fractal structure of geomerida. This problem arises from fractal nature of the spatial structure of geomerida. The continuum mainly belongs to regularities of topological order. At regional and subregional scale the continuum of biochores is rather rare. The objective evidences of relative discontinuity of the living cover are determined by significant alterations of species diversity at the regional, subregional and even topological scale Alternatively to conventionally discriminated units in physionomically continuous vegetation, the same biotic complexes, represented as operational units of biogeographical and biocenological zoning, are distinguished repeatedly and independently by different researchers. An area occupied by certain flora (fauna, biota) could be considered as elementary unit of biotic diversity (elementary biotic complex).

Pathways of topological rank analysis (PoTRA): a novel method to detect pathways involved in hepatocellular carcinoma

PubMed Central

Liu, Li; Dinu, Valentin

2018-01-01

Complex diseases such as cancer are usually the result of a combination of environmental factors and one or several biological pathways consisting of sets of genes. Each biological pathway exerts its function by delivering signaling through the gene network. Theoretically, a pathway is supposed to have a robust topological structure under normal physiological conditions. However, the pathway’s topological structure could be altered under some pathological condition. It is well known that a normal biological network includes a small number of well-connected hub nodes and a large number of nodes that are non-hubs. In addition, it is reported that the loss of connectivity is a common topological trait of cancer networks, which is an assumption of our method. Hence, from normal to cancer, the process of the network losing connectivity might be the process of disrupting the structure of the network, namely, the number of hub genes might be altered in cancer compared to that in normal or the distribution of topological ranks of genes might be altered. Based on this, we propose a new PageRank-based method called Pathways of Topological Rank Analysis (PoTRA) to detect pathways involved in cancer. We use PageRank to measure the relative topological ranks of genes in each biological pathway, then select hub genes for each pathway, and use Fisher’s exact test to test if the number of hub genes in each pathway is altered from normal to cancer. Alternatively, if the distribution of topological ranks of gene in a pathway is altered between normal and cancer, this pathway might also be involved in cancer. Hence, we use the Kolmogorov–Smirnov test to detect pathways that have an altered distribution of topological ranks of genes between two phenotypes. We apply PoTRA to study hepatocellular carcinoma (HCC) and several subtypes of HCC. Very interestingly, we discover that all significant pathways in HCC are cancer-associated generally, while several significant pathways in subtypes of HCC are HCC subtype-associated specifically. In conclusion, PoTRA is a new approach to explore and discover pathways involved in cancer. PoTRA can be used as a complement to other existing methods to broaden our understanding of the biological mechanisms behind cancer at the system-level. PMID:29666752

Prediction, synthesis and characterization of new topological materials

NASA Astrophysics Data System (ADS)

Gibson, Quinn Davis

Over the past few years, a rediscovery of the concept of topology as it applies to the electronic structure of materials has created an explosion of research and discovery of new materials properties. While this field has been mainly of interest to the condensed matter physics community, this work explores it from a materials chemistry perspective, to both develop new materials, via a combination of computation, synthesis and measurement, to understand how the electronic topology can relate to structure and bonding. As such, adding chemical complexity to existing topological materials has been a focus of this study. In order to expand upon the archetypal topological insulator family of Bi2X3 (X=Se,Te), the super lattice materials, which contain alternating layers of Bi2 or Sb2 and Bi 2X3 or Sb2Te3, were investigated, revealing novel properties. The compound Bi4Se3 was shown to have termination dependent surface states, revealing a relationship between the nature of the surface states and the chemical nature of the surface, as well as novel mirror symmetry protected surface states. The 2:1 family (in the Sb2Te structure) were shown to be new topological insulators, with a novel Sb/Bi ordering when Bi is substituted for Sb in Sb2Te. Finally the 1:1 family was shown to, unexpectedly, be strong topological insulators, despite the theoretical prediction that they are weak topological insulators. Furthermore, other materials families were investigated as topological insulators, such as the chimney ladder family. Ir4Ge5 is identified as a likely candidate, and Ru2Sn3 was shown to have novel, quasi one-dimensional surface states. The exact reason for the existence of these states is not known and is under investigation. Finally, possible 3D Dirac and Weyl semi-metals were investigated. A set of rules to predict 3D Dirac semi-metals were developed, and Cd3 As2 was experimentally verified as the first of this kind of material. Studies towards Weyl semi-metals involved the investigation of CaMn2Bi2 and YbMnBi2, leading to the identification of CaMn2Bi2 as an antiferromagnetic hybridization gap insulator and YbMnBi2 as a possible time reversal symmetry breaking Weyl Semi-metal.

Pathways of topological rank analysis (PoTRA): a novel method to detect pathways involved in hepatocellular carcinoma.

PubMed

Li, Chaoxing; Liu, Li; Dinu, Valentin

2018-01-01

Complex diseases such as cancer are usually the result of a combination of environmental factors and one or several biological pathways consisting of sets of genes. Each biological pathway exerts its function by delivering signaling through the gene network. Theoretically, a pathway is supposed to have a robust topological structure under normal physiological conditions. However, the pathway's topological structure could be altered under some pathological condition. It is well known that a normal biological network includes a small number of well-connected hub nodes and a large number of nodes that are non-hubs. In addition, it is reported that the loss of connectivity is a common topological trait of cancer networks, which is an assumption of our method. Hence, from normal to cancer, the process of the network losing connectivity might be the process of disrupting the structure of the network, namely, the number of hub genes might be altered in cancer compared to that in normal or the distribution of topological ranks of genes might be altered. Based on this, we propose a new PageRank-based method called Pathways of Topological Rank Analysis (PoTRA) to detect pathways involved in cancer. We use PageRank to measure the relative topological ranks of genes in each biological pathway, then select hub genes for each pathway, and use Fisher's exact test to test if the number of hub genes in each pathway is altered from normal to cancer. Alternatively, if the distribution of topological ranks of gene in a pathway is altered between normal and cancer, this pathway might also be involved in cancer. Hence, we use the Kolmogorov-Smirnov test to detect pathways that have an altered distribution of topological ranks of genes between two phenotypes. We apply PoTRA to study hepatocellular carcinoma (HCC) and several subtypes of HCC. Very interestingly, we discover that all significant pathways in HCC are cancer-associated generally, while several significant pathways in subtypes of HCC are HCC subtype-associated specifically. In conclusion, PoTRA is a new approach to explore and discover pathways involved in cancer. PoTRA can be used as a complement to other existing methods to broaden our understanding of the biological mechanisms behind cancer at the system-level.

A time-efficient algorithm for implementing the Catmull-Clark subdivision method

NASA Astrophysics Data System (ADS)

Ioannou, G.; Savva, A.; Stylianou, V.

2015-10-01

Splines are the most popular methods in Figure Modeling and CAGD (Computer Aided Geometric Design) in generating smooth surfaces from a number of control points. The control points define the shape of a figure and splines calculate the required number of points which when displayed on a computer screen the result is a smooth surface. However, spline methods are based on a rectangular topological structure of points, i.e., a two-dimensional table of vertices, and thus cannot generate complex figures, such as the human and animal bodies that their complex structure does not allow them to be defined by a regular rectangular grid. On the other hand surface subdivision methods, which are derived by splines, generate surfaces which are defined by an arbitrary topology of control points. This is the reason that during the last fifteen years subdivision methods have taken the lead over regular spline methods in all areas of modeling in both industry and research. The cost of executing computer software developed to read control points and calculate the surface is run-time, due to the fact that the surface-structure required for handling arbitrary topological grids is very complicate. There are many software programs that have been developed related to the implementation of subdivision surfaces however, not many algorithms are documented in the literature, to support developers for writing efficient code. This paper aims to assist programmers by presenting a time-efficient algorithm for implementing subdivision splines. The Catmull-Clark which is the most popular of the subdivision methods has been employed to illustrate the algorithm.

Exploring complex networks.

PubMed

Strogatz, S H

2001-03-08

The study of networks pervades all of science, from neurobiology to statistical physics. The most basic issues are structural: how does one characterize the wiring diagram of a food web or the Internet or the metabolic network of the bacterium Escherichia coli? Are there any unifying principles underlying their topology? From the perspective of nonlinear dynamics, we would also like to understand how an enormous network of interacting dynamical systems-be they neurons, power stations or lasers-will behave collectively, given their individual dynamics and coupling architecture. Researchers are only now beginning to unravel the structure and dynamics of complex networks.

Characterizing air quality data from complex network perspective.

PubMed

Fan, Xinghua; Wang, Li; Xu, Huihui; Li, Shasha; Tian, Lixin

2016-02-01

Air quality depends mainly on changes in emission of pollutants and their precursors. Understanding its characteristics is the key to predicting and controlling air quality. In this study, complex networks were built to analyze topological characteristics of air quality data by correlation coefficient method. Firstly, PM2.5 (particulate matter with aerodynamic diameter less than 2.5 μm) indexes of eight monitoring sites in Beijing were selected as samples from January 2013 to December 2014. Secondly, the C-C method was applied to determine the structure of phase space. Points in the reconstructed phase space were considered to be nodes of the network mapped. Then, edges were determined by nodes having the correlation greater than a critical threshold. Three properties of the constructed networks, degree distribution, clustering coefficient, and modularity, were used to determine the optimal value of the critical threshold. Finally, by analyzing and comparing topological properties, we pointed out that similarities and difference in the constructed complex networks revealed influence factors and their different roles on real air quality system.

Linking network topology to function. Comment on "Drivers of structural features in gene regulatory networks: From biophysical constraints to biological function" by O.C. Martin, A. Krzywicki and M. Zagorski

NASA Astrophysics Data System (ADS)

di Bernardo, Diego

2016-07-01

The review by Martin et al. deals with a long standing problem at the interface of complex systems and molecular biology, that is the relationship between the topology of a complex network and its function. In biological terms the problem translates to relating the topology of gene regulatory networks (GRNs) to specific cellular functions. GRNs control the spatial and temporal activity of the genes encoded in the cell's genome by means of specialised proteins called Transcription Factors (TFs). A TF is able to recognise and bind specifically to a sequence (TF biding site) of variable length (order of magnitude of 10) found upstream of the sequence encoding one or more genes (at least in prokaryotes) and thus activating or repressing their transcription. TFs can thus be distinguished in activator and repressor. The picture can become more complex since some classes of TFs can form hetero-dimers consisting of a protein complex whose subunits are the individual TFs. Heterodimers can have completely different binding sites and activity compared to their individual parts. In this review the authors limit their attention to prokaryotes where the complexity of GRNs is somewhat reduced. Moreover they exploit a unique feature of living systems, i.e. evolution, to understand whether function can shape network topology. Indeed, prokaryotes such as bacteria are among the oldest living systems that have become perfectly adapted to their environment over geological scales and thus have reached an evolutionary steady-state where the fitness of the population has reached a plateau. By integrating in silico analysis and comparative evolution, the authors show that indeed function does tend to shape the structure of a GRN, however this trend is not always present and depends on the properties of the network being examined. Interestingly, the trend is more apparent for sparse networks, i.e. where the density of edges is very low. Sparsity is indeed one of the most prominent features of natural occurring GRNs, and more specifically GRNs have been found to approximate a power-law ;scale-free; degree distribution by Barabasi and Albert [2]. Why sparsity arises is still under debate, but Price in 1976 proposed a model [1], later renamed ;preferential attachment; by Barabasi and Albert [2], able to give rise to sparse scale-free networks. In this model, a network grows over time (such as GRN during evolution) by sequential addition of new nodes (caused by genome duplications) that attach with higher probability to nodes with higher degree. In this review, Martin et al. propose that sparsity could also be caused phenotypic constrains even in the absence of genome duplications, in order for the network to be robust against random mutations in the genome sequence, which in turn affect the specificity of TF binding sites. The authors also found that network motifs, i.e. subnetworks consisting of 3 or 4 nodes with a specific topology that are over-represented in the network, are also shaped by phenotypic constrains. Theoretical and computational approaches to understand the forces that shape network topology are of extreme interest in biology, although at this stage their impact has been limited. Neverteless, these approaches may soon have important practical applications. The era of synthetic biology is upon us, novel organisms with ;minimal genomes; are being built with the dual aim of simplifying engineering of new functions useful to humans and to understand which is the minimal set of genes needed to support life [3]. The first minimal organism has just been created [3] by randomly deleting genes and genomic regions until a minimal set supporting cell growth and replication was found. The GRN of this minimal organism has not been investigated yet, but it will be of limited complexity. What is the GRN structure in this organism? Will the cell phenotypes be robust to mutations? Is it possible to re-engineer the GRN in order to find an optimal structure that confers phenotypic robustness to the cell? All of these questions can be tackled only by understanding the guiding principles linking network topology to network function.

Revealing topological organization of human brain functional networks with resting-state functional near infrared spectroscopy.

PubMed

Niu, Haijing; Wang, Jinhui; Zhao, Tengda; Shu, Ni; He, Yong

2012-01-01

The human brain is a highly complex system that can be represented as a structurally interconnected and functionally synchronized network, which assures both the segregation and integration of information processing. Recent studies have demonstrated that a variety of neuroimaging and neurophysiological techniques such as functional magnetic resonance imaging (MRI), diffusion MRI and electroencephalography/magnetoencephalography can be employed to explore the topological organization of human brain networks. However, little is known about whether functional near infrared spectroscopy (fNIRS), a relatively new optical imaging technology, can be used to map functional connectome of the human brain and reveal meaningful and reproducible topological characteristics. We utilized resting-state fNIRS (R-fNIRS) to investigate the topological organization of human brain functional networks in 15 healthy adults. Brain networks were constructed by thresholding the temporal correlation matrices of 46 channels and analyzed using graph-theory approaches. We found that the functional brain network derived from R-fNIRS data had efficient small-world properties, significant hierarchical modular structure and highly connected hubs. These results were highly reproducible both across participants and over time and were consistent with previous findings based on other functional imaging techniques. Our results confirmed the feasibility and validity of using graph-theory approaches in conjunction with optical imaging techniques to explore the topological organization of human brain networks. These results may expand a methodological framework for utilizing fNIRS to study functional network changes that occur in association with development, aging and neurological and psychiatric disorders.

THE EFFECT OF RECONNECTION ON THE STRUCTURE OF THE SUN’S OPEN–CLOSED FLUX BOUNDARY

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

Pontin, D. I.; Wyper, P. F., E-mail: dpontin@maths.dundee.ac.uk, E-mail: peter.f.wyper@nasa.gov

2015-05-20

Global magnetic field extrapolations are now revealing the huge complexity of the Sun's corona, and in particular the structure of the boundary between open and closed magnetic flux. Moreover, recent developments indicate that magnetic reconnection in the corona likely occurs in highly fragmented current layers, and that this typically leads to a dramatic increase in the topological complexity beyond that of the equilibrium field. In this paper we use static models to investigate the consequences of reconnection at the open–closed flux boundary (“interchange reconnection”) in a fragmented current layer. We demonstrate that it leads to efficient mixing of magnetic fluxmore » (and therefore plasma) from open and closed field regions. This corresponds to an increase in the length and complexity of the open–closed boundary. Thus, whenever reconnection occurs at a null point or separator of this open–closed boundary, the associated separatrix arc of the so-called S-web in the high corona becomes not a single line but a band of finite thickness within which the open–closed boundary is highly structured. This has significant implications for the acceleration of the slow solar wind, for which the interaction of open and closed field is thought to be important, and may also explain the coronal origins of certain solar energetic particles. The topological structures examined contain magnetic null points, separatrices and separators, and include a model for a pseudo-streamer. The potential for understanding both the large scale morphology and fine structure observed in flare ribbons associated with coronal nulls is also discussed.« less

Investigating the topological structure of quenched lattice QCD with overlap fermions using a multi-probing approximation

NASA Astrophysics Data System (ADS)

Zou, You-Hao; Zhang, Jian-Bo; Xiong, Guang-Yi; Chen, Ying; Liu, Chuan; Liu, Yu-Bin; Ma, Jian-Ping

2017-10-01

The topological charge density and topological susceptibility are determined by a multi-probing approximation using overlap fermions in quenched SU(3) gauge theory. Then we investigate the topological structure of the quenched QCD vacuum, and compare it with results from the all-scale topological density. The results are consistent. Random permuted topological charge density is used to check whether these structures represent underlying ordered properties. The pseudoscalar glueball mass is extracted from the two-point correlation function of the topological charge density. We study 3 ensembles of different lattice spacing a with the same lattice volume 163×32. The results are compatible with the results of all-scale topological charge density, and the topological structures revealed by multi-probing are much closer to all-scale topological charge density than those from eigenmode expansion. Supported by National Natural Science Foundation of China (NSFC) (11335001, 11275169, 11075167), It is also supported in part by the DFG and the NSFC (11261130311) through funds provided to the Sino-German CRC 110 "Symmetries and the Emergence of Structure in QCD". This work was also funded in part by National Basic Research Program of China (973 Program) (2015CB856700)

Magnetization pinning in modulated nanowires: from topological protection to the "corkscrew" mechanism.

PubMed

Fernandez-Roldan, Jose Angel; Perez Del Real, Rafael; Bran, Cristina; Vazquez, Manuel; Chubykalo-Fesenko, Oksana

2018-03-29

Diameter-modulated nanowires offer an important paradigm to design the magnetization response of 3D magnetic nanostructures by engineering the domain wall pinning. With the aim to understand its nature and to control the process, we analyze the magnetization response in FeCo periodically modulated polycrystalline nanowires varying the minor segment diameter. Our modelling indicates a very complex behavior with a strong dependence on the disorder distribution and an important role of topologically non-trivial magnetization structures. We demonstrate that modulated nanowires with a small diameter difference are characterized by an increased coercive field in comparison to the straight ones, which is explained by a formation of topologically protected walls formed by two 3D skyrmions with opposite chiralities. For a large diameter difference we report the occurrence of a novel pinning type called here the "corkscrew": the magnetization of the large diameter segment forms a skyrmion tube with a core position in a helical modulation along the nanowire. This structure is pinned at the constriction and in order to penetrate the narrow segments the vortex/skyrmion core size should be reduced.

Switching of chiral magnetic skyrmions by picosecond magnetic field pulses via transient topological states

PubMed Central

Heo, Changhoon; Kiselev, Nikolai S.; Nandy, Ashis Kumar; Blügel, Stefan; Rasing, Theo

2016-01-01

Magnetic chiral skyrmions are vortex like spin structures that appear as stable or meta-stable states in magnetic materials due to the interplay between the symmetric and antisymmetric exchange interactions, applied magnetic field and/or uniaxial anisotropy. Their small size and internal stability make them prospective objects for data storage but for this, the controlled switching between skyrmion states of opposite polarity and topological charge is essential. Here we present a study of magnetic skyrmion switching by an applied magnetic field pulse based on a discrete model of classical spins and atomistic spin dynamics. We found a finite range of coupling parameters corresponding to the coexistence of two degenerate isolated skyrmions characterized by mutually inverted spin structures with opposite polarity and topological charge. We demonstrate how for a wide range of material parameters a short inclined magnetic field pulse can initiate the reliable switching between these states at GHz rates. Detailed analysis of the switching mechanism revealed the complex path of the system accompanied with the excitation of a chiral-achiral meron pair and the formation of an achiral skyrmion. PMID:27273157

Switching of chiral magnetic skyrmions by picosecond magnetic field pulses via transient topological states.

PubMed

Heo, Changhoon; Kiselev, Nikolai S; Nandy, Ashis Kumar; Blügel, Stefan; Rasing, Theo

2016-06-08

Magnetic chiral skyrmions are vortex like spin structures that appear as stable or meta-stable states in magnetic materials due to the interplay between the symmetric and antisymmetric exchange interactions, applied magnetic field and/or uniaxial anisotropy. Their small size and internal stability make them prospective objects for data storage but for this, the controlled switching between skyrmion states of opposite polarity and topological charge is essential. Here we present a study of magnetic skyrmion switching by an applied magnetic field pulse based on a discrete model of classical spins and atomistic spin dynamics. We found a finite range of coupling parameters corresponding to the coexistence of two degenerate isolated skyrmions characterized by mutually inverted spin structures with opposite polarity and topological charge. We demonstrate how for a wide range of material parameters a short inclined magnetic field pulse can initiate the reliable switching between these states at GHz rates. Detailed analysis of the switching mechanism revealed the complex path of the system accompanied with the excitation of a chiral-achiral meron pair and the formation of an achiral skyrmion.

Separator Reconnection at Earth's Dayside Magnetopause and the Tail: MMS Observations Compared to Global 3D Simulations

NASA Astrophysics Data System (ADS)

Buzulukova, N.; Dorelli, J.; Glocer, A.

2017-12-01

We present the results of global high resolution resistive magnetohydrodynamics (MHD BATS-R-US) simulations of Earth's magnetosphere. We extract location of magnetic separators with RECONX tool and compare the results with observations from the Magnetospheric Multiscale (MMS). A few cases are analysed including a southward IMF magnetopause crossing during October 16, 2015 that was previously identified as an electron diffusion region (EDR) event. The simulation predicts a complex time-dependent magnetic topology consisting of multiple separators and flux ropes. Despite the topological complexity, the predicted distance between MMS and the primary separator is less than 0.5 Earth radii. The simulation shows that the existence of IMF Bx results in a duskward shift of the location of the topological separator. The results are explained by a combined effect of solar wind draping and pile-up effect that modify the current density across the magnetopause and affect the location of the separator. The RECONX tool also is used to extract the separator location in the geomagnetic tail, and relate transient tail structures (bursty bulk flows) to the location of separator. These results suggest that global magnetic topology, rather than local magnetic geometry alone, determines the location of the separator reconnection both at the dayside magnetopause and in the tail. We show that the resistive MHD model helps to understand the global context of local MMS observations.

A framework for evaluating complex networks measurements

NASA Astrophysics Data System (ADS)

Comin, Cesar H.; Silva, Filipi N.; Costa, Luciano da F.

2015-06-01

A good deal of current research in complex networks involves the characterization and/or classification of the topological properties of given structures, which has motivated several respective measurements. This letter proposes a framework for evaluating the quality of complex-network measurements in terms of their effective resolution, degree of degeneracy and discriminability. The potential of the suggested approach is illustrated with respect to comparing the characterization of several model and real-world networks by using concentric and symmetry measurements. The results indicate a markedly superior performance for the latter type of mapping.

Volumetric topological analysis: a novel approach for trabecular bone classification on the continuum between plates and rods.

PubMed

Saha, Punam K; Xu, Yan; Duan, Hong; Heiner, Anneliese; Liang, Guoyuan

2010-11-01

Trabecular bone (TB) is a complex quasi-random network of interconnected plates and rods. TB constantly remodels to adapt to the stresses to which it is subjected (Wolff's Law). In osteoporosis, this dynamic equilibrium between bone formation and resorption is perturbed, leading to bone loss and structural deterioration. Both bone loss and structural deterioration increase fracture risk. Bone's mechanical behavior can only be partially explained by variations in bone mineral density, which led to the notion of bone structural quality. Previously, we developed digital topological analysis (DTA) which classifies plates, rods, profiles, edges, and junctions in a TB skeletal representation. Although the method has become quite popular, a major limitation of DTA is that it provides only hard classifications of different topological entities, failing to distinguish between narrow and wide plates. Here, we present a new method called volumetric topological analysis (VTA) for regional quantification of TB topology. At each TB location, the method uniquely classifies its topology on the continuum between perfect plates and perfect rods, facilitating early detections of TB alterations from plates to rods according to the known etiology of osteoporotic bone loss. Several new ideas, including manifold distance transform, manifold scale, and feature propagation have been introduced here and combined with existing DTA and distance transform methods, leading to the new VTA technology. This method has been applied to multidetector computed tomography (CT) and micro-computed tomography ( μCT) images of four cadaveric distal tibia and five distal radius specimens. Both intra- and inter-modality reproducibility of the method has been examined using repeat CT and μCT scans of distal tibia specimens. Also, the method's ability to predict experimental biomechanical properties of TB via CT imaging under in vivo conditions has been quantitatively examined and the results found are very encouraging.

Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening

PubMed Central

Mu, Lin

2018-01-01

This work introduces a number of algebraic topology approaches, including multi-component persistent homology, multi-level persistent homology, and electrostatic persistence for the representation, characterization, and description of small molecules and biomolecular complexes. In contrast to the conventional persistent homology, multi-component persistent homology retains critical chemical and biological information during the topological simplification of biomolecular geometric complexity. Multi-level persistent homology enables a tailored topological description of inter- and/or intra-molecular interactions of interest. Electrostatic persistence incorporates partial charge information into topological invariants. These topological methods are paired with Wasserstein distance to characterize similarities between molecules and are further integrated with a variety of machine learning algorithms, including k-nearest neighbors, ensemble of trees, and deep convolutional neural networks, to manifest their descriptive and predictive powers for protein-ligand binding analysis and virtual screening of small molecules. Extensive numerical experiments involving 4,414 protein-ligand complexes from the PDBBind database and 128,374 ligand-target and decoy-target pairs in the DUD database are performed to test respectively the scoring power and the discriminatory power of the proposed topological learning strategies. It is demonstrated that the present topological learning outperforms other existing methods in protein-ligand binding affinity prediction and ligand-decoy discrimination. PMID:29309403

Electronic structure and x-ray magnetic circular dichroism in Mn-doped topological insulators Bi2Se3 and Bi2Te3

NASA Astrophysics Data System (ADS)

Antonov, V. N.; Bekenov, L. V.; Uba, S.; Ernst, A.

2017-12-01

We studied the structural, electronic, and magnetic properties of Mn-doped topological insulators Bi2Se3 and Bi2Te3 within the density-functional theory (DFT) using the generalized gradient approximation (GGA) in the framework of the fully relativistic spin-polarized Dirac linear muffin-tin orbital band-structure method. The x-ray absorption spectra (XAS) and x-ray magnetic circular dichroism at the Mn K and L2 ,3 edges were investigated theoretically from first principles. The calculated results are in good agreement with experimental data. The complex fine structure of the Mn L2 ,3 XAS in Mn-doped Bi2Se3 and Bi2Te3 was found to be not compatible with a pure Mn3 + valency state. Its interpretation demands mixed valent states. The theoretically calculated x-ray emission spectra at the Mn K and L2 ,3 edges are also presented and analyzed.

Protein complex prediction in large ontology attributed protein-protein interaction networks.

PubMed

Zhang, Yijia; Lin, Hongfei; Yang, Zhihao; Wang, Jian; Li, Yanpeng; Xu, Bo

2013-01-01

Protein complexes are important for unraveling the secrets of cellular organization and function. Many computational approaches have been developed to predict protein complexes in protein-protein interaction (PPI) networks. However, most existing approaches focus mainly on the topological structure of PPI networks, and largely ignore the gene ontology (GO) annotation information. In this paper, we constructed ontology attributed PPI networks with PPI data and GO resource. After constructing ontology attributed networks, we proposed a novel approach called CSO (clustering based on network structure and ontology attribute similarity). Structural information and GO attribute information are complementary in ontology attributed networks. CSO can effectively take advantage of the correlation between frequent GO annotation sets and the dense subgraph for protein complex prediction. Our proposed CSO approach was applied to four different yeast PPI data sets and predicted many well-known protein complexes. The experimental results showed that CSO was valuable in predicting protein complexes and achieved state-of-the-art performance.

A case study on topology optimized design for additive manufacturing

NASA Astrophysics Data System (ADS)

Gebisa, A. W.; Lemu, H. G.

2017-12-01

Topology optimization is an optimization method that employs mathematical tools to optimize material distribution in a part to be designed. Earlier developments of topology optimization considered conventional manufacturing techniques that have limitations in producing complex geometries. This has hindered the topology optimization efforts not to fully be realized. With the emergence of additive manufacturing (AM) technologies, the technology that builds a part layer upon a layer directly from three dimensional (3D) model data of the part, however, producing complex shape geometry is no longer an issue. Realization of topology optimization through AM provides full design freedom for the design engineers. The article focuses on topologically optimized design approach for additive manufacturing with a case study on lightweight design of jet engine bracket. The study result shows that topology optimization is a powerful design technique to reduce the weight of a product while maintaining the design requirements if additive manufacturing is considered.

An evolutionary algorithm that constructs recurrent neural networks.

PubMed

Angeline, P J; Saunders, G M; Pollack, J B

1994-01-01

Standard methods for simultaneously inducing the structure and weights of recurrent neural networks limit every task to an assumed class of architectures. Such a simplification is necessary since the interactions between network structure and function are not well understood. Evolutionary computations, which include genetic algorithms and evolutionary programming, are population-based search methods that have shown promise in many similarly complex tasks. This paper argues that genetic algorithms are inappropriate for network acquisition and describes an evolutionary program, called GNARL, that simultaneously acquires both the structure and weights for recurrent networks. GNARL's empirical acquisition method allows for the emergence of complex behaviors and topologies that are potentially excluded by the artificial architectural constraints imposed in standard network induction methods.

Topological String Theory and Enumerative Geometry

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

Song, Y. S

In this thesis we investigate several problems which have their roots in both topological string theory and enumerative geometry. In the former case, underlying theories are topological field theories, whereas the latter case is concerned with intersection theories on moduli spaces. A permeating theme in this thesis is to examine the close interplay between these two complementary fields of study. The main problems addressed are as follows: In considering the Hurwitz enumeration problem of branched covers of compact connected Riemann surfaces, we completely solve the problem in the case of simple Hurwitz numbers. In addition, utilizing the connection between Hurwitzmore » numbers and Hodge integrals, we derive a generating function for the latter on the moduli space {bar M}{sub g,2} of 2-pointed, genus-g Deligne-Mumford stable curves. We also investigate Givental's recent conjecture regarding semisimple Frobenius structures and Gromov-Witten invariants, both of which are closely related to topological field theories; we consider the case of a complex projective line P{sup 1} as a specific example and verify his conjecture at low genera. In the last chapter, we demonstrate that certain topological open string amplitudes can be computed via relative stable morphisms in the algebraic category.« less

Joining of Components of Complex Structures for Improved Dynamic Response

DTIC Science & Technology

2011-10-28

system- level mass and stiffness matrices and force vector (at each frequency in the range of interest). To address this issue a series of complex...displacements of all candidate joint locations by using the system- level mass and stiffness matrices and force vector (at each frequency in the range of...joints. In contrast, Li et al. [10] proposed a fastener layout/topology that achieves an almost uniform stress level in each joint, and adopted

Wigner flow reveals topological order in quantum phase space dynamics.

PubMed

Steuernagel, Ole; Kakofengitis, Dimitris; Ritter, Georg

2013-01-18

The behavior of classical mechanical systems is characterized by their phase portraits, the collections of their trajectories. Heisenberg's uncertainty principle precludes the existence of sharply defined trajectories, which is why traditionally only the time evolution of wave functions is studied in quantum dynamics. These studies are quite insensitive to the underlying structure of quantum phase space dynamics. We identify the flow that is the quantum analog of classical particle flow along phase portrait lines. It reveals hidden features of quantum dynamics and extra complexity. Being constrained by conserved flow winding numbers, it also reveals fundamental topological order in quantum dynamics that has so far gone unnoticed.

The emerging role of native mass spectrometry in characterizing the structure and dynamics of macromolecular complexes

PubMed Central

Boeri Erba, Elisabetta; Petosa, Carlo

2015-01-01

Mass spectrometry (MS) is a powerful tool for determining the mass of biomolecules with high accuracy and sensitivity. MS performed under so-called “native conditions” (native MS) can be used to determine the mass of biomolecules that associate noncovalently. Here we review the application of native MS to the study of protein−ligand interactions and its emerging role in elucidating the structure of macromolecular assemblies, including soluble and membrane protein complexes. Moreover, we discuss strategies aimed at determining the stoichiometry and topology of subunits by inducing partial dissociation of the holo-complex. We also survey recent developments in "native top-down MS", an approach based on Fourier Transform MS, whereby covalent bonds are broken without disrupting non-covalent interactions. Given recent progress, native MS is anticipated to play an increasingly important role for researchers interested in the structure of macromolecular complexes. PMID:25676284

Construction, Structural Diversity and Properties of Five Coordination Polymers Based on 5-Nitroisophthalate and Bis(imidazole) Linkers

NASA Astrophysics Data System (ADS)

Arıcı, Mürsel

2018-06-01

Five coordination polymers, namely, [Cd(μ3-5-nip)(μ-obix)]n (1), [Co(μ3-5-nip)(μ-obix)]n (2), [Zn(μ-5-nip)(μ-obix)]n (3 and 4) and [Cd(μ-5-nip)(μ-bisobix)]n (5) (5-nip: 5-nitroisophthalate, obix: 1,2-bis(imidazol-1ylmethyl)benzene, bisobix: 1,2-bis(2-isopropylimidazol-1ylmethyl)benzene) were hydrothermally synthesized and characterized by IR spectroscopy, elemental analysis, single crystal and powder X-ray diffraction and thermal analysis (TG/DTA). X-ray results showed that the complexes displayed structural diversity depending on metal ions and conformations of bis(imidazole) linkers. Complexes 1 and 2 were 1D structures and obix ligand displayed cis-conformation. Complexes 3 and 4 exhibited 2D and 3D structures with same components depending on obix conformation. In complex 5, 3D+3D→3D interpenetrated structure was obtained with dia topology when bisobix having sterically hindered groups on imidazole rings was used. Moreover, thermal, photoluminescence and optical properties of the complexes were also investigated.

The complex magnetic field topology of the cool Ap star 49 Cam

NASA Astrophysics Data System (ADS)

Silvester, J.; Kochukhov, O.; Rusomarov, N.; Wade, G. A.

2017-10-01

49 Cam is a cool magnetic chemically peculiar star that has been noted for showing strong, complex Zeeman linear polarization signatures. This paper describes magnetic and chemical surface maps obtained for 49 Cam using the Invers10 magnetic Doppler imaging code and high-resolution spectropolarimetric data in all four Stokes parameters collected with the ESPaDOnS and Narval spectropolarimeters at the Canada-France-Hawaii Telescope and Pic du Midi Observatory. The reconstructed magnetic field maps of 49 Cam show a relatively complex structure. Describing the magnetic field topology in terms of spherical harmonics, we find significant contributions of modes up to ℓ = 3, including toroidal components. Observations cannot be reproduced using a simple low-order multipolar magnetic field structure. 49 Cam exhibits a level of field complexity that has not been seen in magnetic maps of other cool Ap stars. Hence, we concluded that relatively complex magnetic fields are observed in Ap stars at both low and high effective temperatures. In addition to mapping the magnetic field, we also derive surface abundance distributions of nine chemical elements, including Ca, Sc, Ti, Cr, Fe, Ce, Pr, Nd and Eu. Comparing these abundance maps with the reconstructed magnetic field geometry, we find no clear relationship of the abundance distributions with the magnetic field for some elements. However, for other elements some distinct patterns are found. We discuss these results in the context of other recent magnetic mapping studies and theoretical predictions of radiative diffusion.

Protein Flexibility Facilitates Quaternary Structure Assembly and Evolution

PubMed Central

Marsh, Joseph A.; Teichmann, Sarah A.

2014-01-01

The intrinsic flexibility of proteins allows them to undergo large conformational fluctuations in solution or upon interaction with other molecules. Proteins also commonly assemble into complexes with diverse quaternary structure arrangements. Here we investigate how the flexibility of individual protein chains influences the assembly and evolution of protein complexes. We find that flexibility appears to be particularly conducive to the formation of heterologous (i.e., asymmetric) intersubunit interfaces. This leads to a strong association between subunit flexibility and homomeric complexes with cyclic and asymmetric quaternary structure topologies. Similarly, we also observe that the more nonhomologous subunits that assemble together within a complex, the more flexible those subunits tend to be. Importantly, these findings suggest that subunit flexibility should be closely related to the evolutionary history of a complex. We confirm this by showing that evolutionarily more recent subunits are generally more flexible than evolutionarily older subunits. Finally, we investigate the very different explorations of quaternary structure space that have occurred in different evolutionary lineages. In particular, the increased flexibility of eukaryotic proteins appears to enable the assembly of heteromeric complexes with more unique components. PMID:24866000

A key heterogeneous structure of fractal networks based on inverse renormalization scheme

NASA Astrophysics Data System (ADS)

Bai, Yanan; Huang, Ning; Sun, Lina

2018-06-01

Self-similarity property of complex networks was found by the application of renormalization group theory. Based on this theory, network topologies can be classified into universality classes in the space of configurations. In return, through inverse renormalization scheme, a given primitive structure can grow into a pure fractal network, then adding different types of shortcuts, it exhibits different characteristics of complex networks. However, the effect of primitive structure on networks structural property has received less attention. In this paper, we introduce a degree variance index to measure the dispersion of nodes degree in the primitive structure, and investigate the effect of the primitive structure on network structural property quantified by network efficiency. Numerical simulations and theoretical analysis show a primitive structure is a key heterogeneous structure of generated networks based on inverse renormalization scheme, whether or not adding shortcuts, and the network efficiency is positively correlated with degree variance of the primitive structure.

Multiobjective topology optimization of trabecular Bone Structure in the spine and the femur: Implications for biomimcry

NASA Astrophysics Data System (ADS)

Elbanna, Ahmed; Peetz, Darin

Bone is classically considered to be a self-optimizing structure in accordance with Wolff's law. However, while the structure's ability to adapt to changing stress patterns has been well documented, whether it is fully optimal for compliance is less certain (Sigmund, 2002). Given the complexity of many biological systems, it is expected that this structure serves several purposes. We present a multi-objective topology optimization formulation for trabecular bone in the human body at two locations: the vertebrae and the femur. We account for the effect of different conflicting objectives such as maximization of stiffness, maximization of surface area, and minimization of buckling susceptibility. Our formulation enables us to determine the relative role of each of these objective in optimizing the structure. Moreover, it provides an opportunity to explore what structural features have to evolve to meet a certain objective requirements that may have been absent otherwise. For example, inclusion of stability considerations introduce numerous horizontal and diagonal members in the topology in the case of human vertebrae under vertical loading. However, the stability is found to play a lesser role in the case of the femur bone optimization. Our formulation enables investigation of bone adaptation at different locations of the body as well as under different loading and boundary conditions (e.g. healthy and diseased discs for the case of the spine). We discuss the implications of our findings on developing design rules for bio-inspired and bio-mimetic architectured materials. National Science Foundation: CMMI.

Topological entanglement Rényi entropy and reduced density matrix structure.

PubMed

Flammia, Steven T; Hamma, Alioscia; Hughes, Taylor L; Wen, Xiao-Gang

2009-12-31

We generalize the topological entanglement entropy to a family of topological Rényi entropies parametrized by a parameter alpha, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Rényi entropies are the same, independent of alpha for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

Topological Entanglement Rényi Entropy and Reduced Density Matrix Structure

NASA Astrophysics Data System (ADS)

Flammia, Steven T.; Hamma, Alioscia; Hughes, Taylor L.; Wen, Xiao-Gang

2009-12-01

We generalize the topological entanglement entropy to a family of topological Rényi entropies parametrized by a parameter α, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Rényi entropies are the same, independent of α for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

The structure and resilience of financial market networks

NASA Astrophysics Data System (ADS)

Kauê Dal'Maso Peron, Thomas; da Fontoura Costa, Luciano; Rodrigues, Francisco A.

2012-03-01

Financial markets can be viewed as a highly complex evolving system that is very sensitive to economic instabilities. The complex organization of the market can be represented in a suitable fashion in terms of complex networks, which can be constructed from stock prices such that each pair of stocks is connected by a weighted edge that encodes the distance between them. In this work, we propose an approach to analyze the topological and dynamic evolution of financial networks based on the stock correlation matrices. An entropy-related measurement is adopted to quantify the robustness of the evolving financial market organization. It is verified that the network topological organization suffers strong variation during financial instabilities and the networks in such periods become less robust. A statistical robust regression model is proposed to quantity the relationship between the network structure and resilience. The obtained coefficients of such model indicate that the average shortest path length is the measurement most related to network resilience coefficient. This result indicates that a collective behavior is observed between stocks during financial crisis. More specifically, stocks tend to synchronize their price evolution, leading to a high correlation between pair of stock prices, which contributes to the increase in distance between them and, consequently, decrease the network resilience.

Statistical inference approach to structural reconstruction of complex networks from binary time series

NASA Astrophysics Data System (ADS)

Ma, Chuang; Chen, Han-Shuang; Lai, Ying-Cheng; Zhang, Hai-Feng

2018-02-01

Complex networks hosting binary-state dynamics arise in a variety of contexts. In spite of previous works, to fully reconstruct the network structure from observed binary data remains challenging. We articulate a statistical inference based approach to this problem. In particular, exploiting the expectation-maximization (EM) algorithm, we develop a method to ascertain the neighbors of any node in the network based solely on binary data, thereby recovering the full topology of the network. A key ingredient of our method is the maximum-likelihood estimation of the probabilities associated with actual or nonexistent links, and we show that the EM algorithm can distinguish the two kinds of probability values without any ambiguity, insofar as the length of the available binary time series is reasonably long. Our method does not require any a priori knowledge of the detailed dynamical processes, is parameter-free, and is capable of accurate reconstruction even in the presence of noise. We demonstrate the method using combinations of distinct types of binary dynamical processes and network topologies, and provide a physical understanding of the underlying reconstruction mechanism. Our statistical inference based reconstruction method contributes an additional piece to the rapidly expanding "toolbox" of data based reverse engineering of complex networked systems.

Statistical inference approach to structural reconstruction of complex networks from binary time series.

PubMed

Ma, Chuang; Chen, Han-Shuang; Lai, Ying-Cheng; Zhang, Hai-Feng

2018-02-01

Complex networks hosting binary-state dynamics arise in a variety of contexts. In spite of previous works, to fully reconstruct the network structure from observed binary data remains challenging. We articulate a statistical inference based approach to this problem. In particular, exploiting the expectation-maximization (EM) algorithm, we develop a method to ascertain the neighbors of any node in the network based solely on binary data, thereby recovering the full topology of the network. A key ingredient of our method is the maximum-likelihood estimation of the probabilities associated with actual or nonexistent links, and we show that the EM algorithm can distinguish the two kinds of probability values without any ambiguity, insofar as the length of the available binary time series is reasonably long. Our method does not require any a priori knowledge of the detailed dynamical processes, is parameter-free, and is capable of accurate reconstruction even in the presence of noise. We demonstrate the method using combinations of distinct types of binary dynamical processes and network topologies, and provide a physical understanding of the underlying reconstruction mechanism. Our statistical inference based reconstruction method contributes an additional piece to the rapidly expanding "toolbox" of data based reverse engineering of complex networked systems.

Effect of self-interaction on the evolution of cooperation in complex topologies

NASA Astrophysics Data System (ADS)

Wu, Yu'e.; Zhang, Zhipeng; Chang, Shuhua

2017-09-01

Self-interaction, as a significant mechanism explaining the evolution of cooperation, has attracted great attention both theoretically and experimentally. In this text, we consider a new self-interaction mechanism in the two typical pairwise models including the prisoner's dilemma and the snowdrift games, where the cooperative agents will gain extra bonus for their selfless behavior. We find that under the mechanism the collective cooperation is elevated to a very high level especially after adopting the finite population analogue of replicator dynamics for evolution. The robustness of the new mechanism is tested for different complex topologies for the prisoner's dilemma game. All the presented results demonstrate that the enhancement effects are independent of the structure of the applied spatial networks and the potential evolutionary games, and thus showing a high degree of universality. Our conclusions might shed light on the understanding of the evolution of cooperation in the real world.

Evolution of the social network of scientific collaborations

NASA Astrophysics Data System (ADS)

Barabasi, Albert-Laszlo; Jeong, Hawoong; Neda, Zoltan; Ravasz, Erzsebet; Schubert, Andras; Vicsek, Tamas

2002-03-01

The co-authorship network of scientists represents a prototype of complex evolving networks. By mapping the electronic database containing all relevant journals in mathematics and neuro-science for an eight-year period (1991-98), we infer the dynamic and the structural mechanisms that govern the evolution and topology of this complex system. First, empirical measurements allow us to uncover the topological measures that characterize the network at a given moment, as well as the time evolution of these quantities. The results indicate that the network is scale-free, and that the network evolution is governed by preferential attachment, affecting both internal and external links. However, in contrast with most model predictions the average degree increases in time, and the node separation decreases. Second, we propose a simple model that captures the network's time evolution. Third, numerical simulations are used to uncover the behavior of quantities that could not be predicted analytically.

Lassoing saddle splay and the geometrical control of topological defects

NASA Astrophysics Data System (ADS)

Tran, Lisa; Lavrentovich, Maxim O.; Beller, Daniel A.; Li, Ningwei; Stebe, Kathleen J.; Kamien, Randall D.

2016-06-01

Systems with holes, such as colloidal handlebodies and toroidal droplets, have been studied in the nematic liquid crystal (NLC) 4-cyano-4'-pentylbiphenyl (5CB): Both point and ring topological defects can occur within each hole and around the system while conserving the system's overall topological charge. However, what has not been fully appreciated is the ability to manipulate the hole geometry with homeotropic (perpendicular) anchoring conditions to induce complex, saddle-like deformations. We exploit this by creating an array of holes suspended in an NLC cell with oriented planar (parallel) anchoring at the cell boundaries. We study both 5CB and a binary mixture of bicyclohexane derivatives (CCN-47 and CCN-55). Through simulations and experiments, we study how the bulk saddle deformations of each hole interact to create defect structures, including an array of disclination lines, reminiscent of those found in liquid-crystal blue phases. The line locations are tunable via the NLC elastic constants, the cell geometry, and the size and spacing of holes in the array. This research lays the groundwork for the control of complex elastic deformations of varying length scales via geometrical cues in materials that are renowned in the display industry for their stability and easy manipulability.

A hierarchical model of metabolic machinery based on the kcore decomposition of plant metabolic networks.

PubMed

Filho, Humberto A; Machicao, Jeaneth; Bruno, Odemir M

2018-01-01

Modeling the basic structure of metabolic machinery is a challenge for modern biology. Some models based on complex networks have provided important information regarding this machinery. In this paper, we constructed metabolic networks of 17 plants covering unicellular organisms to more complex dicotyledonous plants. The metabolic networks were built based on the substrate-product model and a topological percolation was performed using the kcore decomposition. The distribution of metabolites across the percolation layers showed correlations between the metabolic integration hierarchy and the network topology. We show that metabolites concentrated in the internal network (maximum kcore) only comprise molecules of the primary basal metabolism. Moreover, we found a high proportion of a set of common metabolites, among the 17 plants, centered at the inner kcore layers. Meanwhile, the metabolites recognized as participants in the secondary metabolism of plants are concentrated in the outermost layers of the network. This data suggests that the metabolites in the central layer form a basic molecular module in which the whole plant metabolism is anchored. The elements from this central core participate in almost all plant metabolic reactions, which suggests that plant metabolic networks follows a centralized topology.

A hierarchical model of metabolic machinery based on the kcore decomposition of plant metabolic networks

PubMed Central

Filho, Humberto A.; Machicao, Jeaneth

2018-01-01

Modeling the basic structure of metabolic machinery is a challenge for modern biology. Some models based on complex networks have provided important information regarding this machinery. In this paper, we constructed metabolic networks of 17 plants covering unicellular organisms to more complex dicotyledonous plants. The metabolic networks were built based on the substrate-product model and a topological percolation was performed using the kcore decomposition. The distribution of metabolites across the percolation layers showed correlations between the metabolic integration hierarchy and the network topology. We show that metabolites concentrated in the internal network (maximum kcore) only comprise molecules of the primary basal metabolism. Moreover, we found a high proportion of a set of common metabolites, among the 17 plants, centered at the inner kcore layers. Meanwhile, the metabolites recognized as participants in the secondary metabolism of plants are concentrated in the outermost layers of the network. This data suggests that the metabolites in the central layer form a basic molecular module in which the whole plant metabolism is anchored. The elements from this central core participate in almost all plant metabolic reactions, which suggests that plant metabolic networks follows a centralized topology. PMID:29734359

Controllability of flow-conservation networks

NASA Astrophysics Data System (ADS)

Zhao, Chen; Zeng, An; Jiang, Rui; Yuan, Zhengzhong; Wang, Wen-Xu

2017-07-01

The ultimate goal of exploring complex networks is to control them. As such, controllability of complex networks has been intensively investigated. Despite recent advances in studying the impact of a network's topology on its controllability, a comprehensive understanding of the synergistic impact of network topology and dynamics on controllability is still lacking. Here, we explore the controllability of flow-conservation networks, trying to identify the minimal number of driver nodes that can guide the network to any desirable state. We develop a method to analyze the controllability on flow-conservation networks based on exact controllability theory, transforming the original analysis on adjacency matrix to Laplacian matrix. With this framework, we systematically investigate the impact of some key factors of networks, including link density, link directionality, and link polarity, on the controllability of these networks. We also obtain the analytical equations by investigating the network's structural properties approximatively and design the efficient tools. Finally, we consider some real networks with flow dynamics, finding that their controllability is significantly different from that predicted by only considering the topology. These findings deepen our understanding of network controllability with flow-conservation dynamics and provide a general framework to incorporate real dynamics in the analysis of network controllability.

The geometric nature of weights in real complex networks

NASA Astrophysics Data System (ADS)

Allard, Antoine; Serrano, M. Ángeles; García-Pérez, Guillermo; Boguñá, Marián

2017-01-01

The topology of many real complex networks has been conjectured to be embedded in hidden metric spaces, where distances between nodes encode their likelihood of being connected. Besides of providing a natural geometrical interpretation of their complex topologies, this hypothesis yields the recipe for sustainable Internet's routing protocols, sheds light on the hierarchical organization of biochemical pathways in cells, and allows for a rich characterization of the evolution of international trade. Here we present empirical evidence that this geometric interpretation also applies to the weighted organization of real complex networks. We introduce a very general and versatile model and use it to quantify the level of coupling between their topology, their weights and an underlying metric space. Our model accurately reproduces both their topology and their weights, and our results suggest that the formation of connections and the assignment of their magnitude are ruled by different processes.

Comparison analysis on vulnerability of metro networks based on complex network

NASA Astrophysics Data System (ADS)

Zhang, Jianhua; Wang, Shuliang; Wang, Xiaoyuan

2018-04-01

This paper analyzes the networked characteristics of three metro networks, and two malicious attacks are employed to investigate the vulnerability of metro networks based on connectivity vulnerability and functionality vulnerability. Meanwhile, the networked characteristics and vulnerability of three metro networks are compared with each other. The results show that Shanghai metro network has the largest transport capacity, Beijing metro network has the best local connectivity and Guangzhou metro network has the best global connectivity, moreover Beijing metro network has the best homogeneous degree distribution. Furthermore, we find that metro networks are very vulnerable subjected to malicious attacks, and Guangzhou metro network has the best topological structure and reliability among three metro networks. The results indicate that the proposed methodology is feasible and effective to investigate the vulnerability and to explore better topological structure of metro networks.

Optimization of controllability and robustness of complex networks by edge directionality

NASA Astrophysics Data System (ADS)

Liang, Man; Jin, Suoqin; Wang, Dingjie; Zou, Xiufen

2016-09-01

Recently, controllability of complex networks has attracted enormous attention in various fields of science and engineering. How to optimize structural controllability has also become a significant issue. Previous studies have shown that an appropriate directional assignment can improve structural controllability; however, the evolution of the structural controllability of complex networks under attacks and cascading has always been ignored. To address this problem, this study proposes a new edge orientation method (NEOM) based on residual degree that changes the link direction while conserving topology and directionality. By comparing the results with those of previous methods in two random graph models and several realistic networks, our proposed approach is demonstrated to be an effective and competitive method for improving the structural controllability of complex networks. Moreover, numerical simulations show that our method is near-optimal in optimizing structural controllability. Strikingly, compared to the original network, our method maintains the structural controllability of the network under attacks and cascading, indicating that the NEOM can also enhance the robustness of controllability of networks. These results alter the view of the nature of controllability in complex networks, change the understanding of structural controllability and affect the design of network models to control such networks.

Structural topology optimization with fuzzy constraint

NASA Astrophysics Data System (ADS)

Rosko, Peter

2011-12-01

The paper deals with the structural topology optimization with fuzzy constraint. The optimal topology of structure is defined as a material distribution problem. The objective is the weight of the structure. The multifrequency dynamic loading is considered. The optimal topology design of the structure has to eliminate the danger of the resonance vibration. The uncertainty of the loading is defined with help of fuzzy loading. Special fuzzy constraint is created from exciting frequencies. Presented study is applicable in engineering and civil engineering. Example demonstrates the presented theory.

Electrically tunable robust edge states in graphene-based topological photonic crystal slabs

NASA Astrophysics Data System (ADS)

Song, Zidong; Liu, HongJun; Huang, Nan; Wang, ZhaoLu

2018-03-01

Topological photonic crystals are optical structures supporting topologically protected unidirectional edge states that exhibit robustness against defects. Here, we propose a graphene-based all-dielectric photonic crystal slab structure that supports two-dimensionally confined topological edge states. These topological edge states can be confined in the out-of-plane direction by two parallel graphene sheets. In the structure, the excitation frequency range of topological edge states can be dynamically and continuously tuned by varying bias voltage across the two parallel graphene sheets. Utilizing this kind of architecture, we construct Z-shaped channels to realize topological edge transmission with diffrerent frequencies. The proposal provides a new degree of freedom to dynamically control topological edge states and potential applications for robust integrated photonic devices and optical communication systems.

Low temperature and high field regimes of connected kagome artificial spin ice: the role of domain wall topology.

PubMed

Zeissler, Katharina; Chadha, Megha; Lovell, Edmund; Cohen, Lesley F; Branford, Will R

2016-07-22

Artificial spin ices are frustrated magnetic nanostructures where single domain nanobars act as macrosized spins. In connected kagome artificial spin ice arrays, reversal occurs along one-dimensional chains by propagation of ferromagnetic domain walls through Y-shaped vertices. Both the vertices and the walls are complex chiral objects with well-defined topological edge-charges. At room temperature, it is established that the topological edge-charges determine the exact switching reversal path taken. However, magnetic reversal at low temperatures has received much less attention and how these chiral objects interact at reduced temperature is unknown. In this study we use magnetic force microscopy to image the magnetic reversal process at low temperatures revealing the formation of quite remarkable high energy remanence states and a change in the dynamics of the reversal process. The implication is the breakdown of the artificial spin ice regime in these connected structures at low temperatures.

Segmentation of anatomical branching structures based on texture features and conditional random field

NASA Astrophysics Data System (ADS)

Nuzhnaya, Tatyana; Bakic, Predrag; Kontos, Despina; Megalooikonomou, Vasileios; Ling, Haibin

2012-02-01

This work is a part of our ongoing study aimed at understanding a relation between the topology of anatomical branching structures with the underlying image texture. Morphological variability of the breast ductal network is associated with subsequent development of abnormalities in patients with nipple discharge such as papilloma, breast cancer and atypia. In this work, we investigate complex dependence among ductal components to perform segmentation, the first step for analyzing topology of ductal lobes. Our automated framework is based on incorporating a conditional random field with texture descriptors of skewness, coarseness, contrast, energy and fractal dimension. These features are selected to capture the architectural variability of the enhanced ducts by encoding spatial variations between pixel patches in galactographic image. The segmentation algorithm was applied to a dataset of 20 x-ray galactograms obtained at the Hospital of the University of Pennsylvania. We compared the performance of the proposed approach with fully and semi automated segmentation algorithms based on neural network classification, fuzzy-connectedness, vesselness filter and graph cuts. Global consistency error and confusion matrix analysis were used as accuracy measurements. For the proposed approach, the true positive rate was higher and the false negative rate was significantly lower compared to other fully automated methods. This indicates that segmentation based on CRF incorporated with texture descriptors has potential to efficiently support the analysis of complex topology of the ducts and aid in development of realistic breast anatomy phantoms.

Randic and Schultz molecular topological indices and their correlation with some X-ray absorption parameters

NASA Astrophysics Data System (ADS)

Khatri, Sunil; Kekre, Pravin A.; Mishra, Ashutosh

2016-10-01

The properties of a molecular system are affected by the topology of molecule. Therefore many studies have been made where the various physic-chemical properties are correlated with the topological indices. These studies have shown a very good correlation demonstrating the utility of the graph theoretical approach. It is, therefore, very natural to expect that the various physical properties obtained by the X-ray absorption spectra may also show correlation with the topological indices. Some complexes were used to establish correlation between topological indices and some X-ray absorption parameters like chemical shift. The chemical shift is on the higher energy side of the metal edge in these complexes. The result obtained in these studies shows that the topological indices of organic molecule acting as a legands can be used for estimating edge shift theoretically.

A novel complex networks clustering algorithm based on the core influence of nodes.

PubMed

Tong, Chao; Niu, Jianwei; Dai, Bin; Xie, Zhongyu

2014-01-01

In complex networks, cluster structure, identified by the heterogeneity of nodes, has become a common and important topological property. Network clustering methods are thus significant for the study of complex networks. Currently, many typical clustering algorithms have some weakness like inaccuracy and slow convergence. In this paper, we propose a clustering algorithm by calculating the core influence of nodes. The clustering process is a simulation of the process of cluster formation in sociology. The algorithm detects the nodes with core influence through their betweenness centrality, and builds the cluster's core structure by discriminant functions. Next, the algorithm gets the final cluster structure after clustering the rest of the nodes in the network by optimizing method. Experiments on different datasets show that the clustering accuracy of this algorithm is superior to the classical clustering algorithm (Fast-Newman algorithm). It clusters faster and plays a positive role in revealing the real cluster structure of complex networks precisely.

Fitting Multimeric Protein Complexes into Electron Microscopy Maps Using 3D Zernike Descriptors

PubMed Central

Esquivel-Rodríguez, Juan; Kihara, Daisuke

2012-01-01

A novel computational method for fitting high-resolution structures of multiple proteins into a cryoelectron microscopy map is presented. The method named EMLZerD generates a pool of candidate multiple protein docking conformations of component proteins, which are later compared with a provided electron microscopy (EM) density map to select the ones that fit well into the EM map. The comparison of docking conformations and the EM map is performed using the 3D Zernike descriptor (3DZD), a mathematical series expansion of three-dimensional functions. The 3DZD provides a unified representation of the surface shape of multimeric protein complex models and EM maps, which allows a convenient, fast quantitative comparison of the three dimensional structural data. Out of 19 multimeric complexes tested, near native complex structures with a root mean square deviation of less than 2.5 Å were obtained for 14 cases while medium range resolution structures with correct topology were computed for the additional 5 cases. PMID:22417139

Fitting multimeric protein complexes into electron microscopy maps using 3D Zernike descriptors.

PubMed

Esquivel-Rodríguez, Juan; Kihara, Daisuke

2012-06-14

A novel computational method for fitting high-resolution structures of multiple proteins into a cryoelectron microscopy map is presented. The method named EMLZerD generates a pool of candidate multiple protein docking conformations of component proteins, which are later compared with a provided electron microscopy (EM) density map to select the ones that fit well into the EM map. The comparison of docking conformations and the EM map is performed using the 3D Zernike descriptor (3DZD), a mathematical series expansion of three-dimensional functions. The 3DZD provides a unified representation of the surface shape of multimeric protein complex models and EM maps, which allows a convenient, fast quantitative comparison of the three-dimensional structural data. Out of 19 multimeric complexes tested, near native complex structures with a root-mean-square deviation of less than 2.5 Å were obtained for 14 cases while medium range resolution structures with correct topology were computed for the additional 5 cases.

Structure, Subunit Topology, and Actin-binding Activity of the Arp2/3 Complex from Acanthamoeba

PubMed Central

Mullins, R. Dyche; Stafford, Walter F.; Pollard, Thomas D.

1997-01-01

The Arp2/3 complex, first isolated from Acanthamoeba castellani by affinity chromatography on profilin, consists of seven polypeptides; two actinrelated proteins, Arp2 and Arp3; and five apparently novel proteins, p40, p35, p19, p18, and p14 (Machesky et al., 1994). The complex is homogeneous by hydrodynamic criteria with a Stokes' radius of 5.3 nm by gel filtration, sedimentation coefficient of 8.7 S, and molecular mass of 197 kD by analytical ultracentrifugation. The stoichiometry of the subunits is 1:1:1:1:1:1:1, indicating the purified complex contains one copy each of seven polypeptides. In electron micrographs, the complex has a bilobed or horseshoe shape with outer dimensions of ∼13 × 10 nm, and mathematical models of such a shape and size are consistent with the measured hydrodynamic properties. Chemical cross-linking with a battery of cross-linkers of different spacer arm lengths and chemical reactivities identify the following nearest neighbors within the complex: Arp2 and p40; Arp2 and p35; Arp3 and p35; Arp3 and either p18 or p19; and p19 and p14. By fluorescent antibody staining with anti-p40 and -p35, the complex is concentrated in the cortex of the ameba, especially in linear structures, possibly actin filament bundles, that lie perpendicular to the leading edge. Purified Arp2/3 complex binds actin filaments with a K d of 2.3 μM and a stoichiometry of approximately one complex molecule per actin monomer. In electron micrographs of negatively stained samples, Arp2/3 complex decorates the sides of actin filaments. EDC/NHS cross-links actin to Arp3, p35, and a low molecular weight subunit, p19, p18, or p14. We propose structural and topological models for the Arp2/3 complex and suggest that affinity for actin filaments accounts for the localization of complex subunits to actinrich regions of Acanthamoeba. PMID:9015304

Anomalous resistivity and the evolution of magnetic field topology

NASA Technical Reports Server (NTRS)

Parker, E. N.

1993-01-01

This paper explores the topological restructuring of a force-free magnetic field caused by the hypothetical sudden onset of a localized region of strong anomalous resistivity. It is shown that the topological complexity increases, with the primitive planar force-free field with straight field lines developing field lines that wrap half a turn around each other, evidently providing a surface of tangential discontinuity in the wraparound region. It is suggested that the topological restructuring contributes to the complexity of the geomagnetic substorm, the aurora, and perhaps some of the flare activity on the sun, or other star, and the Galactic halo.

Topology-dependent rationality and quantal response equilibria in structured populations

NASA Astrophysics Data System (ADS)

Roman, Sabin; Brede, Markus

2017-05-01

Given that the assumption of perfect rationality is rarely met in the real world, we explore a graded notion of rationality in socioecological systems of networked actors. We parametrize an actors' rationality via their place in a social network and quantify system rationality via the average Jensen-Shannon divergence between the games Nash and logit quantal response equilibria. Previous work has argued that scale-free topologies maximize a system's overall rationality in this setup. Here we show that while, for certain games, it is true that increasing degree heterogeneity of complex networks enhances rationality, rationality-optimal configurations are not scale-free. For the Prisoner's Dilemma and Stag Hunt games, we provide analytic arguments complemented by numerical optimization experiments to demonstrate that core-periphery networks composed of a few dominant hub nodes surrounded by a periphery of very low degree nodes give strikingly smaller overall deviations from rationality than scale-free networks. Similarly, for the Battle of the Sexes and the Matching Pennies games, we find that the optimal network structure is also a core-periphery graph but with a smaller difference in the average degrees of the core and the periphery. These results provide insight on the interplay between the topological structure of socioecological systems and their collective cognitive behavior, with potential applications to understanding wealth inequality and the structural features of the network of global corporate control.

Topology-dependent rationality and quantal response equilibria in structured populations.

PubMed

Roman, Sabin; Brede, Markus

2017-05-01

Given that the assumption of perfect rationality is rarely met in the real world, we explore a graded notion of rationality in socioecological systems of networked actors. We parametrize an actors' rationality via their place in a social network and quantify system rationality via the average Jensen-Shannon divergence between the games Nash and logit quantal response equilibria. Previous work has argued that scale-free topologies maximize a system's overall rationality in this setup. Here we show that while, for certain games, it is true that increasing degree heterogeneity of complex networks enhances rationality, rationality-optimal configurations are not scale-free. For the Prisoner's Dilemma and Stag Hunt games, we provide analytic arguments complemented by numerical optimization experiments to demonstrate that core-periphery networks composed of a few dominant hub nodes surrounded by a periphery of very low degree nodes give strikingly smaller overall deviations from rationality than scale-free networks. Similarly, for the Battle of the Sexes and the Matching Pennies games, we find that the optimal network structure is also a core-periphery graph but with a smaller difference in the average degrees of the core and the periphery. These results provide insight on the interplay between the topological structure of socioecological systems and their collective cognitive behavior, with potential applications to understanding wealth inequality and the structural features of the network of global corporate control.

A heuristic approach to optimization of structural topology including self-weight

NASA Astrophysics Data System (ADS)

Tajs-Zielińska, Katarzyna; Bochenek, Bogdan

2018-01-01

Topology optimization of structures under a design-dependent self-weight load is investigated in this paper. The problem deserves attention because of its significant importance in the engineering practice, especially nowadays as topology optimization is more often applied when designing large engineering structures, for example, bridges or carrying systems of tall buildings. It is worth noting that well-known approaches of topology optimization which have been successfully applied to structures under fixed loads cannot be directly adapted to the case of design-dependent loads, so that topology generation can be a challenge also for numerical algorithms. The paper presents the application of a simple but efficient non-gradient method to topology optimization of elastic structures under self-weight loading. The algorithm is based on the Cellular Automata concept, the application of which can produce effective solutions with low computational cost.

New Metamaterials with Combined Subnano - and Mesoscale Topology for High-efficiency Catalytic Combustion Chambers of Innovative Gas Turbine Engines

NASA Astrophysics Data System (ADS)

Knysh, Yu A.; Xanthopoulou, G. G.

2018-01-01

The object of the study is a catalytic combustion chamber that provides a highly efficient combustion process through the use of effects: heat recovery from combustion, microvortex heat transfer, catalytic reaction and acoustic resonance. High efficiency is provided by a complex of related technologies: technologies for combustion products heat transfer (recuperation) to initial mixture, catalytic processes technology, technology for calculating effective combustion processes based on microvortex matrices, technology for designing metamaterials structures and technology for obtaining the required topology product by laser fusion of metal powder compositions. The mesoscale level structure provides combustion process with the use of a microvortex effect with a high intensity of heat and mass transfer. High surface area (extremely high area-to-volume ratio) created due to nanoscale periodic structure and ensures catalytic reactions efficiency. Produced metamaterial is the first multiscale product of new concept which due to combination of different scale level periodic topologies provides qualitatively new set of product properties. This research is aimed at solving simultaneously two global problems of the present: ensure environmental safety of transport systems and power industry, as well as the economy and rational use of energy resources, providing humanity with energy now and in the foreseeable future.

Proteome-wide Subcellular Topologies of E. coli Polypeptides Database (STEPdb)*

PubMed Central

Orfanoudaki, Georgia; Economou, Anastassios

2014-01-01

Cell compartmentalization serves both the isolation and the specialization of cell functions. After synthesis in the cytoplasm, over a third of all proteins are targeted to other subcellular compartments. Knowing how proteins are distributed within the cell and how they interact is a prerequisite for understanding it as a whole. Surface and secreted proteins are important pathogenicity determinants. Here we present the STEP database (STEPdb) that contains a comprehensive characterization of subcellular localization and topology of the complete proteome of Escherichia coli. Two widely used E. coli proteomes (K-12 and BL21) are presented organized into thirteen subcellular classes. STEPdb exploits the wealth of genetic, proteomic, biochemical, and functional information on protein localization, secretion, and targeting in E. coli, one of the best understood model organisms. Subcellular annotations were derived from a combination of bioinformatics prediction, proteomic, biochemical, functional, topological data and extensive literature re-examination that were refined through manual curation. Strong experimental support for the location of 1553 out of 4303 proteins was based on 426 articles and some experimental indications for another 526. Annotations were provided for another 320 proteins based on firm bioinformatic predictions. STEPdb is the first database that contains an extensive set of peripheral IM proteins (PIM proteins) and includes their graphical visualization into complexes, cellular functions, and interactions. It also summarizes all currently known protein export machineries of E. coli K-12 and pairs them, where available, with the secretory proteins that use them. It catalogs the Sec- and TAT-utilizing secretomes and summarizes their topological features such as signal peptides and transmembrane regions, transmembrane topologies and orientations. It also catalogs physicochemical and structural features that influence topology such as abundance, solubility, disorder, heat resistance, and structural domain families. Finally, STEPdb incorporates prediction tools for topology (TMHMM, SignalP, and Phobius) and disorder (IUPred) and implements the BLAST2STEP that performs protein homology searches against the STEPdb. PMID:25210196

Synthesizing topological structures containing RNA

NASA Astrophysics Data System (ADS)

Liu, Di; Shao, Yaming; Chen, Gang; Tse-Dinh, Yuk-Ching; Piccirilli, Joseph A.; Weizmann, Yossi

2017-03-01

Though knotting and entanglement have been observed in DNA and proteins, their existence in RNA remains an enigma. Synthetic RNA topological structures are significant for understanding the physical and biological properties pertaining to RNA topology, and these properties in turn could facilitate identifying naturally occurring topologically nontrivial RNA molecules. Here we show that topological structures containing single-stranded RNA (ssRNA) free of strong base pairing interactions can be created either by configuring RNA-DNA hybrid four-way junctions or by template-directed synthesis with a single-stranded DNA (ssDNA) topological structure. By using a constructed ssRNA knot as a highly sensitive topological probe, we find that Escherichia coli DNA topoisomerase I has low RNA topoisomerase activity and that the R173A point mutation abolishes the unknotting activity for ssRNA, but not for ssDNA. Furthermore, we discover the topological inhibition of reverse transcription (RT) and obtain different RT-PCR patterns for an ssRNA knot and circle of the same sequence.

Collective relaxation dynamics of small-world networks

NASA Astrophysics Data System (ADS)

Grabow, Carsten; Grosskinsky, Stefan; Kurths, Jürgen; Timme, Marc

2015-05-01

Complex networks exhibit a wide range of collective dynamic phenomena, including synchronization, diffusion, relaxation, and coordination processes. Their asymptotic dynamics is generically characterized by the local Jacobian, graph Laplacian, or a similar linear operator. The structure of networks with regular, small-world, and random connectivities are reasonably well understood, but their collective dynamical properties remain largely unknown. Here we present a two-stage mean-field theory to derive analytic expressions for network spectra. A single formula covers the spectrum from regular via small-world to strongly randomized topologies in Watts-Strogatz networks, explaining the simultaneous dependencies on network size N , average degree k , and topological randomness q . We present simplified analytic predictions for the second-largest and smallest eigenvalue, and numerical checks confirm our theoretical predictions for zero, small, and moderate topological randomness q , including the entire small-world regime. For large q of the order of one, we apply standard random matrix theory, thereby overarching the full range from regular to randomized network topologies. These results may contribute to our analytic and mechanistic understanding of collective relaxation phenomena of network dynamical systems.

Collective relaxation dynamics of small-world networks.

PubMed

Grabow, Carsten; Grosskinsky, Stefan; Kurths, Jürgen; Timme, Marc

2015-05-01

Complex networks exhibit a wide range of collective dynamic phenomena, including synchronization, diffusion, relaxation, and coordination processes. Their asymptotic dynamics is generically characterized by the local Jacobian, graph Laplacian, or a similar linear operator. The structure of networks with regular, small-world, and random connectivities are reasonably well understood, but their collective dynamical properties remain largely unknown. Here we present a two-stage mean-field theory to derive analytic expressions for network spectra. A single formula covers the spectrum from regular via small-world to strongly randomized topologies in Watts-Strogatz networks, explaining the simultaneous dependencies on network size N, average degree k, and topological randomness q. We present simplified analytic predictions for the second-largest and smallest eigenvalue, and numerical checks confirm our theoretical predictions for zero, small, and moderate topological randomness q, including the entire small-world regime. For large q of the order of one, we apply standard random matrix theory, thereby overarching the full range from regular to randomized network topologies. These results may contribute to our analytic and mechanistic understanding of collective relaxation phenomena of network dynamical systems.

Visualizing the activity of Escherichia coli divergent promoters and probing their dependence on superhelical density using dual-colour fluorescent reporter vector

PubMed Central

Masulis, Irina S.; Babaeva, Zaira Sh.; Chernyshov, Sergey V.; Ozoline, Olga N.

2015-01-01

Mosaic pattern of transcription in alternating directions is a common feature of prokaryotic and eukaryotic genomes which rationality and origin remain enigmatic. In Escherichia coli approximately 25% of genes comprise pairs of topologically linked divergently transcribed units. Given that transcriptional complex formation at each promoter in the pair induces topological changes and is itself sensitive to DNA structural perturbations, study of the functional anatomy in such areas requires special approaches. Here we suggested the dual-colour promoter probe vector which may become an ideal tool for divergent transcription profiling. The vector was used to characterize the specific genomic region nearby appY with multiple bidirectional promoters predicted in silico. Only three promoters of this region were shown to be engaged in the transcription initiation resulting in the expression of reporter genes. RNA product transcribed in antisense direction is suggested as a novel RNA. Nalidixin-induced topological modulation differentially affected transcription in sense and antisense directions thus exemplifying anticooperative mode in the response to topological alterations. PMID:26081797

Effect of Topology Structure on the Output Performance of an Automobile Exhaust Thermoelectric Generator

NASA Astrophysics Data System (ADS)

Fang, W.; Quan, S. H.; Xie, C. J.; Ran, B.; Li, X. L.; Wang, L.; Jiao, Y. T.; Xu, T. W.

2017-05-01

The majority of the thermal energy released in an automotive internal combustion cycle is exhausted as waste heat through the tail pipe. This paper describes an automobile exhaust thermoelectric generator (AETEG), designed to recycle automobile waste heat. A model of the output characteristics of each thermoelectric device was established by testing their open circuit voltage and internal resistance, and combining the output characteristics. To better describe the relationship, the physical model was transformed into a topological model. The connection matrix was used to describe the relationship between any two thermoelectric devices in the topological structure. Different topological structures produced different power outputs; their output power was maximised by using an iterative algorithm to optimize the series-parallel electrical topology structure. The experimental results have shown that the output power of the optimal topology structure increases by 18.18% and 29.35% versus that of a pure in-series or parallel topology, respectively, and by 10.08% versus a manually defined structure (based on user experience). The thermoelectric conversion device increased energy efficiency by 40% when compared with a traditional car.

Amorphous topological insulators constructed from random point sets

NASA Astrophysics Data System (ADS)

Mitchell, Noah P.; Nash, Lisa M.; Hexner, Daniel; Turner, Ari M.; Irvine, William T. M.

2018-04-01

The discovery that the band structure of electronic insulators may be topologically non-trivial has revealed distinct phases of electronic matter with novel properties1,2. Recently, mechanical lattices have been found to have similarly rich structure in their phononic excitations3,4, giving rise to protected unidirectional edge modes5-7. In all of these cases, however, as well as in other topological metamaterials3,8, the underlying structure was finely tuned, be it through periodicity, quasi-periodicity or isostaticity. Here we show that amorphous Chern insulators can be readily constructed from arbitrary underlying structures, including hyperuniform, jammed, quasi-crystalline and uniformly random point sets. While our findings apply to mechanical and electronic systems alike, we focus on networks of interacting gyroscopes as a model system. Local decorations control the topology of the vibrational spectrum, endowing amorphous structures with protected edge modes—with a chirality of choice. Using a real-space generalization of the Chern number, we investigate the topology of our structures numerically, analytically and experimentally. The robustness of our approach enables the topological design and self-assembly of non-crystalline topological metamaterials on the micro and macro scale.

Mononuclear nickel (II) and copper (II) coordination complexes supported by bispicen ligand derivatives: Experimental and computational studies

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

Singh, Nirupama; Niklas, Jens; Poluektov, Oleg

2017-01-01

The synthesis, characterization and density functional theory calculations of mononuclear Ni and Cu complexes supported by the N,N’-Dimethyl-N,N’-bis-(pyridine-2-ylmethyl)-1,2-diaminoethane ligand and its derivatives are reported. The complexes were characterized by X-ray crystallography as well as by UV-visible absorption spectroscopy and EPR spectroscopy. The solid state structure of these coordination complexes revealed that the geometry of the complex depended on the identity of the metal center. Solution phase characterization data are in accord with the solid phase structure, indicating minimal structural changes in solution. Optical spectroscopy revealed that all of the complexes exhibit color owing to d-d transition bands in the visiblemore » region. Magnetic parameters obtained from EPR spectroscopy with other structural data suggest that the Ni(II) complexes are in pseudo-octahedral geometry and Cu(II) complexes are in a distorted square pyramidal geometry. In order to understand in detail how ligand sterics and electronics affect complex topology detailed computational studies were performed. The series of complexes reported in this article will add significant value in the field of coordination chemistry as Ni(II) and Cu(II) complexes supported by tetradentate pyridyl based ligands are rather scarce.« less

A multi-element cosmological model with a complex space-time topology

NASA Astrophysics Data System (ADS)

Kardashev, N. S.; Lipatova, L. N.; Novikov, I. D.; Shatskiy, A. A.

2015-02-01

Wormhole models with a complex topology having one entrance and two exits into the same space-time of another universe are considered, as well as models with two entrances from the same space-time and one exit to another universe. These models are used to build a model of a multi-sheeted universe (a multi-element model of the "Multiverse") with a complex topology. Spherical symmetry is assumed in all the models. A Reissner-Norström black-hole model having no singularity beyond the horizon is constructed. The strength of the central singularity of the black hole is analyzed.

Two's company, three (or more) is a simplex : Algebraic-topological tools for understanding higher-order structure in neural data.

PubMed

Giusti, Chad; Ghrist, Robert; Bassett, Danielle S

2016-08-01

The language of graph theory, or network science, has proven to be an exceptional tool for addressing myriad problems in neuroscience. Yet, the use of networks is predicated on a critical simplifying assumption: that the quintessential unit of interest in a brain is a dyad - two nodes (neurons or brain regions) connected by an edge. While rarely mentioned, this fundamental assumption inherently limits the types of neural structure and function that graphs can be used to model. Here, we describe a generalization of graphs that overcomes these limitations, thereby offering a broad range of new possibilities in terms of modeling and measuring neural phenomena. Specifically, we explore the use of simplicial complexes: a structure developed in the field of mathematics known as algebraic topology, of increasing applicability to real data due to a rapidly growing computational toolset. We review the underlying mathematical formalism as well as the budding literature applying simplicial complexes to neural data, from electrophysiological recordings in animal models to hemodynamic fluctuations in humans. Based on the exceptional flexibility of the tools and recent ground-breaking insights into neural function, we posit that this framework has the potential to eclipse graph theory in unraveling the fundamental mysteries of cognition.

Syntheses, structures, photoluminescence of four dicarboxylate-controlled Zn(II) coordination complexes incorporating flexible 1-(4-pyridylmethyl)-benzimidazole ligand

NASA Astrophysics Data System (ADS)

Hao, Hong-Jun; Du, Ming-Yue; Wang, Dan-Feng; Sun, Cheng-Jie; Wang, Zhan-Hui; Huang, Rong-Bin; Zheng, Lan-Sun

2013-09-01

Four Zn(II) coordination complexes, namely {[Zn(pmbm)2(tpa)]·H2O}n (1), {[Zn(pmbm)(phda)]·2(H2O)}n (2), [Zn(pmbm)(aze)]n (3), {[Zn(pmbm)(1,4-ndc)]·2(CH3OH)}n (4) [pmbm = 1-(4-pyridylmethyl)-benzimidazole, H2tpa = terephthalic acid, H2phda = phenylenediacetic acid, H2aze = azelaic acid, 1,4-ndcH2 = 1,4-naphthalenedicarboxylic acid] have been synthesized by solution phase ultrasonic reactions of Zn(AC)2·2H2O with pmbm and various dicarboxylates ligands under the ammoniacal condition. All the complexes have been characterized by elemental analyses, IR spectra and X-ray diffraction. Complexes 1 and 2 exhibit one-dimensional chains structure and complex 3 and 4 are two-dimensional sheets structure with (4,4) topology. Complexes 1-4 spanning from one-dimensional chains to two-dimensional sheets suggest that dicarboxylates play significant roles in the formation of such coordination architectures. The photoluminescences of the complexes were also investigated in the solid state at room temperature.

Computing Tutte polynomials of contact networks in classrooms

NASA Astrophysics Data System (ADS)

Hincapié, Doracelly; Ospina, Juan

2013-05-01

Objective: The topological complexity of contact networks in classrooms and the potential transmission of an infectious disease were analyzed by sex and age. Methods: The Tutte polynomials, some topological properties and the number of spanning trees were used to algebraically compute the topological complexity. Computations were made with the Maple package GraphTheory. Published data of mutually reported social contacts within a classroom taken from primary school, consisting of children in the age ranges of 4-5, 7-8 and 10-11, were used. Results: The algebraic complexity of the Tutte polynomial and the probability of disease transmission increases with age. The contact networks are not bipartite graphs, gender segregation was observed especially in younger children. Conclusion: Tutte polynomials are tools to understand the topology of the contact networks and to derive numerical indexes of such topologies. It is possible to establish relationships between the Tutte polynomial of a given contact network and the potential transmission of an infectious disease within such network

Syntheses, crystal structures, and properties of four complexes based on polycarboxylate and imidazole ligands

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

Qiao, Rui; Chen, Shui-Sheng, E-mail: chenss@fync.edu.cn; Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, Nanjing University, Nanjing 210093

2015-08-15

Four metal–organic coordination polymers [Zn(HL)(H{sub 2}O)]·4H{sub 2}O (1), [Zn(HL)(L{sub 1})]·4H{sub 2}O (2), [Cu(HL)(H{sub 2}O)]·3H{sub 2}O (3) and [Cu(HL)(L{sub 1})]·5H{sub 2}O (4) were synthesized by reactions of the corresponding metal(II) salts with semirigid polycarboxylate ligand (5-((4-carboxypiperidin-1-yl)methyl)isophthalic acid hydrochloride, H{sub 3}L·HCl) or auxiliary ligand (1,4-di(1H-imidazol-4-yl)benzene, L{sub 1}). The structures of the compounds were characterized by elemental analysis, FT-IR spectroscopy and single-crystal X-ray diffraction. The use of auxiliary ligand L{sub 1} has great influence on the structures of two pairs of complexes 1, 2 and 3, 4. Complex 1 is a uninodal 3-connected rare 2-fold interpenetrating ZnSc net with a Point (Schlafli) symbolmore » of (10{sup 3}) while 2 is a one-dimensional (1D) ladder structure. Compound 3 features a two-dimensional (2D) honeycomb network with typical 6{sup 3}-hcb topology, while 4 is 2D network with (4, 4) sql topology based on binuclear Cu{sup II} subunits. The non-covalent bonding interactions such as hydrogen bonds, π···π stacking and C–H···π exist in complexes 1–4, which contributes to stabilize crystal structure and extend the low-dimensional entities into high-dimensional frameworks. And the photoluminescent property of 1 and 2 and gas sorption property of 4 have been investigated. - Graphical abstract: Four new coordination polymers have been obtained and their photoluminescent and gas sorption properties have also been investigated. - Highlights: • Two pairs of Zn{sup II}/ Cu{sup II} compounds have been synthesized. • Auxiliary ligand-controlled assembly of the complexes is reported. • The luminescent properties of complexes 1–2 were investigated. • The gas sorption property of 4 has been investigated.« less

Topology of Document Retrieval Systems.

ERIC Educational Resources Information Center

Everett, Daniel M.; Cater, Steven C.

1992-01-01

Explains the use of a topological structure to examine the closeness between documents in retrieval systems and analyzes the topological structure of a vector-space model, a fuzzy-set model, an extended Boolean model, a probabilistic model, and a TIRS (Topological Information Retrieval System) model. Proofs for the results are appended. (17…

Complete theory of symmetry-based indicators of band topology.

PubMed

Po, Hoi Chun; Vishwanath, Ashvin; Watanabe, Haruki

2017-06-30

The interplay between symmetry and topology leads to a rich variety of electronic topological phases, protecting states such as the topological insulators and Dirac semimetals. Previous results, like the Fu-Kane parity criterion for inversion-symmetric topological insulators, demonstrate that symmetry labels can sometimes unambiguously indicate underlying band topology. Here we develop a systematic approach to expose all such symmetry-based indicators of band topology in all the 230 space groups. This is achieved by first developing an efficient way to represent band structures in terms of elementary basis states, and then isolating the topological ones by removing the subset of atomic insulators, defined by the existence of localized symmetric Wannier functions. Aside from encompassing all earlier results on such indicators, including in particular the notion of filling-enforced quantum band insulators, our theory identifies symmetry settings with previously hidden forms of band topology, and can be applied to the search for topological materials.Understanding the role of topology in determining electronic structure can lead to the discovery, or appreciation, of materials with exotic properties such as protected surface states. Here, the authors present a framework for identifying topologically distinct band-structures for all 3D space groups.

Topology Optimization of Lightweight Lattice Structural Composites Inspired by Cuttlefish Bone

NASA Astrophysics Data System (ADS)

Hu, Zhong; Gadipudi, Varun Kumar; Salem, David R.

2018-03-01

Lattice structural composites are of great interest to various industries where lightweight multifunctionality is important, especially aerospace. However, strong coupling among the composition, microstructure, porous topology, and fabrication of such materials impedes conventional trial-and-error experimental development. In this work, a discontinuous carbon fiber reinforced polymer matrix composite was adopted for structural design. A reliable and robust design approach for developing lightweight multifunctional lattice structural composites was proposed, inspired by biomimetics and based on topology optimization. Three-dimensional periodic lattice blocks were initially designed, inspired by the cuttlefish bone microstructure. The topologies of the three-dimensional periodic blocks were further optimized by computer modeling, and the mechanical properties of the topology optimized lightweight lattice structures were characterized by computer modeling. The lattice structures with optimal performance were identified.

Lessons from making the Structural Classification of Proteins (SCOP) and their implications for protein structure modelling.

PubMed

Andreeva, Antonina

2016-06-15

The Structural Classification of Proteins (SCOP) database has facilitated the development of many tools and algorithms and it has been successfully used in protein structure prediction and large-scale genome annotations. During the development of SCOP, numerous exceptions were found to topological rules, along with complex evolutionary scenarios and peculiarities in proteins including the ability to fold into alternative structures. This article reviews cases of structural variations observed for individual proteins and among groups of homologues, knowledge of which is essential for protein structure modelling. © 2016 The Author(s). published by Portland Press Limited on behalf of the Biochemical Society.

Topology of Innovation Spaces in the Knowledge Networks Emerging through Questions-And-Answers

PubMed Central

Andjelković, Miroslav; Tadić, Bosiljka; Mitrović Dankulov, Marija; Rajković, Milan; Melnik, Roderick

2016-01-01

The communication processes of knowledge creation represent a particular class of human dynamics where the expertise of individuals plays a substantial role, thus offering a unique possibility to study the structure of knowledge networks from online data. Here, we use the empirical evidence from questions-and-answers in mathematics to analyse the emergence of the network of knowledge contents (or tags) as the individual experts use them in the process. After removing extra edges from the network-associated graph, we apply the methods of algebraic topology of graphs to examine the structure of higher-order combinatorial spaces in networks for four consecutive time intervals. We find that the ranking distributions of the suitably scaled topological dimensions of nodes fall into a unique curve for all time intervals and filtering levels, suggesting a robust architecture of knowledge networks. Moreover, these networks preserve the logical structure of knowledge within emergent communities of nodes, labeled according to a standard mathematical classification scheme. Further, we investigate the appearance of new contents over time and their innovative combinations, which expand the knowledge network. In each network, we identify an innovation channel as a subgraph of triangles and larger simplices to which new tags attach. Our results show that the increasing topological complexity of the innovation channels contributes to network’s architecture over different time periods, and is consistent with temporal correlations of the occurrence of new tags. The methodology applies to a wide class of data with the suitable temporal resolution and clearly identified knowledge-content units. PMID:27171149

Universal size properties of a star-ring polymer structure in disordered environments

NASA Astrophysics Data System (ADS)

Haydukivska, K.; Blavatska, V.

2018-03-01

We consider the complex polymer system, consisting of a ring polymer connected to the f1-branched starlike structure, in a good solvent in the presence of structural inhomogeneities. In particular cases f1=1 and f1=2 , such a system restores the synthesized tadpole-shaped polystyrenes [Doi et al., Macromolecules 46, 1075 (2013), 10.1021/ma302511j]. We assume that structural defects are correlated at large distances x according to a power law x-a. Applying the direct polymer renormalization approach, we evaluate the universal size characteristics such as the ratio of the radii of gyration of star-ring and star topologies, and compare the effective sizes of single arms in complex structures and isolated polymers of the same total molecular weight. The nontrivial impact of disorder on these quantities is analyzed.

Atomic scale imaging of competing polar states in a Ruddlesden-Popper layered oxide.

PubMed

Stone, Greg; Ophus, Colin; Birol, Turan; Ciston, Jim; Lee, Che-Hui; Wang, Ke; Fennie, Craig J; Schlom, Darrell G; Alem, Nasim; Gopalan, Venkatraman

2016-08-31

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden-Popper (RP), An+1BnO3n+1, thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Srn+1TinO3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases. We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure.

Atomic scale imaging of competing polar states in a Ruddlesden–Popper layered oxide

PubMed Central

Stone, Greg; Ophus, Colin; Birol, Turan; Ciston, Jim; Lee, Che-Hui; Wang, Ke; Fennie, Craig J.; Schlom, Darrell G.; Alem, Nasim; Gopalan, Venkatraman

2016-01-01

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden–Popper (RP), An+1BnO3n+1, thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Srn+1TinO3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases. We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure. PMID:27578622

Fluctuation Dynamics Analysis of gp120 Envelope Protein Reveals a Topologically Based Communication Network

PubMed Central

Shrivastava, Indira; LaLonde, Judith M.

2012-01-01

HIV infection is initiated by binding of the viral glycoprotein gp120, to the cellular receptor CD4. Upon CD4 binding, gp120 undergoes conformational change, permitting binding to the chemokine receptor. Crystal structures of gp120 ternary complex reveal the CD4 bound conformation of gp120. We report here the application of Gaussian Network Model (GNM) to the crystal structures of gp120 bound to CD4 or CD4 mimic and 17b, to study the collective motions of the gp120 core and determine the communication propensities of the residue network. The GNM fluctuation profiles identify residues in the inner domain and outer domain that may facilitate conformational change or stability, respectively. Communication propensities delineate a residue network that is topologically suited for signal propagation from the Phe43 cavity throughout the gp120 outer domain. . These results provide a new context for interpreting gp120 core envelope structure-function relationships. PMID:20718047

Atomic scale imaging of competing polar states in a Ruddlesden-Popper layered oxide

NASA Astrophysics Data System (ADS)

Stone, Greg; Ophus, Colin; Birol, Turan; Ciston, Jim; Lee, Che-Hui; Wang, Ke; Fennie, Craig J.; Schlom, Darrell G.; Alem, Nasim; Gopalan, Venkatraman

2016-08-01

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden-Popper (RP), An+1BnO3n+1, thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Srn+1TinO3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases. We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure.

Spatial networks

NASA Astrophysics Data System (ADS)

Barthélemy, Marc

2011-02-01

Complex systems are very often organized under the form of networks where nodes and edges are embedded in space. Transportation and mobility networks, Internet, mobile phone networks, power grids, social and contact networks, and neural networks, are all examples where space is relevant and where topology alone does not contain all the information. Characterizing and understanding the structure and the evolution of spatial networks is thus crucial for many different fields, ranging from urbanism to epidemiology. An important consequence of space on networks is that there is a cost associated with the length of edges which in turn has dramatic effects on the topological structure of these networks. We will thoroughly explain the current state of our understanding of how the spatial constraints affect the structure and properties of these networks. We will review the most recent empirical observations and the most important models of spatial networks. We will also discuss various processes which take place on these spatial networks, such as phase transitions, random walks, synchronization, navigation, resilience, and disease spread.

Topological constraints are major determinants of tRNA tertiary structure and dynamics and provide basis for tertiary folding cooperativity

PubMed Central

Mustoe, Anthony M.; Brooks, Charles L.; Al-Hashimi, Hashim M.

2014-01-01

Recent studies have shown that basic steric and connectivity constraints encoded at the secondary structure level are key determinants of 3D structure and dynamics in simple two-way RNA junctions. However, the role of these topological constraints in higher order RNA junctions remains poorly understood. Here, we use a specialized coarse-grained molecular dynamics model to directly probe the thermodynamic contributions of topological constraints in defining the 3D architecture and dynamics of transfer RNA (tRNA). Topological constraints alone restrict tRNA's allowed conformational space by over an order of magnitude and strongly discriminate against formation of non-native tertiary contacts, providing a sequence independent source of folding specificity. Topological constraints also give rise to long-range correlations between the relative orientation of tRNA's helices, which in turn provides a mechanism for encoding thermodynamic cooperativity between distinct tertiary interactions. These aspects of topological constraints make it such that only several tertiary interactions are needed to confine tRNA to its native global structure and specify functionally important 3D dynamics. We further show that topological constraints are conserved across tRNA's different naturally occurring secondary structures. Taken together, our results emphasize the central role of secondary-structure-encoded topological constraints in defining RNA 3D structure, dynamics and folding. PMID:25217593

Performance of children with developmental dyslexia on high and low topological entropy artificial grammar learning task.

PubMed

Katan, Pesia; Kahta, Shani; Sasson, Ayelet; Schiff, Rachel

2017-07-01

Graph complexity as measured by topological entropy has been previously shown to affect performance on artificial grammar learning tasks among typically developing children. The aim of this study was to examine the effect of graph complexity on implicit sequential learning among children with developmental dyslexia. Our goal was to determine whether children's performance depends on the complexity level of the grammar system learned. We conducted two artificial grammar learning experiments that compared performance of children with developmental dyslexia with that of age- and reading level-matched controls. Experiment 1 was a high topological entropy artificial grammar learning task that aimed to establish implicit learning phenomena in children with developmental dyslexia using previously published experimental conditions. Experiment 2 is a lower topological entropy variant of that task. Results indicated that given a high topological entropy grammar system, children with developmental dyslexia who were similar to the reading age-matched control group had substantial difficulty in performing the task as compared to typically developing children, who exhibited intact implicit learning of the grammar. On the other hand, when tested on a lower topological entropy grammar system, all groups performed above chance level, indicating that children with developmental dyslexia were able to identify rules from a given grammar system. The results reinforced the significance of graph complexity when experimenting with artificial grammar learning tasks, particularly with dyslexic participants.

Novel metal(II) coordination polymers based on N,N'-bis-(4-pyridyl)phthalamide as supercapacitor electrode materials in an aqueous electrolyte.

PubMed

Gong, Yun; Li, Jian; Jiang, Peng-Gang; Li, Qing-Fang; Lin, Jian-Hua

2013-02-07

Based on the redox-active L (N,N'-bis-(4-pyridyl)phthalamide) ligand, two porous MOFs formulated as Zn(6)(BPC)(6)(L)(3)·9DMF (H(2)BPC = 4,4'-biphenyldicarboxylic acid) (1) and Cd(2)(TDC)(2)(L)(2)·4H(2)O (H(2)TDC = 2,5-thiophenedicarboxylic acid) (2) were synthesized and structurally characterized by single-crystal X-ray diffractions. Complex 1 features a uninodal 5-connected 3-fold interpenetrated 3D framework with {4(6).6(4)}-bnn hexagonal BN topology. Complex 2 displays a uninodal 6-connected 2-fold interpenetrated 3D framework with {4(12).6(3)}-pcu topology. When complexes 1 and 2 are used as supercapacitor electrode materials, they can provide a large voltage window as high as 2.6 V in an aqueous electrolyte, and their specific capacitances are much more than the value for the bare carbon glassy electrode. It is observed that the more the current density, the less the specific capacitance for the two kinds of supercapacitor electrode materials. The two complexes show different thermal stabilities, UV absorption and photoluminescence properties.

Phase transitions in Pareto optimal complex networks

NASA Astrophysics Data System (ADS)

Seoane, Luís F.; Solé, Ricard

2015-09-01

The organization of interactions in complex systems can be described by networks connecting different units. These graphs are useful representations of the local and global complexity of the underlying systems. The origin of their topological structure can be diverse, resulting from different mechanisms including multiplicative processes and optimization. In spatial networks or in graphs where cost constraints are at work, as it occurs in a plethora of situations from power grids to the wiring of neurons in the brain, optimization plays an important part in shaping their organization. In this paper we study network designs resulting from a Pareto optimization process, where different simultaneous constraints are the targets of selection. We analyze three variations on a problem, finding phase transitions of different kinds. Distinct phases are associated with different arrangements of the connections, but the need of drastic topological changes does not determine the presence or the nature of the phase transitions encountered. Instead, the functions under optimization do play a determinant role. This reinforces the view that phase transitions do not arise from intrinsic properties of a system alone, but from the interplay of that system with its external constraints.

Pathways towards instability in financial networks

NASA Astrophysics Data System (ADS)

Bardoscia, Marco; Battiston, Stefano; Caccioli, Fabio; Caldarelli, Guido

2017-02-01

Following the financial crisis of 2007-2008, a deep analogy between the origins of instability in financial systems and complex ecosystems has been pointed out: in both cases, topological features of network structures influence how easily distress can spread within the system. However, in financial network models, the details of how financial institutions interact typically play a decisive role, and a general understanding of precisely how network topology creates instability remains lacking. Here we show how processes that are widely believed to stabilize the financial system, that is, market integration and diversification, can actually drive it towards instability, as they contribute to create cyclical structures which tend to amplify financial distress, thereby undermining systemic stability and making large crises more likely. This result holds irrespective of the details of how institutions interact, showing that policy-relevant analysis of the factors affecting financial stability can be carried out while abstracting away from such details.

Pathways towards instability in financial networks

PubMed Central

Bardoscia, Marco; Battiston, Stefano; Caccioli, Fabio; Caldarelli, Guido

2017-01-01

Following the financial crisis of 2007–2008, a deep analogy between the origins of instability in financial systems and complex ecosystems has been pointed out: in both cases, topological features of network structures influence how easily distress can spread within the system. However, in financial network models, the details of how financial institutions interact typically play a decisive role, and a general understanding of precisely how network topology creates instability remains lacking. Here we show how processes that are widely believed to stabilize the financial system, that is, market integration and diversification, can actually drive it towards instability, as they contribute to create cyclical structures which tend to amplify financial distress, thereby undermining systemic stability and making large crises more likely. This result holds irrespective of the details of how institutions interact, showing that policy-relevant analysis of the factors affecting financial stability can be carried out while abstracting away from such details. PMID:28221338

Ligand Shaping in Induced Fit Docking of MraY Inhibitors. Polynomial Discriminant and Laplacian Operator as Biological Activity Descriptors.

PubMed

Lungu, Claudiu N; Diudea, Mircea V; Putz, Mihai V

2017-06-27

Docking-i.e., interaction of a small molecule (ligand) with a proteic structure (receptor)-represents the ground of drug action mechanism of the vast majority of bioactive chemicals. Ligand and receptor accommodate their geometry and energy, within this interaction, in the benefit of receptor-ligand complex. In an induced fit docking, the structure of ligand is most susceptible to changes in topology and energy, comparative to the receptor. These changes can be described by manifold hypersurfaces, in terms of polynomial discriminant and Laplacian operator. Such topological surfaces were represented for each MraY (phospho-MurNAc-pentapeptide translocase) inhibitor, studied before and after docking with MraY. Binding affinities of all ligands were calculated by this procedure. For each ligand, Laplacian and polynomial discriminant were correlated with the ligand minimum inhibitory concentration (MIC) retrieved from literature. It was observed that MIC is correlated with Laplacian and polynomial discriminant.

The effect of the neural activity on topological properties of growing neural networks.

PubMed

Gafarov, F M; Gafarova, V R

2016-09-01

The connectivity structure in cortical networks defines how information is transmitted and processed, and it is a source of the complex spatiotemporal patterns of network's development, and the process of creation and deletion of connections is continuous in the whole life of the organism. In this paper, we study how neural activity influences the growth process in neural networks. By using a two-dimensional activity-dependent growth model we demonstrated the neural network growth process from disconnected neurons to fully connected networks. For making quantitative investigation of the network's activity influence on its topological properties we compared it with the random growth network not depending on network's activity. By using the random graphs theory methods for the analysis of the network's connections structure it is shown that the growth in neural networks results in the formation of a well-known "small-world" network.

Pathways towards instability in financial networks.

PubMed

Bardoscia, Marco; Battiston, Stefano; Caccioli, Fabio; Caldarelli, Guido

2017-02-21

Following the financial crisis of 2007-2008, a deep analogy between the origins of instability in financial systems and complex ecosystems has been pointed out: in both cases, topological features of network structures influence how easily distress can spread within the system. However, in financial network models, the details of how financial institutions interact typically play a decisive role, and a general understanding of precisely how network topology creates instability remains lacking. Here we show how processes that are widely believed to stabilize the financial system, that is, market integration and diversification, can actually drive it towards instability, as they contribute to create cyclical structures which tend to amplify financial distress, thereby undermining systemic stability and making large crises more likely. This result holds irrespective of the details of how institutions interact, showing that policy-relevant analysis of the factors affecting financial stability can be carried out while abstracting away from such details.

The Role of Magnetic Reconnection in Solar Activity

NASA Technical Reports Server (NTRS)

Antiochos, Spiro; DeVore, C. R.

2008-01-01

The central challenge in solar/heliospheric physics is to understand how the emergence and transport of magnetic flux at the photosphere drives the structure and dynamics that we observe in the corona and heliosphere. This presentation focuses on the role of magnetic reconnection in determining solar/heliospheric activity. We demonstrate that two generic properties of the photospheric magnetic and velocity fields are responsible for the ubiquitous reconnection in the corona. First, the photospheric velocities are complex, which leads to the injection of energy and helicity into the coronal magnetic fields and to the efficient, formation of small-scale structure. Second, the flux distribution at the photosphere is multi-polar, which implies that topological discontinuities and, consequently, current sheets, must be present in the coronal magnetic field. We: present numerical simulations showing that photospherically-driven reconnection is responsible for the heating and dynamics of coronal plasma, and for the topology of the coronal/heliospheric magnetic field.

Estimating topological properties of weighted networks from limited information

NASA Astrophysics Data System (ADS)

Gabrielli, Andrea; Cimini, Giulio; Garlaschelli, Diego; Squartini, Angelo

A typical problem met when studying complex systems is the limited information available on their topology, which hinders our understanding of their structural and dynamical properties. A paramount example is provided by financial networks, whose data are privacy protected. Yet, the estimation of systemic risk strongly depends on the detailed structure of the interbank network. The resulting challenge is that of using aggregate information to statistically reconstruct a network and correctly predict its higher-order properties. Standard approaches either generate unrealistically dense networks, or fail to reproduce the observed topology by assigning homogeneous link weights. Here we develop a reconstruction method, based on statistical mechanics concepts, that exploits the empirical link density in a highly non-trivial way. Technically, our approach consists in the preliminary estimation of node degrees from empirical node strengths and link density, followed by a maximum-entropy inference based on a combination of empirical strengths and estimated degrees. Our method is successfully tested on the international trade network and the interbank money market, and represents a valuable tool for gaining insights on privacy-protected or partially accessible systems. Acknoweledgement to ``Growthcom'' ICT - EC project (Grant No: 611272) and ``Crisislab'' Italian Project.

Unveiling correlations between financial variables and topological metrics of trading networks: Evidence from a stock and its warrant

NASA Astrophysics Data System (ADS)

Li, Ming-Xia; Jiang, Zhi-Qiang; Xie, Wen-Jie; Xiong, Xiong; Zhang, Wei; Zhou, Wei-Xing

2015-02-01

Traders develop and adopt different trading strategies attempting to maximize their profits in financial markets. These trading strategies not only result in specific topological structures in trading networks, which connect the traders with the pairwise buy-sell relationships, but also have potential impacts on market dynamics. Here, we present a detailed analysis on how the market behaviors are correlated with the structures of traders in trading networks based on audit trail data for the Baosteel stock and its warrant at the transaction level from 22 August 2005 to 23 August 2006. In our investigation, we divide each trade day into 48 rolling time windows with a length of 5 min, construct a trading network within each window, and obtain a time series of over 11,600 trading networks. We find that there are strongly simultaneous correlations between the topological metrics (including network centralization, assortative index, and average path length) of trading networks that characterize the patterns of order execution and the financial variables (including return, volatility, intertrade duration, and trading volume) for the stock and its warrant. Our analysis may shed new lights on how the microscopic interactions between elements within complex system affect the system's performance.

3D Complex: A Structural Classification of Protein Complexes

PubMed Central

Levy, Emmanuel D; Pereira-Leal, Jose B; Chothia, Cyrus; Teichmann, Sarah A

2006-01-01

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. PMID:17112313

Harnessing glycomics technologies: integrating structure with function for glycan characterization

PubMed Central

Robinson, Luke N.; Artpradit, Charlermchai; Raman, Rahul; Shriver, Zachary H.; Ruchirawat, Mathuros; Sasisekharan, Ram

2013-01-01

Glycans, or complex carbohydrates, are a ubiquitous class of biological molecules which impinge on a variety of physiological processes ranging from signal transduction to tissue development and microbial pathogenesis. In comparison to DNA and proteins, glycans present unique challenges to the study of their structure and function owing to their complex and heterogeneous structures and the dominant role played by multivalency in their sequence-specific biological interactions. Arising from these challenges, there is a need to integrate information from multiple complementary methods to decode structure-function relationships. Focusing on acidic glycans, we describe here key glycomics technologies for characterizing their structural attributes, including linkage, modifications, and topology, as well as for elucidating their role in biological processes. Two cases studies, one involving sialylated branched glycans and the other sulfated glycosaminoglycans, are used to highlight how integration of orthogonal information from diverse datasets enables rapid convergence of glycan characterization for development of robust structure-function relationships. PMID:22522536

Atomic scale simulations of vapor cooled carbon clusters

NASA Astrophysics Data System (ADS)

Bogana, M. P.; Colombo, L.

2007-03-01

By means of atomistic simulations we observed the formation of many topologically non-equivalent carbon clusters formed by the condensation of liquid droplets, including: (i) standard fullerenes and onion-like structures, (ii) clusters showing extremely complex surfaces with both positive and negative curvatures and (iii) complex endohedral structures. In this work we offer a thorough structural characterization of the above systems, as well as an attempt to correlate the resulting structure to the actual protocol of growth. The IR and Raman responses of some exotic linear carbon structures have been further investigated, finding good agreement with experimental evidence of carbinoid structures in cluster-assembled films. Towards the aim of fully understanding the process of cluster-to-cluster coalescence dynamics, we further simulated an aerosol of amorphous carbon clusters at controlled temperatures. Various annealing temperatures and times have been observed, identifying different pathways for cluster ripening, ranging from simple coalescence to extensive reconstruction.

Sensitivity of directed networks to the addition and pruning of edges and vertices

NASA Astrophysics Data System (ADS)

Goltsev, A. V.; Timár, G.; Mendes, J. F. F.

2017-08-01

Directed networks have various topologically different extensive components, in contrast to a single giant component in undirected networks. We study the sensitivity (response) of the sizes of these extensive components in directed complex networks to the addition and pruning of edges and vertices. We introduce the susceptibility, which quantifies this sensitivity. We show that topologically different parts of a directed network have different sensitivity to the addition and pruning of edges and vertices and, therefore, they are characterized by different susceptibilities. These susceptibilities diverge at the critical point of the directed percolation transition, signaling the appearance (or disappearance) of the giant strongly connected component in the infinite size limit. We demonstrate this behavior in randomly damaged real and synthetic directed complex networks, such as the World Wide Web, Twitter, the Caenorhabditis elegans neural network, directed Erdős-Rényi graphs, and others. We reveal a nonmonotonic dependence of the sensitivity to random pruning of edges or vertices in the case of C. elegans and Twitter that manifests specific structural peculiarities of these networks. We propose the measurements of the susceptibilities during the addition or pruning of edges and vertices as a new method for studying structural peculiarities of directed networks.

Topological properties of flat electroencephalography's state space

NASA Astrophysics Data System (ADS)

Ken, Tan Lit; Ahmad, Tahir bin; Mohd, Mohd Sham bin; Ngien, Su Kong; Suwa, Tohru; Meng, Ong Sie

2016-02-01

Neuroinverse problem are often associated with complex neuronal activity. It involves locating problematic cell which is highly challenging. While epileptic foci localization is possible with the aid of EEG signals, it relies greatly on the ability to extract hidden information or pattern within EEG signals. Flat EEG being an enhancement of EEG is a way of viewing electroencephalograph on the real plane. In the perspective of dynamical systems, Flat EEG is equivalent to epileptic seizure hence, making it a great platform to study epileptic seizure. Throughout the years, various mathematical tools have been applied on Flat EEG to extract hidden information that is hardly noticeable by traditional visual inspection. While these tools have given worthy results, the journey towards understanding seizure process completely is yet to be succeeded. Since the underlying structure of Flat EEG is dynamic and is deemed to contain wealthy information regarding brainstorm, it would certainly be appealing to explore in depth its structures. To better understand the complex seizure process, this paper studies the event of epileptic seizure via Flat EEG in a more general framework by means of topology, particularly, on the state space where the event of Flat EEG lies.

Change in Stripes for Cholesteric Shells via Anchoring in Moderation

NASA Astrophysics Data System (ADS)

Tran, Lisa; Lavrentovich, Maxim O.; Durey, Guillaume; Darmon, Alexandre; Haase, Martin F.; Li, Ningwei; Lee, Daeyeon; Stebe, Kathleen J.; Kamien, Randall D.; Lopez-Leon, Teresa

2017-10-01

Chirality, ubiquitous in complex biological systems, can be controlled and quantified in synthetic materials such as cholesteric liquid crystal (CLC) systems. In this work, we study spherical shells of CLC under weak anchoring conditions. We induce anchoring transitions at the inner and outer boundaries using two independent methods: by changing the surfactant concentration or by raising the temperature close to the clearing point. The shell confinement leads to new states and associated surface structures: a state where large stripes on the shell can be filled with smaller, perpendicular substripes, and a focal conic domain (FCD) state, where thin stripes wrap into at least two, topologically required, double spirals. Focusing on the latter state, we use a Landau-de Gennes model of the CLC to simulate its detailed configurations as a function of anchoring strength. By abruptly changing the topological constraints on the shell, we are able to study the interconversion between director defects and pitch defects, a phenomenon usually restricted by the complexity of the cholesteric phase. This work extends the knowledge of cholesteric patterns, structures that not only have potential for use as intricate, self-assembly blueprints but are also pervasive in biological systems.

Study on Topology Optimization Design, Manufacturability, and Performance Evaluation of Ti-6Al-4V Porous Structures Fabricated by Selective Laser Melting (SLM)

PubMed Central

Xu, Yangli; Zhang, Dongyun; Zhou, Yan; Wang, Weidong; Cao, Xuanyang

2017-01-01

The combination of topology optimization (TOP) and selective laser melting (SLM) provides the possibility of fabricating the complex, lightweight and high performance geometries overcoming the traditional manufacturing “bottleneck”. This paper evaluates the biomechanical properties of porous structures with porosity from 40% to 80% and unit cell size from 2 to 8 mm, which are designed by TOP and manufactured by SLM. During manufacturability exploration, three typical structures including spiral structure, arched bridge structure and structures with thin walls and small holes are abstracted and investigated, analyzing their manufacturing limits and forming reason. The property tests show that dynamic elastic modulus and compressive strength of porous structures decreases with increases of porosity (constant unit cell size) or unit cell size (constant porosity). Based on the Gibson-Ashby model, three failure models are proposed to describe their compressive behavior, and the structural parameter λ is used to evaluate the stability of the porous structure. Finally, a numerical model for the correlation between porous structural parameters (unit cell size and porosity) and elastic modulus is established, which provides a theoretical reference for matching the elastic modulus of human bones from different age, gender and skeletal sites during innovative medical implant design and manufacturing. PMID:28880229

Study on Topology Optimization Design, Manufacturability, and Performance Evaluation of Ti-6Al-4V Porous Structures Fabricated by Selective Laser Melting (SLM).

PubMed

Xu, Yangli; Zhang, Dongyun; Zhou, Yan; Wang, Weidong; Cao, Xuanyang

2017-09-07

The combination of topology optimization (TOP) and selective laser melting (SLM) provides the possibility of fabricating the complex, lightweight and high performance geometries overcoming the traditional manufacturing "bottleneck". This paper evaluates the biomechanical properties of porous structures with porosity from 40% to 80% and unit cell size from 2 to 8 mm, which are designed by TOP and manufactured by SLM. During manufacturability exploration, three typical structures including spiral structure, arched bridge structure and structures with thin walls and small holes are abstracted and investigated, analyzing their manufacturing limits and forming reason. The property tests show that dynamic elastic modulus and compressive strength of porous structures decreases with increases of porosity (constant unit cell size) or unit cell size (constant porosity). Based on the Gibson-Ashby model, three failure models are proposed to describe their compressive behavior, and the structural parameter λ is used to evaluate the stability of the porous structure. Finally, a numerical model for the correlation between porous structural parameters (unit cell size and porosity) and elastic modulus is established, which provides a theoretical reference for matching the elastic modulus of human bones from different age, gender and skeletal sites during innovative medical implant design and manufacturing.

Investigation of the Dynamics of Coherent Structure, BBF, and Intermittent Turbulence in Earth's Magnetotail: A Study of Complexity in Nonlinear Space Plasmas

NASA Technical Reports Server (NTRS)

Chang, Tom

2005-01-01

We have achieved all the goals stated in our grant proposal. Specifically, these include: 1. The understanding of the complexity induced nonlinear spatiotemporal coherent structures and the coexisting propagating modes. 2. The understanding of the intermittent turbulence and energization process of the observed Bursty Bulk Flows (BBF's) in the Earth s magnetotail. 3. The development of "anisotropic three-dimensional complexity" in the plasma sheet due to localized merging and interactions of the magnetic coherent structures. 4. The study of fluctuation-induced nonlinear instabilities and their role in the reconfiguration of magnetic topologies in the magnetotail based on the concepts of the dynamic renormalization group. 5. The acceleration of ions due to the intermittent turbulence of propagating and nonpropagating fluctuations. In the following, we include lists of our published papers, invited talks, and professional activities. A detailed description of our accomplished research results is given..

Structure constrained by metadata in networks of chess players.

PubMed

Almeira, Nahuel; Schaigorodsky, Ana L; Perotti, Juan I; Billoni, Orlando V

2017-11-09

Chess is an emblematic sport that stands out because of its age, popularity and complexity. It has served to study human behavior from the perspective of a wide number of disciplines, from cognitive skills such as memory and learning, to aspects like innovation and decision-making. Given that an extensive documentation of chess games played throughout history is available, it is possible to perform detailed and statistically significant studies about this sport. Here we use one of the most extensive chess databases in the world to construct two networks of chess players. One of the networks includes games that were played over-the-board and the other contains games played on the Internet. We study the main topological characteristics of the networks, such as degree distribution and correlations, transitivity and community structure. We complement the structural analysis by incorporating players' level of play as node metadata. Although both networks are topologically different, we show that in both cases players gather in communities according to their expertise and that an emergent rich-club structure, composed by the top-rated players, is also present.

Multiple topological electronic phases in superconductor MoC

NASA Astrophysics Data System (ADS)

Huang, Angus; Smith, Adam D.; Schwinn, Madison; Lu, Qiangsheng; Chang, Tay-Rong; Xie, Weiwei; Jeng, Horng-Tay; Bian, Guang

2018-05-01

The search for a superconductor with non-s -wave pairing is important not only for understanding unconventional mechanisms of superconductivity but also for finding new types of quasiparticles such as Majorana bound states. Materials with both topological band structure and superconductivity are promising candidates as p +i p superconducting states can be generated through pairing the spin-polarized topological surface states. In this work, the electronic and phonon properties of the superconductor molybdenum carbide (MoC) are studied with first-principles methods. Our calculations show that nontrivial band topology and s -wave Bardeen-Cooper-Schrieffer superconductivity coexist in two structural phases of MoC, namely the cubic α and hexagonal γ phases. The α phase is a strong topological insulator and the γ phase is a topological nodal-line semimetal with drumhead surface states. In addition, hole doping can stabilize the crystal structure of the α phase and elevate the transition temperature in the γ phase. Therefore, MoC in different structural forms can be a practical material platform for studying topological superconductivity.

Probing topological protection using a designer surface plasmon structure

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

Gao, Fei; Gao, Zhen; Shi, Xihang

Topological photonic states, inspired by robust chiral edge states in topological insulators, have recently been demonstrated in a few photonic systems, including an array of coupled on-chip ring resonators at communication wavelengths. However, the intrinsic difference between electrons and photons determines that the 'topological protection' in time-reversal-invariant photonic systems does not share the same robustness as its counterpart in electronic topological insulators. Here in a designer surface plasmon platform consisting of tunable metallic sub-wavelength structures, we construct photonic topological edge states and probe their robustness against a variety of defect classes, including some common time-reversal-invariant photonic defects that can breakmore » the topological protection, but do not exist in electronic topological insulators. Furthermore, this is also an experimental realization of anomalous Floquet topological edge states, whose topological phase cannot be predicted by the usual Chern number topological invariants.« less

Probing topological protection using a designer surface plasmon structure

DOE PAGES

Gao, Fei; Gao, Zhen; Shi, Xihang; ...

2016-05-20

Topological photonic states, inspired by robust chiral edge states in topological insulators, have recently been demonstrated in a few photonic systems, including an array of coupled on-chip ring resonators at communication wavelengths. However, the intrinsic difference between electrons and photons determines that the 'topological protection' in time-reversal-invariant photonic systems does not share the same robustness as its counterpart in electronic topological insulators. Here in a designer surface plasmon platform consisting of tunable metallic sub-wavelength structures, we construct photonic topological edge states and probe their robustness against a variety of defect classes, including some common time-reversal-invariant photonic defects that can breakmore » the topological protection, but do not exist in electronic topological insulators. Furthermore, this is also an experimental realization of anomalous Floquet topological edge states, whose topological phase cannot be predicted by the usual Chern number topological invariants.« less

Properties of a memory network in psychology

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

Wedemann, Roseli S.; Donangelo, Raul; Carvalho, Luis A. V. de

We have previously described neurotic psychopathology and psychoanalytic working-through by an associative memory mechanism, based on a neural network model, where memory was modelled by a Boltzmann machine (BM). Since brain neural topology is selectively structured, we simulated known microscopic mechanisms that control synaptic properties, showing that the network self-organizes to a hierarchical, clustered structure. Here, we show some statistical mechanical properties of the complex networks which result from this self-organization. They indicate that a generalization of the BM may be necessary to model memory.

Properties of a memory network in psychology

NASA Astrophysics Data System (ADS)

Wedemann, Roseli S.; Donangelo, Raul; de Carvalho, Luís A. V.

2007-12-01

We have previously described neurotic psychopathology and psychoanalytic working-through by an associative memory mechanism, based on a neural network model, where memory was modelled by a Boltzmann machine (BM). Since brain neural topology is selectively structured, we simulated known microscopic mechanisms that control synaptic properties, showing that the network self-organizes to a hierarchical, clustered structure. Here, we show some statistical mechanical properties of the complex networks which result from this self-organization. They indicate that a generalization of the BM may be necessary to model memory.

Metal–organic coordination architectures of tetrazole heterocycle ligands bearing acetate groups: Synthesis, characterization and magnetic properties

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

Hu, Bo-Wen, E-mail: bowenhu@hit.edu.cn; Zheng, Xiang-Yu; Ding, Cheng

2015-12-15

Two new coordination complexes with tetrazole heterocycle ligands bearing acetate groups, [Co(L){sub 2}]{sub n} (1) and [Co{sub 3}(L){sub 4}(N{sub 3}){sub 2}·2MeOH]{sub n} (2) (L=tetrazole-1-acetate) have been synthesized and structurally characterized. Single crystal structure analysis shows that the cobalt-complex 1 has the 3D 3,6-connected (4{sup 2}.6){sub 2}(4{sup 4}.6{sup 2}.8{sup 8}.10)-ant topology. By introducing azide in this system, complex 2 forms the 2D network containing the [Co{sub 3}] units. And the magnetic properties of 1 and 2 have been studied. - Graphical abstract: The synthesis, crystal structure, and magnetic properties of the new coordination complexes with tetrazole heterocycle ligands bearing acetate groupsmore » are reported. - Highlights: • Two novel Cobalt(II) complexes with tetrazole acetate ligands were synthesized. • The magnetic properties of two complexes were studied. • Azide as co-ligand resulted in different structures and magnetic properties. • The new coordination mode of tetrazole acetate ligand was obtained.« less

The first 3-D LaIII-SrII heterometallic complex: Synthesis, structure and luminescent properties

NASA Astrophysics Data System (ADS)

Hong, Zhiwei; Ran, Jingwen; Li, Tao; Chen, Yanmei

2016-10-01

The first 3-D LaIII-SrII heterometallic complex, namely [La2Sr(pda)4(H2O)4]n·6nH2O (1, H2pda = pyridine-2,6-dicarboxylic acid), has been successfully synthesized under solvothermal conditions. Single crystal X-ray diffraction analysis reveals that complex 1 features a 3-D porous framework and displays a new topology. The crystal structure can be simplified to a 4,6-connected 3-D network with Schläfli symbol of {34·42·88·9}2{34·42}. The crystals also have been characterized by X-ray powder diffraction, elemental analysis, thermal analysis, and IR spectroscopy. The infrared spectral analysis indicates that complex 1 is a carboxylate coordinated compound, several water molecules exist in the compound. The thermal study shows that there are ten water molecules in the crystal structure. The luminescent property has also been investigated. It shows a blue-purple fluorescence emission.

Evolution of the social network of scientific collaborations

NASA Astrophysics Data System (ADS)

Barabási, A. L.; Jeong, H.; Néda, Z.; Ravasz, E.; Schubert, A.; Vicsek, T.

2002-08-01

The co-authorship network of scientists represents a prototype of complex evolving networks. In addition, it offers one of the most extensive database to date on social networks. By mapping the electronic database containing all relevant journals in mathematics and neuro-science for an 8-year period (1991-98), we infer the dynamic and the structural mechanisms that govern the evolution and topology of this complex system. Three complementary approaches allow us to obtain a detailed characterization. First, empirical measurements allow us to uncover the topological measures that characterize the network at a given moment, as well as the time evolution of these quantities. The results indicate that the network is scale-free, and that the network evolution is governed by preferential attachment, affecting both internal and external links. However, in contrast with most model predictions the average degree increases in time, and the node separation decreases. Second, we propose a simple model that captures the network's time evolution. In some limits the model can be solved analytically, predicting a two-regime scaling in agreement with the measurements. Third, numerical simulations are used to uncover the behavior of quantities that could not be predicted analytically. The combined numerical and analytical results underline the important role internal links play in determining the observed scaling behavior and network topology. The results and methodologies developed in the context of the co-authorship network could be useful for a systematic study of other complex evolving networks as well, such as the world wide web, Internet, or other social networks.

Topological analysis of void space in phosphate frameworks: Assessing storage properties for the environmentally important guest molecules and ions: CO 2, H 2O, UO 2, PuO 2, U, Pu, Sr 2+, Cs +, CH 4, and H 2

DOE PAGES

Cramer, Alisha J.; Cole, Jacqueline M.

2016-06-27

The entrapment of environmentally important materials to enable containment of polluting wastes from industry or energy production, storage of alternative fuels, or water sanitation, is of vital and immediate importance. Many of these materials are small molecules or ions that can be encapsulated via their adsorption into framework structures to create a host-guest complex. This is an ever-growing field of study and, as such, the search for more suitable porous materials for environmental applications is fundamental to progress. However, many industrial areas that require the use of adsorbents are fraught with practical challenges such as high temperatures, rapid gas expansion,more » radioactivity, or repetitive gas cycling, that the host material must withstand. Inorganic phosphates have a proven history of rigid structures, thermal stability, and are suspected to possess good resistance to radiation over geologic time scales. Furthermore, various experimental studies have established their ability to adsorb small molecules, such as water. In light of this, all known crystal structures of phosphate frameworks with meta- (P 3O 9) or ultra- (P 5O 14) stoichiometries are combined in a data-mining survey together with all theoretically possible structures of Ln aP bO c (where a, b, c are any integer, and Ln = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, or Tm) that are statistically likely to form. Topological patterns within these framework structures are used to assess their suitability for hosting a variety of small guest molecules or ions that are important for environmental applications: CO 2, H 2O, UO 2, PuO 2, U, Pu, Sr 2+, Cs +, CH 4 and H 2. A range of viable phosphate-based host-guest complexes are identified from this data-mining and pattern-based structural analysis. Moreover, distinct topological preferences for hosting such guests are found, and metaphosphate stoichiometries are generally preferred over ultraphosphate configurations.« less

Exploring the topological sources of robustness against invasion in biological and technological networks.

PubMed

Alcalde Cuesta, Fernando; González Sequeiros, Pablo; Lozano Rojo, Álvaro

2016-02-10

For a network, the accomplishment of its functions despite perturbations is called robustness. Although this property has been extensively studied, in most cases, the network is modified by removing nodes. In our approach, it is no longer perturbed by site percolation, but evolves after site invasion. The process transforming resident/healthy nodes into invader/mutant/diseased nodes is described by the Moran model. We explore the sources of robustness (or its counterpart, the propensity to spread favourable innovations) of the US high-voltage power grid network, the Internet2 academic network, and the C. elegans connectome. We compare them to three modular and non-modular benchmark networks, and samples of one thousand random networks with the same degree distribution. It is found that, contrary to what happens with networks of small order, fixation probability and robustness are poorly correlated with most of standard statistics, but they depend strongly on the degree distribution. While community detection techniques are able to detect the existence of a central core in Internet2, they are not effective in detecting hierarchical structures whose topological complexity arises from the repetition of a few rules. Box counting dimension and Rent's rule are applied to show a subtle trade-off between topological and wiring complexity.

Exploring the topological sources of robustness against invasion in biological and technological networks

PubMed Central

Alcalde Cuesta, Fernando; González Sequeiros, Pablo; Lozano Rojo, Álvaro

2016-01-01

For a network, the accomplishment of its functions despite perturbations is called robustness. Although this property has been extensively studied, in most cases, the network is modified by removing nodes. In our approach, it is no longer perturbed by site percolation, but evolves after site invasion. The process transforming resident/healthy nodes into invader/mutant/diseased nodes is described by the Moran model. We explore the sources of robustness (or its counterpart, the propensity to spread favourable innovations) of the US high-voltage power grid network, the Internet2 academic network, and the C. elegans connectome. We compare them to three modular and non-modular benchmark networks, and samples of one thousand random networks with the same degree distribution. It is found that, contrary to what happens with networks of small order, fixation probability and robustness are poorly correlated with most of standard statistics, but they depend strongly on the degree distribution. While community detection techniques are able to detect the existence of a central core in Internet2, they are not effective in detecting hierarchical structures whose topological complexity arises from the repetition of a few rules. Box counting dimension and Rent’s rule are applied to show a subtle trade-off between topological and wiring complexity. PMID:26861189

Lassoing saddle splay and the geometrical control of topological defects

PubMed Central

Tran, Lisa; Lavrentovich, Maxim O.; Beller, Daniel A.; Li, Ningwei; Stebe, Kathleen J.; Kamien, Randall D.

2016-01-01

Systems with holes, such as colloidal handlebodies and toroidal droplets, have been studied in the nematic liquid crystal (NLC) 4-cyano-4′-pentylbiphenyl (5CB): Both point and ring topological defects can occur within each hole and around the system while conserving the system’s overall topological charge. However, what has not been fully appreciated is the ability to manipulate the hole geometry with homeotropic (perpendicular) anchoring conditions to induce complex, saddle-like deformations. We exploit this by creating an array of holes suspended in an NLC cell with oriented planar (parallel) anchoring at the cell boundaries. We study both 5CB and a binary mixture of bicyclohexane derivatives (CCN-47 and CCN-55). Through simulations and experiments, we study how the bulk saddle deformations of each hole interact to create defect structures, including an array of disclination lines, reminiscent of those found in liquid-crystal blue phases. The line locations are tunable via the NLC elastic constants, the cell geometry, and the size and spacing of holes in the array. This research lays the groundwork for the control of complex elastic deformations of varying length scales via geometrical cues in materials that are renowned in the display industry for their stability and easy manipulability. PMID:27222582

Structure and topology of three-dimensional hydrocarbon polymers.

PubMed

Kondrin, Mikhail V; Lebed, Yulia B; Brazhkin, Vadim V

2016-08-01

A new family of three-dimensional hydrocarbon polymers which are more energetically favorable than benzene is proposed. Although structurally these polymers are closely related to well known diamond and lonsdaleite carbon structures, using topological arguments we demonstrate that they have no known structural analogs. Topological considerations also give some indication of possible methods of synthesis. Taking into account their exceptional optical, structural and mechanical properties these polymers might have interesting applications.

Evolution of complex dynamics

NASA Astrophysics Data System (ADS)

Wilds, Roy; Kauffman, Stuart A.; Glass, Leon

2008-09-01

We study the evolution of complex dynamics in a model of a genetic regulatory network. The fitness is associated with the topological entropy in a class of piecewise linear equations, and the mutations are associated with changes in the logical structure of the network. We compare hill climbing evolution, in which only mutations that increase the fitness are allowed, with neutral evolution, in which mutations that leave the fitness unchanged are allowed. The simple structure of the fitness landscape enables us to estimate analytically the rates of hill climbing and neutral evolution. In this model, allowing neutral mutations accelerates the rate of evolutionary advancement for low mutation frequencies. These results are applicable to evolution in natural and technological systems.

Effects of topology on the adsorption of singly tethered ring polymers to attractive surfaces.

PubMed

Li, Bing; Sun, Zhao-Yan; An, Li-Jia

2015-07-14

We investigate the effect of topology on the equilibrium behavior of singly tethered ring polymers adsorbed on an attractive surface. We focus on the change of square radius of gyration Rg(2), the perpendicular component Rg⊥(2) and the parallel component Rg‖(2) to the adsorbing surface, the mean contacting number of monomers with the surface , and the monomer distribution along z-direction during transition from desorption to adsorption. We find that both of the critical point of adsorption εc and the crossover exponent ϕ depend on the knot type when the chain length of ring ranges from 48 to 400. The behaviors of Rg(2), Rg⊥(2), and Rg‖(2) are found to be dependent on the topology and the monomer-surface attractive strength. At weak adsorption, the polymer chains with more complex topology are more adsorbable than those with simple topology. However, at strong adsorption, the polymer chains with complex topology are less adsorbable. By analyzing the distribution of monomer along z-direction, we give a possible mechanism for the effect of topology on the adsorption behavior.

Chemical graphs, molecular matrices and topological indices in chemoinformatics and quantitative structure-activity relationships.

PubMed

Ivanciuc, Ovidiu

2013-06-01

Chemical and molecular graphs have fundamental applications in chemoinformatics, quantitative structureproperty relationships (QSPR), quantitative structure-activity relationships (QSAR), virtual screening of chemical libraries, and computational drug design. Chemoinformatics applications of graphs include chemical structure representation and coding, database search and retrieval, and physicochemical property prediction. QSPR, QSAR and virtual screening are based on the structure-property principle, which states that the physicochemical and biological properties of chemical compounds can be predicted from their chemical structure. Such structure-property correlations are usually developed from topological indices and fingerprints computed from the molecular graph and from molecular descriptors computed from the three-dimensional chemical structure. We present here a selection of the most important graph descriptors and topological indices, including molecular matrices, graph spectra, spectral moments, graph polynomials, and vertex topological indices. These graph descriptors are used to define several topological indices based on molecular connectivity, graph distance, reciprocal distance, distance-degree, distance-valency, spectra, polynomials, and information theory concepts. The molecular descriptors and topological indices can be developed with a more general approach, based on molecular graph operators, which define a family of graph indices related by a common formula. Graph descriptors and topological indices for molecules containing heteroatoms and multiple bonds are computed with weighting schemes based on atomic properties, such as the atomic number, covalent radius, or electronegativity. The correlation in QSPR and QSAR models can be improved by optimizing some parameters in the formula of topological indices, as demonstrated for structural descriptors based on atomic connectivity and graph distance.

Object-oriented Persistent Homology

PubMed Central

Wang, Bao; Wei, Guo-Wei

2015-01-01

Persistent homology provides a new approach for the topological simplification of big data via measuring the life time of intrinsic topological features in a filtration process and has found its success in scientific and engineering applications. However, such a success is essentially limited to qualitative data classification and analysis. Indeed, persistent homology has rarely been employed for quantitative modeling and prediction. Additionally, the present persistent homology is a passive tool, rather than a proactive technique, for classification and analysis. In this work, we outline a general protocol to construct object-oriented persistent homology methods. By means of differential geometry theory of surfaces, we construct an objective functional, namely, a surface free energy defined on the data of interest. The minimization of the objective functional leads to a Laplace-Beltrami operator which generates a multiscale representation of the initial data and offers an objective oriented filtration process. The resulting differential geometry based object-oriented persistent homology is able to preserve desirable geometric features in the evolutionary filtration and enhances the corresponding topological persistence. The cubical complex based homology algorithm is employed in the present work to be compatible with the Cartesian representation of the Laplace-Beltrami flow. The proposed Laplace-Beltrami flow based persistent homology method is extensively validated. The consistence between Laplace-Beltrami flow based filtration and Euclidean distance based filtration is confirmed on the Vietoris-Rips complex for a large amount of numerical tests. The convergence and reliability of the present Laplace-Beltrami flow based cubical complex filtration approach are analyzed over various spatial and temporal mesh sizes. The Laplace-Beltrami flow based persistent homology approach is utilized to study the intrinsic topology of proteins and fullerene molecules. Based on a quantitative model which correlates the topological persistence of fullerene central cavity with the total curvature energy of the fullerene structure, the proposed method is used for the prediction of fullerene isomer stability. The efficiency and robustness of the present method are verified by more than 500 fullerene molecules. It is shown that the proposed persistent homology based quantitative model offers good predictions of total curvature energies for ten types of fullerene isomers. The present work offers the first example to design object-oriented persistent homology to enhance or preserve desirable features in the original data during the filtration process and then automatically detect or extract the corresponding topological traits from the data. PMID:26705370

Dynamical mechanism of atrial fibrillation: A topological approach

NASA Astrophysics Data System (ADS)

Marcotte, Christopher D.; Grigoriev, Roman O.

2017-09-01

While spiral wave breakup has been implicated in the emergence of atrial fibrillation, its role in maintaining this complex type of cardiac arrhythmia is less clear. We used the Karma model of cardiac excitation to investigate the dynamical mechanisms that sustain atrial fibrillation once it has been established. The results of our numerical study show that spatiotemporally chaotic dynamics in this regime can be described as a dynamical equilibrium between topologically distinct types of transitions that increase or decrease the number of wavelets, in general agreement with the multiple wavelets' hypothesis. Surprisingly, we found that the process of continuous excitation waves breaking up into discontinuous pieces plays no role whatsoever in maintaining spatiotemporal complexity. Instead, this complexity is maintained as a dynamical balance between wave coalescence—a unique, previously unidentified, topological process that increases the number of wavelets—and wave collapse—a different topological process that decreases their number.

Bottom-up construction of a superstructure in a porous uranium-organic crystal

NASA Astrophysics Data System (ADS)

Li, Peng; Vermeulen, Nicolaas A.; Malliakas, Christos D.; Gómez-Gualdrón, Diego A.; Howarth, Ashlee J.; Mehdi, B. Layla; Dohnalkova, Alice; Browning, Nigel D.; O'Keeffe, Michael; Farha, Omar K.

2017-05-01

Bottom-up construction of highly intricate structures from simple building blocks remains one of the most difficult challenges in chemistry. We report a structurally complex, mesoporous uranium-based metal-organic framework (MOF) made from simple starting components. The structure comprises 10 uranium nodes and seven tricarboxylate ligands (both crystallographically nonequivalent), resulting in a 173.3-angstrom cubic unit cell enclosing 816 uranium nodes and 816 organic linkers—the largest unit cell found to date for any nonbiological material. The cuboctahedra organize into pentagonal and hexagonal prismatic secondary structures, which then form tetrahedral and diamond quaternary topologies with unprecedented complexity. This packing results in the formation of colossal icosidodecahedral and rectified hexakaidecahedral cavities with internal diameters of 5.0 nanometers and 6.2 nanometers, respectively—ultimately giving rise to the lowest-density MOF reported to date.

Offdiagonal complexity: A computationally quick complexity measure for graphs and networks

NASA Astrophysics Data System (ADS)

Claussen, Jens Christian

2007-02-01

A vast variety of biological, social, and economical networks shows topologies drastically differing from random graphs; yet the quantitative characterization remains unsatisfactory from a conceptual point of view. Motivated from the discussion of small scale-free networks, a biased link distribution entropy is defined, which takes an extremum for a power-law distribution. This approach is extended to the node-node link cross-distribution, whose nondiagonal elements characterize the graph structure beyond link distribution, cluster coefficient and average path length. From here a simple (and computationally cheap) complexity measure can be defined. This offdiagonal complexity (OdC) is proposed as a novel measure to characterize the complexity of an undirected graph, or network. While both for regular lattices and fully connected networks OdC is zero, it takes a moderately low value for a random graph and shows high values for apparently complex structures as scale-free networks and hierarchical trees. The OdC approach is applied to the Helicobacter pylori protein interaction network and randomly rewired surrogates.

Spin-polarized surface resonances accompanying topological surface state formation

PubMed Central

Jozwiak, Chris; Sobota, Jonathan A.; Gotlieb, Kenneth; Kemper, Alexander F.; Rotundu, Costel R.; Birgeneau, Robert J.; Hussain, Zahid; Lee, Dung-Hai; Shen, Zhi-Xun; Lanzara, Alessandra

2016-01-01

Topological insulators host spin-polarized surface states born out of the energetic inversion of bulk bands driven by the spin-orbit interaction. Here we discover previously unidentified consequences of band-inversion on the surface electronic structure of the topological insulator Bi2Se3. By performing simultaneous spin, time, and angle-resolved photoemission spectroscopy, we map the spin-polarized unoccupied electronic structure and identify a surface resonance which is distinct from the topological surface state, yet shares a similar spin-orbital texture with opposite orientation. Its momentum dependence and spin texture imply an intimate connection with the topological surface state. Calculations show these two distinct states can emerge from trivial Rashba-like states that change topology through the spin-orbit-induced band inversion. This work thus provides a compelling view of the coevolution of surface states through a topological phase transition, enabled by the unique capability of directly measuring the spin-polarized unoccupied band structure. PMID:27739428

Origin and Evolution of Magnetic Field in PMS Stars: Influence of Rotation and Structural Changes

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

Emeriau-Viard, Constance; Brun, Allan Sacha, E-mail: constance.emeriau@cea.fr, E-mail: sacha.brun@cea.fr

During stellar evolution, especially in the pre-main-sequence phase, stellar structure and rotation evolve significantly, causing major changes in the dynamics and global flows of the star. We wish to assess the consequences of these changes on stellar dynamo, internal magnetic field topology, and activity level. To do so, we have performed a series of 3D HD and MHD simulations with the ASH code. We choose five different models characterized by the radius of their radiative zone following an evolutionary track computed by a 1D stellar evolution code. These models characterized stellar evolution from 1 to 50 Myr. By introducing amore » seed magnetic field in the fully convective model and spreading its evolved state through all four remaining cases, we observe systematic variations in the dynamical properties and magnetic field amplitude and topology of the models. The five MHD simulations develop a strong dynamo field that can reach an equipartition state between the kinetic and magnetic energies and even superequipartition levels in the faster-rotating cases. We find that the magnetic field amplitude increases as it evolves toward the zero-age main sequence. Moreover, the magnetic field topology becomes more complex, with a decreasing axisymmetric component and a nonaxisymmetric one becoming predominant. The dipolar components decrease as the rotation rate and the size of the radiative core increase. The magnetic fields possess a mixed poloidal-toroidal topology with no obvious dominant component. Moreover, the relaxation of the vestige dynamo magnetic field within the radiative core is found to satisfy MHD stability criteria. Hence, it does not experience a global reconfiguration but slowly relaxes by retaining its mixed stable poloidal-toroidal topology.« less

Ranking Enzyme Structures in the PDB by Bound Ligand Similarity to Biological Substrates.

PubMed

Tyzack, Jonathan D; Fernando, Laurent; Ribeiro, Antonio J M; Borkakoti, Neera; Thornton, Janet M

2018-04-03

There are numerous applications that use the structures of protein-ligand complexes from the PDB, such as 3D pharmacophore identification, virtual screening, and fragment-based drug design. The structures underlying these applications are potentially much more informative if they contain biologically relevant bound ligands, with high similarity to the cognate ligands. We present a study of ligand-enzyme complexes that compares the similarity of bound and cognate ligands, enabling the best matches to be identified. We calculate the molecular similarity scores using a method called PARITY (proportion of atoms residing in identical topology), which can conveniently be combined to give a similarity score for all cognate reactants or products in the reaction. Thus, we generate a rank-ordered list of related PDB structures, according to the biological similarity of the ligands bound in the structures. Copyright © 2018 The Authors. Published by Elsevier Ltd.. All rights reserved.

Entanglement entropy for (3+1)-dimensional topological order with excitations

NASA Astrophysics Data System (ADS)

Wen, Xueda; He, Huan; Tiwari, Apoorv; Zheng, Yunqin; Ye, Peng

2018-02-01

Excitations in (3+1)-dimensional [(3+1)D] topologically ordered phases have very rich structures. (3+1)D topological phases support both pointlike and stringlike excitations, and in particular the loop (closed string) excitations may admit knotted and linked structures. In this work, we ask the following question: How do different types of topological excitations contribute to the entanglement entropy or, alternatively, can we use the entanglement entropy to detect the structure of excitations, and further obtain the information of the underlying topological order? We are mainly interested in (3+1)D topological order that can be realized in Dijkgraaf-Witten (DW) gauge theories, which are labeled by a finite group G and its group 4-cocycle ω ∈H4[G ;U(1 ) ] up to group automorphisms. We find that each topological excitation contributes a universal constant lndi to the entanglement entropy, where di is the quantum dimension that depends on both the structure of the excitation and the data (G ,ω ) . The entanglement entropy of the excitations of the linked/unlinked topology can capture different information of the DW theory (G ,ω ) . In particular, the entanglement entropy introduced by Hopf-link loop excitations can distinguish certain group 4-cocycles ω from the others.

Biogenic manganese oxide nanoparticle formation by a multimeric multicopper oxidase Mnx

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

Romano, Christine A.; Zhou, Mowei; Song, Yang

Bacteria that produce Mn oxides are extraordinarily skilled engineers of nanomaterials that contribute significantly to global biogeochemical cycles. Their enzyme-based reaction mechanisms may be genetically tailored for environmental remediation applications or bioenergy production. However, significant challenges exist for structural characterization of the enzymes responsible for biomineralization. The active Mn oxidase, Mnx, in Bacillus sp. PL-12 is a complex composed of a multicopper oxidase (MCO), MnxG, and two accessory proteins MnxE and MnxF. MnxG shares sequence similarity with other, structurally characterized MCOs. However, MnxE and MnxF have no similarity to any characterized proteins. The ~200 kDa complex has been recalcitrant tomore » crystallization, so its structure is unknown. In this study, native mass spectrometry defines the subunit topology and copper binding of the Mnx complex, while high resolution electron microscopy visualizes the protein and nascent Mn oxide minerals. These data provide critical structural information for conceptualizing how Mnx produces nanoparticulate Mn oxides.« less

Realization of space-time inversion-invariant topological semimetal-bands in superconducting quantum circuits.

NASA Astrophysics Data System (ADS)

Yu, Y.; Tan, X.; Liu, Q.; Xue, G.; Yu, H.; Zhao, Y.; Wang, Z.

Topological band theory has attracted much attention since several types of topological metals and semimetals have been explored. These robustness of nodal band structures are symmetry-protected, whose topological features have deepened and widened the understandings of condensed matter physics. Meanwhile, as artificial quantum systems superconducting circuits possess high controllability, supplying a powerful approach to investigate topological properties of condensed matter systems. We realize a Hamiltonian with space-time (PT) symmetry by mapping momentum space of nodal band structure to parameter space in a superconducting quantum circuit. By measuring energy spectrum of the system, we observe the gapless band structure of topological semimetals, shown as Dirac points in momentum space. The phase transition from topological semimetal to topological insulator can be realized by continuously tuning the parameter in Hamiltonian. We add perturbation to broken time reversal symmetry. As long as the combined PT symmetry is preserved, the Dirac points of the topological semimetal are still observable, suggesting the robustness of the topological protection of the gapless energy band. Our work open a platform to simulate the relation between the symmetry and topological stability in condensed matter systems. Supported by the NKRDP of China (2016YFA0301802) and the GRF of Hong Kong (HKU173051/14P&HKU173055/15P).

Extension of RCC Topological Relations for 3d Complex Objects Components Extracted from 3d LIDAR Point Clouds

NASA Astrophysics Data System (ADS)

Xing, Xu-Feng; Abolfazl Mostafavia, Mir; Wang, Chen

2016-06-01

Topological relations are fundamental for qualitative description, querying and analysis of a 3D scene. Although topological relations for 2D objects have been extensively studied and implemented in GIS applications, their direct extension to 3D is very challenging and they cannot be directly applied to represent relations between components of complex 3D objects represented by 3D B-Rep models in R3. Herein we present an extended Region Connection Calculus (RCC) model to express and formalize topological relations between planar regions for creating 3D model represented by Boundary Representation model in R3. We proposed a new dimension extended 9-Intersection model to represent the basic relations among components of a complex object, including disjoint, meet and intersect. The last element in 3*3 matrix records the details of connection through the common parts of two regions and the intersecting line of two planes. Additionally, this model can deal with the case of planar regions with holes. Finally, the geometric information is transformed into a list of strings consisting of topological relations between two planar regions and detailed connection information. The experiments show that the proposed approach helps to identify topological relations of planar segments of point cloud automatically.

Topological quantization in units of the fine structure constant.

PubMed

Maciejko, Joseph; Qi, Xiao-Liang; Drew, H Dennis; Zhang, Shou-Cheng

2010-10-15

Fundamental topological phenomena in condensed matter physics are associated with a quantized electromagnetic response in units of fundamental constants. Recently, it has been predicted theoretically that the time-reversal invariant topological insulator in three dimensions exhibits a topological magnetoelectric effect quantized in units of the fine structure constant α=e²/ℏc. In this Letter, we propose an optical experiment to directly measure this topological quantization phenomenon, independent of material details. Our proposal also provides a way to measure the half-quantized Hall conductances on the two surfaces of the topological insulator independently of each other.

Magnetic field topology of τ Scorpii. The uniqueness problem of Stokes V ZDI inversions

NASA Astrophysics Data System (ADS)

Kochukhov, O.; Wade, G. A.

2016-02-01

Context. The early B-type star τ Sco exhibits an unusually complex, relatively weak surface magnetic field. Its topology was previously studied with the Zeeman Doppler imaging (ZDI) modelling of high-resolution circular polarisation (Stokes V) observations. Aims: Here we assess the robustness of the Stokes V ZDI reconstruction of the magnetic field geometry of τ Sco and explore the consequences of using different parameterisations of the surface magnetic maps. Methods: This analysis is based on the archival ESPaDOnS high-resolution Stokes V observations and employs an independent ZDI magnetic inversion code. Results: We succeeded in reproducing previously published magnetic field maps of τ Sco using both general harmonic expansion and a direct, pixel-based representation of the magnetic field. These maps suggest that the field topology of τ Sco is comprised of comparable contributions of the poloidal and toroidal magnetic components. At the same time, we also found that available Stokes V observations can be successfully fitted with restricted harmonic expansions, by either neglecting the toroidal field altogether, or linking the radial and horizontal components of the poloidal field as required by the widely used potential field extrapolation technique. These alternative modelling approaches lead to a stronger and topologically more complex surface field structure. The field distributions, which were recovered with different ZDI options, differ significantly and yield indistinguishable Stokes V profiles but different linear polarisation (Stokes Q and U) signatures. Conclusions: Our investigation underscores the well-known problem of non-uniqueness of the Stokes V ZDI inversions. For the magnetic stars with properties similar to τ Sco (relatively complex field, slow rotation) the outcome of magnetic reconstruction strongly depends on the adopted field parameterisation, rendering photospheric magnetic mapping and determination of the extended magnetospheric field topology ambiguous. Stokes Q and U spectropolarimetric observations represent the only way of breaking the degeneracy of surface magnetic field models. Based on observations obtained at the Canada-France-Hawaii Telescope (CFHT) which is operated by the National Research Council of Canada, the Institut National des Sciences de l'Univers of the Centre National de la Recherche Scientifique of France, and the University of Hawaii.

Link prediction based on local weighted paths for complex networks

NASA Astrophysics Data System (ADS)

Yao, Yabing; Zhang, Ruisheng; Yang, Fan; Yuan, Yongna; Hu, Rongjing; Zhao, Zhili

As a significant problem in complex networks, link prediction aims to find the missing and future links between two unconnected nodes by estimating the existence likelihood of potential links. It plays an important role in understanding the evolution mechanism of networks and has broad applications in practice. In order to improve prediction performance, a variety of structural similarity-based methods that rely on different topological features have been put forward. As one topological feature, the path information between node pairs is utilized to calculate the node similarity. However, many path-dependent methods neglect the different contributions of paths for a pair of nodes. In this paper, a local weighted path (LWP) index is proposed to differentiate the contributions between paths. The LWP index considers the effect of the link degrees of intermediate links and the connectivity influence of intermediate nodes on paths to quantify the path weight in the prediction procedure. The experimental results on 12 real-world networks show that the LWP index outperforms other seven prediction baselines.

Topological Origins of the Slow Solar Wind

NASA Technical Reports Server (NTRS)

Antiochos, Spiro

2008-01-01

Although the slow solar wind has been studied for decades with both in situ and remote sensing observations, its origin is still a matter of intense debate. In the standard quasi-steady model, the slow wind is postulated to originate near coronal hole boundaries that define topologically well-behaved separatrices between open and closed field regions. In the interchange model, on the other hand, the slow wind is postulated to originate on open flux that is dynamically diffusing throughout the seemingly closed-field corona. We argue in favor of the quasi-steady scenario and propose that the slow wind is due to two effects: First, the open-closed boundary is highly complex due to the complexity of the photospheric flux distribution. Second, this boundary is continuously driven by the transport of magnetic helicity from the closed field region into the open. The implications of this model for the structure and dynamics of the corona and slow wind are discussed, and observational tests of the mode

New water soluble heterometallic complex showing unpredicted coordination modes of EDTA

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

Mudsainiyan, R.K., E-mail: mudsainiyanrk@gmail.com; Jassal, A.K.; Chawla, S.K., E-mail: sukhvinder.k.chawla@gmail.com

2015-10-15

A mesoporous 3D polymeric complex (I) having formula ([Zr(IV)O-μ{sup 3}-(EDTA)Fe(III)OH]·H{sub 2}O){sub n} has been crystallized and characterized by various techniques. Single-crystal X-ray diffraction analysis revealed that complex (I) crystallized in chiral monoclinic space group Cc (space group no. 9) with unexpected coordination modes of EDTA and mixture of two transition metal ions. In this complex, the coordination number of Zr(IV) ion is seven where four carboxylate oxygen atoms, two nitrogen atoms, one oxide atom are coordinating with Zr(IV). Fe(III) is four coordinated and its coordination environment is composed of three different carboxylic oxygen atoms from three different EDTA and onemore » oxygen atom of –OH group. The structure consists of 4-c and 16-c (2-nodal) net with new topology and point symbol for net is (3{sup 36}·4{sup 54}·5{sup 30})·(3{sup 6}). TGA study and XRPD pattern showed that the coordination polymer is quite stable even after losing water molecule and –OH ion. Quenching behavior in fluorescence of ligand is observed by complexation with transition metal ions is due to n–π⁎ transition. The SEM micrograph shows the morphology of complex (I) exhibits spherical shape with size ranging from 50 to 280 nm. The minimum N{sub 2} (S{sub BET}=8.7693 m{sup 2}/g) and a maximum amount of H{sub 2} (high surface area=1044.86 m{sup 2}/g (STP)) could be adsorbed at 77 K. From DLS study, zeta potential is calculated i.e. −7.94 shows the negative charges on the surface of complex. Hirshfeld surface analysis and fingerprint plots revealed influence of weak or non bonding interactions in crystal packing of complex. - Graphical abstract: The complex (I) crystallized with unexpected coordination modes of EDTA having 4-c, 16-c net with new topology and point symbol is (3{sup 36}·4{sup 54}·5{sup 30})·(3{sup 6}). TGA study and XRPD pattern proved its stability with high preference of H{sub 2} uptake by complex. - Highlights: • 3D complex having unexpected coordination modes of EDTA with Zr(IV) and Fe(III). • The structure consists of 4-c and 16-c (2-nodal) net with new topology. • Reasonable S{sub BET} (8.7693 m{sup 2}/g) but high H{sub 2} uptake (1044.86 m{sup 2}/g) due to limited pore size. • Quenching behavior due to n–π⁎ transition by complexation with transition metal ions. • From DLS study, zeta potential value is −7.94.« less

Realization of a topological phase transition in a gyroscopic lattice

NASA Astrophysics Data System (ADS)

Mitchell, Noah P.; Nash, Lisa M.; Irvine, William T. M.

2018-03-01

Topological metamaterials exhibit unusual behaviors at their boundaries, such as unidirectional chiral waves, that are protected by a topological feature of their band structures. The ability to tune such a material through a topological phase transition in real time could enable the use of protected waves for information storage and readout. Here we dynamically tune through a topological phase transition by breaking inversion symmetry in a metamaterial composed of interacting gyroscopes. Through the transition, we track the divergence of the edge modes' localization length and the change in Chern number characterizing the topology of the material's band structure. This Rapid Communication provides a new axis with which to tune the response of mechanical topological metamaterials.

Augmented Topological Descriptors of Pore Networks for Material Science.

PubMed

Ushizima, D; Morozov, D; Weber, G H; Bianchi, A G C; Sethian, J A; Bethel, E W

2012-12-01

One potential solution to reduce the concentration of carbon dioxide in the atmosphere is the geologic storage of captured CO2 in underground rock formations, also known as carbon sequestration. There is ongoing research to guarantee that this process is both efficient and safe. We describe tools that provide measurements of media porosity, and permeability estimates, including visualization of pore structures. Existing standard algorithms make limited use of geometric information in calculating permeability of complex microstructures. This quantity is important for the analysis of biomineralization, a subsurface process that can affect physical properties of porous media. This paper introduces geometric and topological descriptors that enhance the estimation of material permeability. Our analysis framework includes the processing of experimental data, segmentation, and feature extraction and making novel use of multiscale topological analysis to quantify maximum flow through porous networks. We illustrate our results using synchrotron-based X-ray computed microtomography of glass beads during biomineralization. We also benchmark the proposed algorithms using simulated data sets modeling jammed packed bead beds of a monodispersive material.

Multiscale Dynamics of Solar Magnetic Structures

NASA Technical Reports Server (NTRS)

Uritsky, Vadim M.; Davila, Joseph M.

2012-01-01

Multiscale topological complexity of the solar magnetic field is among the primary factors controlling energy release in the corona, including associated processes in the photospheric and chromospheric boundaries.We present a new approach for analyzing multiscale behavior of the photospheric magnetic flux underlying these dynamics as depicted by a sequence of high-resolution solar magnetograms. The approach involves two basic processing steps: (1) identification of timing and location of magnetic flux origin and demise events (as defined by DeForest et al.) by tracking spatiotemporal evolution of unipolar and bipolar photospheric regions, and (2) analysis of collective behavior of the detected magnetic events using a generalized version of the Grassberger-Procaccia correlation integral algorithm. The scale-free nature of the developed algorithms makes it possible to characterize the dynamics of the photospheric network across a wide range of distances and relaxation times. Three types of photospheric conditions are considered to test the method: a quiet photosphere, a solar active region (NOAA 10365) in a quiescent non-flaring state, and the same active region during a period of M-class flares. The results obtained show (1) the presence of a topologically complex asymmetrically fragmented magnetic network in the quiet photosphere driven by meso- and supergranulation, (2) the formation of non-potential magnetic structures with complex polarity separation lines inside the active region, and (3) statistical signatures of canceling bipolar magnetic structures coinciding with flaring activity in the active region. Each of these effects can represent an unstable magnetic configuration acting as an energy source for coronal dissipation and heating.

Superresolution intrinsic fluorescence imaging of chromatin utilizing native, unmodified nucleic acids for contrast

PubMed Central

Dong, Biqin; Almassalha, Luay M.; Stypula-Cyrus, Yolanda; Urban, Ben E.; Chandler, John E.; Nguyen, The-Quyen; Sun, Cheng; Zhang, Hao F.; Backman, Vadim

2016-01-01

Visualizing the nanoscale intracellular structures formed by nucleic acids, such as chromatin, in nonperturbed, structurally and dynamically complex cellular systems, will help expand our understanding of biological processes and open the next frontier for biological discovery. Traditional superresolution techniques to visualize subdiffractional macromolecular structures formed by nucleic acids require exogenous labels that may perturb cell function and change the very molecular processes they intend to study, especially at the extremely high label densities required for superresolution. However, despite tremendous interest and demonstrated need, label-free optical superresolution imaging of nucleotide topology under native nonperturbing conditions has never been possible. Here we investigate a photoswitching process of native nucleotides and present the demonstration of subdiffraction-resolution imaging of cellular structures using intrinsic contrast from unmodified DNA based on the principle of single-molecule photon localization microscopy (PLM). Using DNA-PLM, we achieved nanoscopic imaging of interphase nuclei and mitotic chromosomes, allowing a quantitative analysis of the DNA occupancy level and a subdiffractional analysis of the chromosomal organization. This study may pave a new way for label-free superresolution nanoscopic imaging of macromolecular structures with nucleotide topologies and could contribute to the development of new DNA-based contrast agents for superresolution imaging. PMID:27535934

Effective centrality and explosive synchronization in complex networks

NASA Astrophysics Data System (ADS)

Navas, A.; Villacorta-Atienza, J. A.; Leyva, I.; Almendral, J. A.; Sendiña-Nadal, I.; Boccaletti, S.

2015-12-01

Synchronization of networked oscillators is known to depend fundamentally on the interplay between the dynamics of the graph's units and the microscopic arrangement of the network's structure. We here propose an effective network whose topological properties reflect the interplay between the topology and dynamics of the original network. On that basis, we are able to introduce the effective centrality, a measure that quantifies the role and importance of each network's node in the synchronization process. In particular, in the context of explosive synchronization, we use such a measure to assess the propensity of a graph to sustain an irreversible transition to synchronization. We furthermore discuss a strategy to induce the explosive behavior in a generic network, by acting only upon a fraction of its nodes.

One pot synthesis of two Mn(II) perchlorate complexes with s-triazine NNN-pincer ligand; molecular structure, Hirshfeld analysis and DFT studies

NASA Astrophysics Data System (ADS)

Soliman, Saied M.; El-Faham, Ayman

2018-07-01

Self assembly of Mn(II) perchlorate and bis(pyrazolo)-s-triazine pincer ligand (L) in methanol-water mixture afforded the homoleptic [MnL2](ClO4)2 complex (1) as plate colorless crystals. Following the crystallization process till the near dryness of the solution, we noted few needle like crystals of the heteroleptic [MnL(H2O)3](ClO4)2·H2O complex (2). Their molecular and supramolecular structures were analyzed using single crystal structure combined with Hirshfeld analysis. The packing of complexes 1 and 2 is dominated by weak Csbnd H⋯O and strong Osbnd H⋯O hydrogen bonds, respectively, as well as anion-π stacking interactions. Using Hirshfeld analysis, the percentages of the O⋯H intermolecular contacts are 32.7% and 36.8% for 1 and 2, respectively. The Mnsbnd N distances correlated well with the atoms in molecules (AIM) topological parameters. The amount of electron density transferred from the ligand units to the manganese centre are nearly the same (0.9 e) in both complexes.

Multifunctional Thermal Structures Using Cellular Contact-Aided Complaint Mechanisms

DTIC Science & Technology

2016-10-31

control . During this research effort, designs of increasing sophistication consistently outstripped the ability to fabricate them. Basic questions...using   non -­dimensional  models   In continuing design research , a topology optimization approach was crafted to maximize the thermal performance of the...methods could conceivably produce the elegant but complex material and geometric designs contemplated. Continued research is needed to improve the

Multifunctional Thermal Structures Using Cellular Contract-Aided Complaint Mechanisms

DTIC Science & Technology

2017-01-26

control . During this research effort, designs of increasing sophistication consistently outstripped the ability to fabricate them. Basic questions...using   non -­dimensional  models   In continuing design research , a topology optimization approach was crafted to maximize the thermal performance of the...methods could conceivably produce the elegant but complex material and geometric designs contemplated. Continued research is needed to improve the

Diverse CdII coordination complexes derived from bromide isophthalic acid binding with auxiliary N-donor ligands

NASA Astrophysics Data System (ADS)

Tang, Meng; Dong, Bao-Xia; Wu, Yi-Chen; Yang, Fang; Liu, Wen-Long; Teng, Yun-Lei

2016-12-01

The coordination characteristics of 4-bromoisophthalic acid (4-Br-H2ip) have been investigated in a series of CdII-based frameworks. Hydrothermal reactions of CdII salts and 4-Br-H2ip together with flexible or semiflexible N-donor auxiliary ligands resulted in the formation of four three-dimensional coordination complexes with diverse structures: {Cd(bix)0.5(bix)0.5(4-Br-ip)]·H2O}n (1), [Cd(bbi)0.5(bbi)0.5(4-Br-ip)]n (2), {[Cd(btx)0.5(4-Br-ip)(H2O)]·0.5CH3OH·H2O}n (3) and {[Cd(bbt)0.5(4-Br-ip)(H2O)]·3·5H2O}n (4). These compounds were characterized by elemental analyses, IR spectra, single-crystal and powder X-ray diffraction. They displayed diverse structures depending on the configuration of the 4-connected metal node, the coordination mode of the 4-Br-H2ip, the coordination ability and conformationally flexibility of the N-donor auxiliary. Compound 1 exhibits 3-fold interpenetrated 66 topology and compound 2 has a 412 topology. Compounds 3-4 have similar 3D pillar-layered structures based on 3,4-connected binodal net with the Schläfli symbol of (4·38). The thermal stabilities and photoluminescence properties of them were discussed in detail.

Homological scaffolds of brain functional networks

PubMed Central

Petri, G.; Expert, P.; Turkheimer, F.; Carhart-Harris, R.; Nutt, D.; Hellyer, P. J.; Vaccarino, F.

2014-01-01

Networks, as efficient representations of complex systems, have appealed to scientists for a long time and now permeate many areas of science, including neuroimaging (Bullmore and Sporns 2009 Nat. Rev. Neurosci. 10, 186–198. (doi:10.1038/nrn2618)). Traditionally, the structure of complex networks has been studied through their statistical properties and metrics concerned with node and link properties, e.g. degree-distribution, node centrality and modularity. Here, we study the characteristics of functional brain networks at the mesoscopic level from a novel perspective that highlights the role of inhomogeneities in the fabric of functional connections. This can be done by focusing on the features of a set of topological objects—homological cycles—associated with the weighted functional network. We leverage the detected topological information to define the homological scaffolds, a new set of objects designed to represent compactly the homological features of the correlation network and simultaneously make their homological properties amenable to networks theoretical methods. As a proof of principle, we apply these tools to compare resting-state functional brain activity in 15 healthy volunteers after intravenous infusion of placebo and psilocybin—the main psychoactive component of magic mushrooms. The results show that the homological structure of the brain's functional patterns undergoes a dramatic change post-psilocybin, characterized by the appearance of many transient structures of low stability and of a small number of persistent ones that are not observed in the case of placebo. PMID:25401177

A structural topological optimization method for multi-displacement constraints and any initial topology configuration

NASA Astrophysics Data System (ADS)

Rong, J. H.; Yi, J. H.

2010-10-01

In density-based topological design, one expects that the final result consists of elements either black (solid material) or white (void), without any grey areas. Moreover, one also expects that the optimal topology can be obtained by starting from any initial topology configuration. An improved structural topological optimization method for multi- displacement constraints is proposed in this paper. In the proposed method, the whole optimization process is divided into two optimization adjustment phases and a phase transferring step. Firstly, an optimization model is built to deal with the varied displacement limits, design space adjustments, and reasonable relations between the element stiffness matrix and mass and its element topology variable. Secondly, a procedure is proposed to solve the optimization problem formulated in the first optimization adjustment phase, by starting with a small design space and advancing to a larger deign space. The design space adjustments are automatic when the design domain needs expansions, in which the convergence of the proposed method will not be affected. The final topology obtained by the proposed procedure in the first optimization phase, can approach to the vicinity of the optimum topology. Then, a heuristic algorithm is given to improve the efficiency and make the designed structural topology black/white in both the phase transferring step and the second optimization adjustment phase. And the optimum topology can finally be obtained by the second phase optimization adjustments. Two examples are presented to show that the topologies obtained by the proposed method are of very good 0/1 design distribution property, and the computational efficiency is enhanced by reducing the element number of the design structural finite model during two optimization adjustment phases. And the examples also show that this method is robust and practicable.

Topological Classification of Crystalline Insulators through Band Structure Combinatorics

NASA Astrophysics Data System (ADS)

Kruthoff, Jorrit; de Boer, Jan; van Wezel, Jasper; Kane, Charles L.; Slager, Robert-Jan

2017-10-01

We present a method for efficiently enumerating all allowed, topologically distinct, electronic band structures within a given crystal structure in all physically relevant dimensions. The algorithm applies to crystals without time-reversal, particle-hole, chiral, or any other anticommuting or anti-unitary symmetries. The results presented match the mathematical structure underlying the topological classification of these crystals in terms of K -theory and therefore elucidate this abstract mathematical framework from a simple combinatorial perspective. Using a straightforward counting procedure, we classify all allowed topological phases of spinless particles in crystals in class A . Employing this classification, we study transitions between topological phases within class A that are driven by band inversions at high-symmetry points in the first Brillouin zone. This enables us to list all possible types of phase transitions within a given crystal structure and to identify whether or not they give rise to intermediate Weyl semimetallic phases.

Visibility in the topology of complex networks

NASA Astrophysics Data System (ADS)

Tsiotas, Dimitrios; Charakopoulos, Avraam

2018-09-01

Taking its inspiration from the visibility algorithm, which was proposed by Lacasa et al. (2008) to convert a time-series into a complex network, this paper develops and proposes a novel expansion of this algorithm that allows generating a visibility graph from a complex network instead of a time-series that is currently applicable. The purpose of this approach is to apply the idea of visibility from the field of time-series to complex networks in order to interpret the network topology as a landscape. Visibility in complex networks is a multivariate property producing an associated visibility graph that maps the ability of a node "to see" other nodes in the network that lie beyond the range of its neighborhood, in terms of a control-attribute. Within this context, this paper examines the visibility topology produced by connectivity (degree) in comparison with the original (source) network, in order to detect what patterns or forces describe the mechanism under which a network is converted to a visibility graph. The overall analysis shows that visibility is a property that increases the connectivity in networks, it may contribute to pattern recognition (among which the detection of the scale-free topology) and it is worth to be applied to complex networks in order to reveal the potential of signal processing beyond the range of its neighborhood. Generally, this paper promotes interdisciplinary research in complex networks providing new insights to network science.

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

Montemayor, Eric J.; Didychuk, Allison L.; Liao, Honghong

U6 small nuclear RNA (snRNA) is a key component of the active site of the spliceosome, a large ribonucleoprotein complex that catalyzes the splicing of precursor messenger RNA. Prior to its incorporation into the spliceosome, U6 is bound by the protein Prp24, which facilitates unwinding of the U6 internal stem-loop (ISL) so that it can pair with U4 snRNA. A previously reported crystal structure of the `core' of the U6 small nuclear ribonucleoprotein (snRNP) contained an ISL-stabilized A62G mutant of U6 bound to all four RNA-recognition motif (RRM) domains of Prp24 [Montemayoret al.(2014),Nature Struct. Mol. Biol.21, 544–551]. The structure revealedmore » a novel topology containing interlocked rings of protein and RNA that was not predicted by prior biochemical and genetic data. Here, the crystal structure of the U6 snRNP core with a wild-type ISL is reported. This complex crystallized in a new space group, apparently owing in part to the presence of an intramolecular cross-link in RRM1 that was not observed in the previously reported U6-A62G structure. The structure exhibits the same protein–RNA interface and maintains the unique interlocked topology. However, the orientation of the wild-type ISL is altered relative to the A62G mutant structure, suggesting inherent structural dynamics that may facilitate its pairing with U4. Consistent with their similar architectures in the crystalline state, the wild-type and A62G variants of U6 exhibit similar Prp24-binding affinities and electrophoretic mobilities when analyzed by gel-shift assay.« less

Research on connection structure of aluminumbody bus using multi-objective topology optimization

NASA Astrophysics Data System (ADS)

Peng, Q.; Ni, X.; Han, F.; Rhaman, K.; Ulianov, C.; Fang, X.

2018-01-01

For connecting Aluminum Alloy bus body aluminum components often occur the problem of failure, a new aluminum alloy connection structure is designed based on multi-objective topology optimization method. Determining the shape of the outer contour of the connection structure with topography optimization, establishing a topology optimization model of connections based on SIMP density interpolation method, going on multi-objective topology optimization, and improving the design of the connecting piece according to the optimization results. The results show that the quality of the aluminum alloy connector after topology optimization is reduced by 18%, and the first six natural frequencies are improved and the strength performance and stiffness performance are obviously improved.

Observation of unusual topological surface states in half-Heusler compounds LnPtBi (Ln=Lu, Y)

DOE PAGES

Liu, Z. K.; Yang, L. X.; Wu, S. -C.; ...

2016-09-27

Topological quantum materials represent a new class of matter with both exotic physical phenomena and novel application potentials. Many Heusler compounds, which exhibit rich emergent properties such as unusual magnetism, superconductivity and heavy fermion behaviour, have been predicted to host non-trivial topological electronic structures. The coexistence of topological order and other unusual properties makes Heusler materials ideal platform to search for new topological quantum phases (such as quantum anomalous Hall insulator and topological superconductor). By carrying out angle-resolved photoemission spectroscopy and ab initio calculations on rare-earth half-Heusler compounds LnPtBi (Ln=Lu, Y), we directly observe the unusual topological surface states onmore » these materials, establishing them as first members with non-trivial topological electronic structure in this class of materials. Moreover, as LnPtBi compounds are non-centrosymmetric superconductors, our discovery further highlights them as promising candidates of topological superconductors.« less

Observation of unusual topological surface states in half-Heusler compounds LnPtBi (Ln=Lu, Y)

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

Liu, Z. K.; Yang, L. X.; Wu, S. -C.

Topological quantum materials represent a new class of matter with both exotic physical phenomena and novel application potentials. Many Heusler compounds, which exhibit rich emergent properties such as unusual magnetism, superconductivity and heavy fermion behaviour, have been predicted to host non-trivial topological electronic structures. The coexistence of topological order and other unusual properties makes Heusler materials ideal platform to search for new topological quantum phases (such as quantum anomalous Hall insulator and topological superconductor). By carrying out angle-resolved photoemission spectroscopy and ab initio calculations on rare-earth half-Heusler compounds LnPtBi (Ln=Lu, Y), we directly observe the unusual topological surface states onmore » these materials, establishing them as first members with non-trivial topological electronic structure in this class of materials. Moreover, as LnPtBi compounds are non-centrosymmetric superconductors, our discovery further highlights them as promising candidates of topological superconductors.« less

Topological Quantum Information Processing Mediated Via Hybrid Topological Insulator Structures

DTIC Science & Technology

2013-11-13

manipulation, entanglement and detection ofMajorana fermions in diamond-topological insulator - superconductor heterojunctions. Furthennore, we propose to...the formation, manipulation, entanglement and detection of Majorana fermions in diamond-topological insulator - superconductor heterojunctions...Interactions between Superconductors and Topological Insulators Recent advances have revealed a new type of information processing, topological quantum

A level set-based topology optimization method for simultaneous design of elastic structure and coupled acoustic cavity using a two-phase material model

NASA Astrophysics Data System (ADS)

Noguchi, Yuki; Yamamoto, Takashi; Yamada, Takayuki; Izui, Kazuhiro; Nishiwaki, Shinji

2017-09-01

This papers proposes a level set-based topology optimization method for the simultaneous design of acoustic and structural material distributions. In this study, we develop a two-phase material model that is a mixture of an elastic material and acoustic medium, to represent an elastic structure and an acoustic cavity by controlling a volume fraction parameter. In the proposed model, boundary conditions at the two-phase material boundaries are satisfied naturally, avoiding the need to express these boundaries explicitly. We formulate a topology optimization problem to minimize the sound pressure level using this two-phase material model and a level set-based method that obtains topologies free from grayscales. The topological derivative of the objective functional is approximately derived using a variational approach and the adjoint variable method and is utilized to update the level set function via a time evolutionary reaction-diffusion equation. Several numerical examples present optimal acoustic and structural topologies that minimize the sound pressure generated from a vibrating elastic structure.

Exploring the complexity of quantum control optimization trajectories.

PubMed

Nanduri, Arun; Shir, Ofer M; Donovan, Ashley; Ho, Tak-San; Rabitz, Herschel

2015-01-07

The control of quantum system dynamics is generally performed by seeking a suitable applied field. The physical objective as a functional of the field forms the quantum control landscape, whose topology, under certain conditions, has been shown to contain no critical point suboptimal traps, thereby enabling effective searches for fields that give the global maximum of the objective. This paper addresses the structure of the landscape as a complement to topological critical point features. Recent work showed that landscape structure is highly favorable for optimization of state-to-state transition probabilities, in that gradient-based control trajectories to the global maximum value are nearly straight paths. The landscape structure is codified in the metric R ≥ 1.0, defined as the ratio of the length of the control trajectory to the Euclidean distance between the initial and optimal controls. A value of R = 1 would indicate an exactly straight trajectory to the optimal observable value. This paper extends the state-to-state transition probability results to the quantum ensemble and unitary transformation control landscapes. Again, nearly straight trajectories predominate, and we demonstrate that R can take values approaching 1.0 with high precision. However, the interplay of optimization trajectories with critical saddle submanifolds is found to influence landscape structure. A fundamental relationship necessary for perfectly straight gradient-based control trajectories is derived, wherein the gradient on the quantum control landscape must be an eigenfunction of the Hessian. This relation is an indicator of landscape structure and may provide a means to identify physical conditions when control trajectories can achieve perfect linearity. The collective favorable landscape topology and structure provide a foundation to understand why optimal quantum control can be readily achieved.

On topological RNA interaction structures.

PubMed

Qin, Jing; Reidys, Christian M

2013-07-01

Recently a folding algorithm of topological RNA pseudoknot structures was presented in Reidys et al. (2011). This algorithm folds single-stranded γ-structures, that is, RNA structures composed by distinct motifs of bounded topological genus. In this article, we set the theoretical foundations for the folding of the two backbone analogues of γ structures: the RNA γ-interaction structures. These are RNA-RNA interaction structures that are constructed by a finite number of building blocks over two backbones having genus at most γ. Combinatorial properties of γ-interaction structures are of practical interest since they have direct implications for the folding of topological interaction structures. We compute the generating function of γ-interaction structures and show that it is algebraic, which implies that the numbers of interaction structures can be computed recursively. We obtain simple asymptotic formulas for 0- and 1-interaction structures. The simplest class of interaction structures are the 0-interaction structures, which represent the two backbone analogues of secondary structures.

Detecting vortices in superconductors: Extracting one-dimensional topological singularities from a discretized complex scalar field

DOE PAGES

Phillips, Carolyn L.; Peterka, Tom; Karpeyev, Dmitry; ...

2015-02-20

In type II superconductors, the dynamics of superconducting vortices determine their transport properties. In the Ginzburg-Landau theory, vortices correspond to topological defects in the complex order parameter. Extracting their precise positions and motion from discretized numerical simulation data is an important, but challenging, task. In the past, vortices have mostly been detected by analyzing the magnitude of the complex scalar field representing the order parameter and visualized by corresponding contour plots and isosurfaces. However, these methods, primarily used for small-scale simulations, blur the fine details of the vortices, scale poorly to large-scale simulations, and do not easily enable isolating andmore » tracking individual vortices. In this paper, we present a method for exactly finding the vortex core lines from a complex order parameter field. With this method, vortices can be easily described at a resolution even finer than the mesh itself. The precise determination of the vortex cores allows the interplay of the vortices inside a model superconductor to be visualized in higher resolution than has previously been possible. Finally, by representing the field as the set of vortices, this method also massively reduces the data footprint of the simulations and provides the data structures for further analysis and feature tracking.« less

Exploring the Interaction Natures in Plutonyl (VI) Complexes with Topological Analyses of Electron Density

PubMed Central

Du, Jiguang; Sun, Xiyuan; Jiang, Gang

2016-01-01

The interaction natures between Pu and different ligands in several plutonyl (VI) complexes are investigated by performing topological analyses of electron density. The geometrical structures in both gaseous and aqueous phases are obtained with B3LYP functional, and are generally in agreement with available theoretical and experimental results when combined with all-electron segmented all-electron relativistic contracted (SARC) basis set. The Pu–Oyl bond orders show significant linear dependence on bond length and the charge of oxygen atoms in plutonyl moiety. The closed-shell interactions were identified for Pu-Ligand bonds in most complexes with quantum theory of atoms in molecules (QTAIM) analyses. Meanwhile, we found that some Pu–Ligand bonds, like Pu–OH−, show weak covalent. The interactive nature of Pu–ligand bonds were revealed based on the interaction quantum atom (IQA) energy decomposition approach, and our results indicate that all Pu–Ligand interactions is dominated by the electrostatic attraction interaction as expected. Meanwhile it is also important to note that the quantum mechanical exchange-correlation contributions can not be ignored. By means of the non-covalent interaction (NCI) approach it has been found that some weak and repulsion interactions existed in plutonyl(VI) complexes, which can not be distinguished by QTAIM, can be successfully identified. PMID:27077844

Topology of large-scale structure. IV - Topology in two dimensions

NASA Technical Reports Server (NTRS)

Melott, Adrian L.; Cohen, Alexander P.; Hamilton, Andrew J. S.; Gott, J. Richard, III; Weinberg, David H.

1989-01-01

In a recent series of papers, an algorithm was developed for quantitatively measuring the topology of the large-scale structure of the universe and this algorithm was applied to numerical models and to three-dimensional observational data sets. In this paper, it is shown that topological information can be derived from a two-dimensional cross section of a density field, and analytic expressions are given for a Gaussian random field. The application of a two-dimensional numerical algorithm for measuring topology to cross sections of three-dimensional models is demonstrated.

The Dynamic Interplay Between DNA Topoisomerases and DNA Topology.

PubMed

Seol, Yeonee; Neuman, Keir C

2016-09-01

Topological properties of DNA influence its structure and biochemical interactions. Within the cell DNA topology is constantly in flux. Transcription and other essential processes including DNA replication and repair, alter the topology of the genome, while introducing additional complications associated with DNA knotting and catenation. These topological perturbations are counteracted by the action of topoisomerases, a specialized class of highly conserved and essential enzymes that actively regulate the topological state of the genome. This dynamic interplay among DNA topology, DNA processing enzymes, and DNA topoisomerases, is a pervasive factor that influences DNA metabolism in vivo . Building on the extensive structural and biochemical characterization over the past four decades that established the fundamental mechanistic basis of topoisomerase activity, the unique roles played by DNA topology in modulating and influencing the activity of topoisomerases have begun to be explored. In this review we survey established and emerging DNA topology dependent protein-DNA interactions with a focus on in vitro measurements of the dynamic interplay between DNA topology and topoisomerase activity.

The dynamic interplay between DNA topoisomerases and DNA topology.

PubMed

Seol, Yeonee; Neuman, Keir C

2016-11-01

Topological properties of DNA influence its structure and biochemical interactions. Within the cell, DNA topology is constantly in flux. Transcription and other essential processes, including DNA replication and repair, not only alter the topology of the genome but also introduce additional complications associated with DNA knotting and catenation. These topological perturbations are counteracted by the action of topoisomerases, a specialized class of highly conserved and essential enzymes that actively regulate the topological state of the genome. This dynamic interplay among DNA topology, DNA processing enzymes, and DNA topoisomerases is a pervasive factor that influences DNA metabolism in vivo. Building on the extensive structural and biochemical characterization over the past four decades that has established the fundamental mechanistic basis of topoisomerase activity, scientists have begun to explore the unique roles played by DNA topology in modulating and influencing the activity of topoisomerases. In this review we survey established and emerging DNA topology-dependent protein-DNA interactions with a focus on in vitro measurements of the dynamic interplay between DNA topology and topoisomerase activity.

Magnetic structures of REPdBi half-Heusler bismuthides (RE = Gd, Tb, Dy, Ho, Er)

NASA Astrophysics Data System (ADS)

Pavlosiuk, Orest; Fabreges, Xavier; Gukasov, Arsen; Meven, Martin; Kaczorowski, Dariusz; Wiśniewski, Piotr

2018-05-01

We present results of neutron diffraction on single crystals of several equiatomic ternary compounds of rare-earth elements with palladium and bismuth, crystallizing with cubic MgAgAs-type structure (half-Heusler phases). Band structure calculations showed that many members of that family possess electronic band inversion, which may lead to occurrence of topological insulator or topological semimetal. But even for the compounds without intrinsic band inversion another way of topologically non-trivial state realization, through a specific antiferromagnetic order, has been theoretically proposed. Our results show that the antiferromagnetic structures of all studied bismuthides are characterized by the propagation vector, allowing for antiferromagnetic topological insulator state. Therefore, the antiferromagnetic representatives of half-Heusler family are excellent candidates for extended investigations of coexistence of superconductivity, magnetic order and non-trivial topology of electronic states.

Spin-polarized surface resonances accompanying topological surface state formation

DOE PAGES

Jozwiak, Chris; Sobota, Jonathan A.; Gotlieb, Kenneth; ...

2016-10-14

Topological insulators host spin-polarized surface states born out of the energetic inversion of bulk bands driven by the spin-orbit interaction. Here we discover previously unidentified consequences of band-inversion on the surface electronic structure of the topological insulator Bi 2Se 3. By performing simultaneous spin, time, and angle-resolved photoemission spectroscopy, we map the spin-polarized unoccupied electronic structure and identify a surface resonance which is distinct from the topological surface state, yet shares a similar spin-orbital texture with opposite orientation. Its momentum dependence and spin texture imply an intimate connection with the topological surface state. Calculations show these two distinct states canmore » emerge from trivial Rashba-like states that change topology through the spin-orbit-induced band inversion. As a result, this work thus provides a compelling view of the coevolution of surface states through a topological phase transition, enabled by the unique capability of directly measuring the spin-polarized unoccupied band structure.« less

Electric field driven evolution of topological domain structure in hexagonal manganites

NASA Astrophysics Data System (ADS)

Yang, K. L.; Zhang, Y.; Zheng, S. H.; Lin, L.; Yan, Z. B.; Liu, J.-M.; Cheong, S.-W.

2017-10-01

Controlling and manipulating the topological state represents an important topic in condensed matters for both fundamental researches and applications. In this work, we focus on the evolution of a real-space topological domain structure in hexagonal manganites driven by electric field, using the analytical and numerical calculations based on the Ginzburg-Landau theory. It is revealed that the electric field drives a transition of the topological domain structure from the type-I pattern to the type-II one. In particular, it is identified that a high electric field can enforce the two antiphase-plus-ferroelectric (AP +FE ) domain walls with Δ Φ =π /3 to approach each other and to merge into one domain wall with Δ Φ = 2 π /3 eventually if the electric field is sufficiently high, where Δ Φ is the difference in the trimerization phase between two neighboring domains. Our simulations also reveal that the vortex cores of the topological structure can be disabled at a sufficiently high critical electric field by suppressing the structural trimerization therein, beyond which the vortex core region is replaced by a single ferroelectric domain without structural trimerization (Q = 0 ). Our results provide a stimulating reference for understanding the manipulation of real-space topological domain structure in hexagonal manganites.

Bottom-up construction of a superstructure in a porous uranium-organic crystal

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

Li, Peng; Vermeulen, Nicolaas A.; Malliakas, Christos D.

Bottom-up construction of highly intricate structures from simple building blocks remains one of the most difficult challenges in chemistry. We report a structurally complex, mesoporous uranium-based metal-organic framework (MOF) made from simple starting components. The structure comprises 10 uranium nodes and seven tricarboxylate ligands (both crystallographically nonequivalent), resulting in a 173.3-angstrom cubic unit cell enclosing 816 uranium nodes and 816 organic linkers—the largest unit cell found to date for any nonbiological material. The cuboctahedra organize into pentagonal and hexagonal prismatic secondary structures, which then form tetrahedral and diamond quaternary topologies with unprecedented complexity. This packing results in the formation ofmore » colossal icosidodecahedral and rectified hexakaidecahedral cavities with internal diameters of 5.0 nanometers and 6.2 nanometers, respectively—ultimately giving rise to the lowest-density MOF reported to date.« less

Atomic scale imaging of competing polar states in a Ruddlesden–Popper layered oxide

DOE PAGES

Stone, Greg; Ophus, Colin; Birol, Turan; ...

2016-08-31

Layered complex oxides offer an unusually rich materials platform for emergent phenomena through many built-in design knobs such as varied topologies, chemical ordering schemes and geometric tuning of the structure. A multitude of polar phases are predicted to compete in Ruddlesden-Popper (RP), A n+1 B n O 3n+1 , thin films by tuning layer dimension (n) and strain; however, direct atomic-scale evidence for such competing states is currently absent. Using aberration-corrected scanning transmission electron microscopy with sub-Ångstrom resolution in Sr n+1 Ti n O 3n+1 thin films, we demonstrate the coexistence of antiferroelectric, ferroelectric and new ordered and low-symmetry phases.more » We also directly image the atomic rumpling of the rock salt layer, a critical feature in RP structures that is responsible for the competing phases; exceptional quantitative agreement between electron microscopy and density functional theory is demonstrated. The study shows that layered topologies can enable multifunctionality through highly competitive phases exhibiting diverse phenomena in a single structure.« less

Origin of hyperbolicity in brain-to-brain coordination networks

NASA Astrophysics Data System (ADS)

Tadić, Bosiljka; Andjelković, Miroslav; Šuvakov, Milovan

2018-02-01

Hyperbolicity or negative curvature of complex networks is the intrinsic geometric proximity of nodes in the graph metric space, which implies an improved network function. Here, we investigate hidden combinatorial geometries in brain-to-brain coordination networks arising through social communications. The networks originate from correlations among EEG signals previously recorded during spoken communications comprising of 14 individuals with 24 speaker-listener pairs. We find that the corresponding networks are delta-hyperbolic with delta_max=1 and the graph diameter D=3 in each brain. While the emergent hyperbolicity in the two-brain networks satisfies delta_max/D/2 < 1 and can be attributed to the topology of the subgraph formed around the cross-brains linking channels. We identify these subgraphs in each studied two-brain network and decompose their structure into simple geometric descriptors (triangles, tetrahedra and cliques of higher orders) that contribute to hyperbolicity. Considering topologies that exceed two separate brain networks as a measure of coordination synergy between the brains, we identify different neuronal correlation patterns ranging from weak coordination to super-brain structure. These topology features are in qualitative agreement with the listener’s self-reported ratings of own experience and quality of the speaker, suggesting that studies of the cross-brain connector networks can reveal new insight into the neural mechanisms underlying human social behavior.

Estimating topological properties of weighted networks from limited information.

PubMed

Cimini, Giulio; Squartini, Tiziano; Gabrielli, Andrea; Garlaschelli, Diego

2015-10-01

A problem typically encountered when studying complex systems is the limitedness of the information available on their topology, which hinders our understanding of their structure and of the dynamical processes taking place on them. A paramount example is provided by financial networks, whose data are privacy protected: Banks publicly disclose only their aggregate exposure towards other banks, keeping individual exposures towards each single bank secret. Yet, the estimation of systemic risk strongly depends on the detailed structure of the interbank network. The resulting challenge is that of using aggregate information to statistically reconstruct a network and correctly predict its higher-order properties. Standard approaches either generate unrealistically dense networks, or fail to reproduce the observed topology by assigning homogeneous link weights. Here, we develop a reconstruction method, based on statistical mechanics concepts, that makes use of the empirical link density in a highly nontrivial way. Technically, our approach consists in the preliminary estimation of node degrees from empirical node strengths and link density, followed by a maximum-entropy inference based on a combination of empirical strengths and estimated degrees. Our method is successfully tested on the international trade network and the interbank money market, and represents a valuable tool for gaining insights on privacy-protected or partially accessible systems.

Estimating topological properties of weighted networks from limited information

NASA Astrophysics Data System (ADS)

Cimini, Giulio; Squartini, Tiziano; Gabrielli, Andrea; Garlaschelli, Diego

2015-10-01

A problem typically encountered when studying complex systems is the limitedness of the information available on their topology, which hinders our understanding of their structure and of the dynamical processes taking place on them. A paramount example is provided by financial networks, whose data are privacy protected: Banks publicly disclose only their aggregate exposure towards other banks, keeping individual exposures towards each single bank secret. Yet, the estimation of systemic risk strongly depends on the detailed structure of the interbank network. The resulting challenge is that of using aggregate information to statistically reconstruct a network and correctly predict its higher-order properties. Standard approaches either generate unrealistically dense networks, or fail to reproduce the observed topology by assigning homogeneous link weights. Here, we develop a reconstruction method, based on statistical mechanics concepts, that makes use of the empirical link density in a highly nontrivial way. Technically, our approach consists in the preliminary estimation of node degrees from empirical node strengths and link density, followed by a maximum-entropy inference based on a combination of empirical strengths and estimated degrees. Our method is successfully tested on the international trade network and the interbank money market, and represents a valuable tool for gaining insights on privacy-protected or partially accessible systems.

Porous biodegradable lumbar interbody fusion cage design and fabrication using integrated global-local topology optimization with laser sintering.

PubMed

Kang, Heesuk; Hollister, Scott J; La Marca, Frank; Park, Paul; Lin, Chia-Ying

2013-10-01

Biodegradable cages have received increasing attention for their use in spinal procedures involving interbody fusion to resolve complications associated with the use of nondegradable cages, such as stress shielding and long-term foreign body reaction. However, the relatively weak initial material strength compared to permanent materials and subsequent reduction due to degradation may be problematic. To design a porous biodegradable interbody fusion cage for a preclinical large animal study that can withstand physiological loads while possessing sufficient interconnected porosity for bony bridging and fusion, we developed a multiscale topology optimization technique. Topology optimization at the macroscopic scale provides optimal structural layout that ensures mechanical strength, while optimally designed microstructures, which replace the macroscopic material layout, ensure maximum permeability. Optimally designed cages were fabricated using solid, freeform fabrication of poly(ε-caprolactone) mixed with hydroxyapatite. Compression tests revealed that the yield strength of optimized fusion cages was two times that of typical human lumbar spine loads. Computational analysis further confirmed the mechanical integrity within the human lumbar spine, although the pore structure locally underwent higher stress than yield stress. This optimization technique may be utilized to balance the complex requirements of load-bearing, stress shielding, and interconnected porosity when using biodegradable materials for fusion cages.

Magnetic stripes and skyrmions with helicity reversals.

PubMed

Yu, Xiuzhen; Mostovoy, Maxim; Tokunaga, Yusuke; Zhang, Weizhu; Kimoto, Koji; Matsui, Yoshio; Kaneko, Yoshio; Nagaosa, Naoto; Tokura, Yoshinori

2012-06-05

It was recently realized that topological spin textures do not merely have mathematical beauty but can also give rise to unique functionalities of magnetic materials. An example is the skyrmion--a nano-sized bundle of noncoplanar spins--that by virtue of its nontrivial topology acts as a flux of magnetic field on spin-polarized electrons. Lorentz transmission electron microscopy recently emerged as a powerful tool for direct visualization of skyrmions in noncentrosymmetric helimagnets. Topologically, skyrmions are equivalent to magnetic bubbles (cylindrical domains) in ferromagnetic thin films, which were extensively explored in the 1970s for data storage applications. In this study we use Lorentz microscopy to image magnetic domain patterns in the prototypical magnetic oxide-M-type hexaferrite with a hint of scandium. Surprisingly, we find that the magnetic bubbles and stripes in the hexaferrite have a much more complex structure than the skyrmions and spirals in helimagnets, which we associate with the new degree of freedom--helicity (or vector spin chirality) describing the direction of spin rotation across the domain walls. We observe numerous random reversals of helicity in the stripe domain state. Random helicity of cylindrical domain walls coexists with the positional order of magnetic bubbles in a triangular lattice. Most unexpectedly, we observe regular helicity reversals inside skyrmions with an unusual multiple-ring structure.

Structure, Function, and Propagation of Information across Living Two, Four, and Eight Node Degree Topologies.

PubMed

Alagapan, Sankaraleengam; Franca, Eric; Pan, Liangbin; Leondopulos, Stathis; Wheeler, Bruce C; DeMarse, Thomas B

2016-01-01

In this study, we created four network topologies composed of living cortical neurons and compared resultant structural-functional dynamics including the nature and quality of information transmission. Each living network was composed of living cortical neurons and were created using microstamping of adhesion promoting molecules and each was "designed" with different levels of convergence embedded within each structure. Networks were cultured over a grid of electrodes that permitted detailed measurements of neural activity at each node in the network. Of the topologies we tested, the "Random" networks in which neurons connect based on their own intrinsic properties transmitted information embedded within their spike trains with higher fidelity relative to any other topology we tested. Within our patterned topologies in which we explicitly manipulated structure, the effect of convergence on fidelity was dependent on both topology and time-scale (rate vs. temporal coding). A more detailed examination using tools from network analysis revealed that these changes in fidelity were also associated with a number of other structural properties including a node's degree, degree-degree correlations, path length, and clustering coefficients. Whereas information transmission was apparent among nodes with few connections, the greatest transmission fidelity was achieved among the few nodes possessing the highest number of connections (high degree nodes or putative hubs). These results provide a unique view into the relationship between structure and its affect on transmission fidelity, at least within these small neural populations with defined network topology. They also highlight the potential role of tools such as microstamp printing and microelectrode array recordings to construct and record from arbitrary network topologies to provide a new direction in which to advance the study of structure-function relationships.

Performance of Children with Developmental Dyslexia on High and Low Topological Entropy Artificial Grammar Learning Task

ERIC Educational Resources Information Center

Katan, Pesia; Kahta, Shani; Sasson, Ayelet; Schiff, Rachel

2017-01-01

Graph complexity as measured by topological entropy has been previously shown to affect performance on artificial grammar learning tasks among typically developing children. The aim of this study was to examine the effect of graph complexity on implicit sequential learning among children with developmental dyslexia. Our goal was to determine…

Cooperation-Induced Topological Complexity: A Promising Road to Fault Tolerance and Hebbian Learning

DTIC Science & Technology

2012-03-16

topological complexity a way to compare the efficiency of a scale-free network to the random network of Erdos and Renyi . All this is extensively dis- cussed in...an excellent review paper byArenas et al. (2008) showing very interesting comparisons of Erdos– Renyi networks and scale- free networks as a function

Identifying partial topology of complex dynamical networks via a pinning mechanism

NASA Astrophysics Data System (ADS)

Zhu, Shuaibing; Zhou, Jin; Lu, Jun-an

2018-04-01

In this paper, we study the problem of identifying the partial topology of complex dynamical networks via a pinning mechanism. By using the network synchronization theory and the adaptive feedback controlling method, we propose a method which can greatly reduce the number of nodes and observers in the response network. Particularly, this method can also identify the whole topology of complex networks. A theorem is established rigorously, from which some corollaries are also derived in order to make our method more cost-effective. Several numerical examples are provided to verify the effectiveness of the proposed method. In the simulation, an approach is also given to avoid possible identification failure caused by inner synchronization of the drive network.

Mean-field approximations of fixation time distributions of evolutionary game dynamics on graphs

NASA Astrophysics Data System (ADS)

Ying, Li-Min; Zhou, Jie; Tang, Ming; Guan, Shu-Guang; Zou, Yong

2018-02-01

The mean fixation time is often not accurate for describing the timescales of fixation probabilities of evolutionary games taking place on complex networks. We simulate the game dynamics on top of complex network topologies and approximate the fixation time distributions using a mean-field approach. We assume that there are two absorbing states. Numerically, we show that the mean fixation time is sufficient in characterizing the evolutionary timescales when network structures are close to the well-mixing condition. In contrast, the mean fixation time shows large inaccuracies when networks become sparse. The approximation accuracy is determined by the network structure, and hence by the suitability of the mean-field approach. The numerical results show good agreement with the theoretical predictions.

Complex quantum network geometries: Evolution and phase transitions

NASA Astrophysics Data System (ADS)

Bianconi, Ginestra; Rahmede, Christoph; Wu, Zhihao

2015-08-01

Networks are topological and geometric structures used to describe systems as different as the Internet, the brain, or the quantum structure of space-time. Here we define complex quantum network geometries, describing the underlying structure of growing simplicial 2-complexes, i.e., simplicial complexes formed by triangles. These networks are geometric networks with energies of the links that grow according to a nonequilibrium dynamics. The evolution in time of the geometric networks is a classical evolution describing a given path of a path integral defining the evolution of quantum network states. The quantum network states are characterized by quantum occupation numbers that can be mapped, respectively, to the nodes, links, and triangles incident to each link of the network. We call the geometric networks describing the evolution of quantum network states the quantum geometric networks. The quantum geometric networks have many properties common to complex networks, including small-world property, high clustering coefficient, high modularity, and scale-free degree distribution. Moreover, they can be distinguished between the Fermi-Dirac network and the Bose-Einstein network obeying, respectively, the Fermi-Dirac and Bose-Einstein statistics. We show that these networks can undergo structural phase transitions where the geometrical properties of the networks change drastically. Finally, we comment on the relation between quantum complex network geometries, spin networks, and triangulations.

Complex quantum network geometries: Evolution and phase transitions.

PubMed

Bianconi, Ginestra; Rahmede, Christoph; Wu, Zhihao

2015-08-01

Networks are topological and geometric structures used to describe systems as different as the Internet, the brain, or the quantum structure of space-time. Here we define complex quantum network geometries, describing the underlying structure of growing simplicial 2-complexes, i.e., simplicial complexes formed by triangles. These networks are geometric networks with energies of the links that grow according to a nonequilibrium dynamics. The evolution in time of the geometric networks is a classical evolution describing a given path of a path integral defining the evolution of quantum network states. The quantum network states are characterized by quantum occupation numbers that can be mapped, respectively, to the nodes, links, and triangles incident to each link of the network. We call the geometric networks describing the evolution of quantum network states the quantum geometric networks. The quantum geometric networks have many properties common to complex networks, including small-world property, high clustering coefficient, high modularity, and scale-free degree distribution. Moreover, they can be distinguished between the Fermi-Dirac network and the Bose-Einstein network obeying, respectively, the Fermi-Dirac and Bose-Einstein statistics. We show that these networks can undergo structural phase transitions where the geometrical properties of the networks change drastically. Finally, we comment on the relation between quantum complex network geometries, spin networks, and triangulations.

Hierarchy and Assortativity as New Tools for Binding-Affinity Investigation: The Case of the TBA Aptamer-Ligand Complex.

PubMed

Cataldo, Rosella; Alfinito, Eleonora; Reggiani, Lino

2017-12-01

Aptamers are single stranded DNA, RNA, or peptide sequences having the ability to bind several specific targets (proteins, molecules as well as ions). Therefore, aptamer production and selection for therapeutic and diagnostic applications is very challenging. Usually, they are generated in vitro, although computational approaches have been recently developed for the in silico production. Despite these efforts, the mechanism of aptamer-ligand formation is not completely clear, and producing high-affinity aptamers is still quite difficult. This paper aims to develop a computational model able to describe aptamer-ligand affinity. Topological tools, such as the conventional degree distribution, the rank-degree distribution (hierarchy), and the node assortativity are employed. In doing so, the macromolecules tertiary-structures are mapped into appropriate graphs. These graphs reproduce the main topological features of the macromolecules, by preserving the distances between amino acids (nucleotides). Calculations are applied to the thrombin binding aptamer (TBA), and the TBA-thrombin complex produced in the presence of Na + or K + . The topological analysis is able to detect several differences between complexes obtained in the presence of the two cations, as expected by previous investigations. These results support graph analysis as a novel computational tool for testing affinity. Otherwise, starting from the graphs, an electrical network can be obtained by using the specific electrical properties of amino acids and nucleobases. Therefore, a further analysis concerns with the electrical response, revealing that the resistance is sensitively affected by the presence of sodium or potassium, thus suggesting resistance as a useful physical parameter for testing binding affinity.

Graph Theory Approach for Studying Food Webs

NASA Astrophysics Data System (ADS)

Longjas, A.; Tejedor, A.; Foufoula-Georgiou, E.

2017-12-01

Food webs are complex networks of feeding interactions among species in ecological communities. Metrics describing food web structure have been proposed to compare and classify food webs ranging from food chain length, connectance, degree distribution, centrality measures, to the presence of motifs (distinct compartments), among others. However, formal methodologies for studying both food web topology and the dynamic processes operating on them are still lacking. Here, we utilize a quantitative framework using graph theory within which a food web is represented by a directed graph, i.e., a collection of vertices (species or trophic species defined as sets of species sharing the same predators and prey) and directed edges (predation links). This framework allows us to identify apex (environmental "source" node) to outlet (top predators) subnetworks and compute the steady-state flux (e.g., carbon, nutrients, energy etc.) in the food web. We use this framework to (1) construct vulnerability maps that quantify the relative change of flux delivery to the top predators in response to perturbations in prey species (2) identify keystone species, whose loss would precipitate further species extinction, and (3) introduce a suite of graph-theoretic metrics to quantify the topologic (imposed by food web connectivity) and dynamic (dictated by the flux partitioning and distribution) components of a food web's complexity. By projecting food webs into a 2D Topodynamic Complexity Space whose coordinates are given by Number of alternative paths (topologic) and Leakage Index (dynamic), we show that this space provides a basis for food web comparison and provide physical insights into their dynamic behavior.

Protein structure similarity from Principle Component Correlation analysis.

PubMed

Zhou, Xiaobo; Chou, James; Wong, Stephen T C

2006-01-25

Owing to rapid expansion of protein structure databases in recent years, methods of structure comparison are becoming increasingly effective and important in revealing novel information on functional properties of proteins and their roles in the grand scheme of evolutionary biology. Currently, the structural similarity between two proteins is measured by the root-mean-square-deviation (RMSD) in their best-superimposed atomic coordinates. RMSD is the golden rule of measuring structural similarity when the structures are nearly identical; it, however, fails to detect the higher order topological similarities in proteins evolved into different shapes. We propose new algorithms for extracting geometrical invariants of proteins that can be effectively used to identify homologous protein structures or topologies in order to quantify both close and remote structural similarities. We measure structural similarity between proteins by correlating the principle components of their secondary structure interaction matrix. In our approach, the Principle Component Correlation (PCC) analysis, a symmetric interaction matrix for a protein structure is constructed with relationship parameters between secondary elements that can take the form of distance, orientation, or other relevant structural invariants. When using a distance-based construction in the presence or absence of encoded N to C terminal sense, there are strong correlations between the principle components of interaction matrices of structurally or topologically similar proteins. The PCC method is extensively tested for protein structures that belong to the same topological class but are significantly different by RMSD measure. The PCC analysis can also differentiate proteins having similar shapes but different topological arrangements. Additionally, we demonstrate that when using two independently defined interaction matrices, comparison of their maximum eigenvalues can be highly effective in clustering structurally or topologically similar proteins. We believe that the PCC analysis of interaction matrix is highly flexible in adopting various structural parameters for protein structure comparison.

Topological Privacy: Lattice Structures and Information Bubbles for Inference and Obfuscation

DTIC Science & Technology

2016-12-19

AFRL-AFOSR-VA-TR-2017-0036 Topological Privacy Michael Erdmann CARNEGIE MELLON UNIVERSITY 5000 FORBES AVENUE PITTSBURGH, PA 15213-3815 02/22/2017...PERSON 19b. TELEPHONE NUMBER (Include area code) 19-12-2016 Final 15-10-2013 - 14-10-2016 Topological Privacy Erdmann, Michael, A. Carnegie Mellon...Michael Erdmann Carnegie Mellon University me@cs.cmu.edu December 19, 2016 Abstract Information has intrinsic geometric and topological structure, arising

A 'periodic table' for protein structures.

PubMed

Taylor, William R

2002-04-11

Current structural genomics programs aim systematically to determine the structures of all proteins coded in both human and other genomes, providing a complete picture of the number and variety of protein structures that exist. In the past, estimates have been made on the basis of the incomplete sample of structures currently known. These estimates have varied greatly (between 1,000 and 10,000; see for example refs 1 and 2), partly because of limited sample size but also owing to the difficulties of distinguishing one structure from another. This distinction is usually topological, based on the fold of the protein; however, in strict topological terms (neglecting to consider intra-chain cross-links), protein chains are open strings and hence are all identical. To avoid this trivial result, topologies are determined by considering secondary links in the form of intra-chain hydrogen bonds (secondary structure) and tertiary links formed by the packing of secondary structures. However, small additions to or loss of structure can make large changes to these perceived topologies and such subjective solutions are neither robust nor amenable to automation. Here I formalize both secondary and tertiary links to allow the rigorous and automatic definition of protein topology.

Irreducible representations of finitely generated nilpotent groups

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

Beloshapka, I V; Gorchinskiy, S O

2016-01-31

We prove that irreducible complex representations of finitely generated nilpotent groups are monomial if and only if they have finite weight, which was conjectured by Parshin. Note that we consider (possibly infinite-dimensional) representations without any topological structure. In addition, we prove that for certain induced representations, irreducibility is implied by Schur irreducibility. Both results are obtained in a more general form for representations over an arbitrary field. Bibliography: 21 titles.

Six complexes based on bis(imidazole/benzimidazole-1-yl)pyridazine ligands: Syntheses, structures and properties

NASA Astrophysics Data System (ADS)

Wang, Xin-Fang; Du, Ceng-Ceng; Zhou, Sheng-Bin; Wang, Duo-Zhi

2017-01-01

Herein we reported six new Ni(II)/Cu(II)/Zn(II) complexes, namely, [Ni(L1)4(OH)2] (1), [Cu(L1)4(OH)2] (2), [Cu(L1)2(SiF6)]n (3), {[Cu(L2)(HCOO)2]·H2O·CH3OH}n (4), [Ni(L2)2(NO3)2]n (5) and {[Zn(L2)Cl2]·DMF}n (6) (L1 = 3,6-bis(imidazole-1-yl)pyridazine, L2 = 3,6-bis(benzimidazole-1-yl)pyridazine), which were characterized by single-crystal X-ray diffraction, elemental analysis, IR, PXRD. These complexes have been successfully constructed under interface diffusion process, heating reflux or hydrothermal conditions. The structures of 1 and 2 are mononuclear complexes. Complex 3 exhibits a 6-connected 3D topology network with the Schläfli symbol of (412·63). In complex 4, two Cu(II) were connected through two HCOO- anions to form dinuclear structure unit, which is arranged into a 1D ladder-like structure by μ2-L2 ligands. Complexes 5 and 6 are 1D zigzag chains connected by L2 ligands, but the Ni(II) ion is six-coordinated in 5 and the Zn(II) ion is four-coordinated in 6. Moreover, the solid-state luminescence property and UV-vis diffuse reflection spectrum of complex 6 have been investigated and discussed.

KOSMOS: a universal morph server for nucleic acids, proteins and their complexes.

PubMed

Seo, Sangjae; Kim, Moon Ki

2012-07-01

KOSMOS is the first online morph server to be able to address the structural dynamics of DNA/RNA, proteins and even their complexes, such as ribosomes. The key functions of KOSMOS are the harmonic and anharmonic analyses of macromolecules. In the harmonic analysis, normal mode analysis (NMA) based on an elastic network model (ENM) is performed, yielding vibrational modes and B-factor calculations, which provide insight into the potential biological functions of macromolecules based on their structural features. Anharmonic analysis involving elastic network interpolation (ENI) is used to generate plausible transition pathways between two given conformations by optimizing a topology-oriented cost function that guarantees a smooth transition without steric clashes. The quality of the computed pathways is evaluated based on their various facets, including topology, energy cost and compatibility with the NMA results. There are also two unique features of KOSMOS that distinguish it from other morph servers: (i) the versatility in the coarse-graining methods and (ii) the various connection rules in the ENM. The models enable us to analyze macromolecular dynamics with the maximum degrees of freedom by combining a variety of ENMs from full-atom to coarse-grained, backbone and hybrid models with one connection rule, such as distance-cutoff, number-cutoff or chemical-cutoff. KOSMOS is available at http://bioengineering.skku.ac.kr/kosmos.

The dawn of the RNA World: Toward functional complexity through ligation of random RNA oligomers

PubMed Central

Briones, Carlos; Stich, Michael; Manrubia, Susanna C.

2009-01-01

A main unsolved problem in the RNA World scenario for the origin of life is how a template-dependent RNA polymerase ribozyme emerged from short RNA oligomers obtained by random polymerization on mineral surfaces. A number of computational studies have shown that the structural repertoire yielded by that process is dominated by topologically simple structures, notably hairpin-like ones. A fraction of these could display RNA ligase activity and catalyze the assembly of larger, eventually functional RNA molecules retaining their previous modular structure: molecular complexity increases but template replication is absent. This allows us to build up a stepwise model of ligation-based, modular evolution that could pave the way to the emergence of a ribozyme with RNA replicase activity, step at which information-driven Darwinian evolution would be triggered. PMID:19318464

Integrated topology and shape optimization in structural design

NASA Technical Reports Server (NTRS)

Bremicker, M.; Chirehdast, M.; Kikuchi, N.; Papalambros, P. Y.

1990-01-01

Structural optimization procedures usually start from a given design topology and vary its proportions or boundary shapes to achieve optimality under various constraints. Two different categories of structural optimization are distinguished in the literature, namely sizing and shape optimization. A major restriction in both cases is that the design topology is considered fixed and given. Questions concerning the general layout of a design (such as whether a truss or a solid structure should be used) as well as more detailed topology features (e.g., the number and connectivities of bars in a truss or the number of holes in a solid) have to be resolved by design experience before formulating the structural optimization model. Design quality of an optimized structure still depends strongly on engineering intuition. This article presents a novel approach for initiating formal structural optimization at an earlier stage, where the design topology is rigorously generated in addition to selecting shape and size dimensions. A three-phase design process is discussed: an optimal initial topology is created by a homogenization method as a gray level image, which is then transformed to a realizable design using computer vision techniques; this design is then parameterized and treated in detail by sizing and shape optimization. A fully automated process is described for trusses. Optimization of two dimensional solid structures is also discussed. Several application-oriented examples illustrate the usefulness of the proposed methodology.

Flaws detection and localization in weld structure using the topological energy method

NASA Astrophysics Data System (ADS)

Lubeigt, Emma; Mensah, Serge; Rakotonarivo, Sandrine; Chaix, Jean-François; Gobillot, Gilles; Baqué, François

2017-02-01

The non-destructive testing of austenitic welds using ultrasound plays an important role in the assessment of the structural integrity and safety of critical structures in a nuclear reactor. The bedspring and the deck are complex welded structures of very restricted access; the ability to reliably detect and locate defects like cracks is therefore a difficult challenge. Ultrasonic testing is a well-recognized non-invasive technique which exhibits high characterization performances in homogeneous media (steel). However, its capabilities are hampered when operating in heterogeneous and anisotropic austenitic welds because of deviation and splitting of the ultrasonic beam. In order to rise to this important challenge, a model-based method is proposed, which takes into account a prior knowledge corresponding to the welding procedure specifications that condition the austenitic grains orientation within the weld and thus the wave propagation. The topological imaging method implemented is a differential approach which, compares signals from the reference defect-free medium to the inspected medium. It relies on combinations of two computed ultrasonic fields, one forward and one adjoint. Numerical simulations and experiments have been carried out to validate the practical relevance of this approach to detect and locate a flaw in a weld.

Self-assembly of knots and links

NASA Astrophysics Data System (ADS)

Orlandini, Enzo; Polles, Guido; Marenduzzo, Davide; Micheletti, Cristian

2017-03-01

Guiding the self-assembly of identical building blocks towards complex three-dimensional structures with a set of desired properties is a major goal in material science, chemistry and physics. A particularly challenging problem, especially explored in synthetic chemistry, is that of self-assembling closed structures with a target topology starting by simple geometrical templates. Here we overview and revisit recent advancements, based on stochastic simulations, where the geometry of rigid helical templates with functionalised sticky ends has been designed for self-assembling efficiently and reproducibly into a wide range of three-dimensional closed structures. Notably, these include non trivial topologies of links and knots, including the 819 knot that we had predicted to be highly encodable and that has only recently been obtained experimentally. By appropriately tuning the parameters that define the template shape, we show that, for fixed concentration of templates, the assembly process can be directed towards the formation of specific knotted and linked structures such as the trefoils, pentafoil knots, Hopf and Solomon links. More exotic and unexpected knots and links are also found. Our results should be relevant to the design of new protocols that can both increase and broaden the population of synthetise molecular knots and catenanes.

Neural Representation of Spatial Topology in the Rodent Hippocampus

PubMed Central

Chen, Zhe; Gomperts, Stephen N.; Yamamoto, Jun; Wilson, Matthew A.

2014-01-01

Pyramidal cells in the rodent hippocampus often exhibit clear spatial tuning in navigation. Although it has been long suggested that pyramidal cell activity may underlie a topological code rather than a topographic code, it remains unclear whether an abstract spatial topology can be encoded in the ensemble spiking activity of hippocampal place cells. Using a statistical approach developed previously, we investigate this question and related issues in greater details. We recorded ensembles of hippocampal neurons as rodents freely foraged in one and two-dimensional spatial environments, and we used a “decode-to-uncover” strategy to examine the temporally structured patterns embedded in the ensemble spiking activity in the absence of observed spatial correlates during periods of rodent navigation or awake immobility. Specifically, the spatial environment was represented by a finite discrete state space. Trajectories across spatial locations (“states”) were associated with consistent hippocampal ensemble spiking patterns, which were characterized by a state transition matrix. From this state transition matrix, we inferred a topology graph that defined the connectivity in the state space. In both one and two-dimensional environments, the extracted behavior patterns from the rodent hippocampal population codes were compared against randomly shuffled spike data. In contrast to a topographic code, our results support the efficiency of topological coding in the presence of sparse sample size and fuzzy space mapping. This computational approach allows us to quantify the variability of ensemble spiking activity, to examine hippocampal population codes during off-line states, and to quantify the topological complexity of the environment. PMID:24102128

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

PubMed

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.

Ligand Shaping in Induced Fit Docking of MraY Inhibitors. Polynomial Discriminant and Laplacian Operator as Biological Activity Descriptors

PubMed Central

Diudea, Mircea V.; Putz, Mihai V.

2017-01-01

Docking—i.e., interaction of a small molecule (ligand) with a proteic structure (receptor)—represents the ground of drug action mechanism of the vast majority of bioactive chemicals. Ligand and receptor accommodate their geometry and energy, within this interaction, in the benefit of receptor–ligand complex. In an induced fit docking, the structure of ligand is most susceptible to changes in topology and energy, comparative to the receptor. These changes can be described by manifold hypersurfaces, in terms of polynomial discriminant and Laplacian operator. Such topological surfaces were represented for each MraY (phospho-MurNAc-pentapeptide translocase) inhibitor, studied before and after docking with MraY. Binding affinities of all ligands were calculated by this procedure. For each ligand, Laplacian and polynomial discriminant were correlated with the ligand minimum inhibitory concentration (MIC) retrieved from literature. It was observed that MIC is correlated with Laplacian and polynomial discriminant. PMID:28653980

Effects of behavioral patterns and network topology structures on Parrondo’s paradox

PubMed Central

Ye, Ye; Cheong, Kang Hao; Cen, Yu-wan; Xie, Neng-gang

2016-01-01

A multi-agent Parrondo’s model based on complex networks is used in the current study. For Parrondo’s game A, the individual interaction can be categorized into five types of behavioral patterns: the Matthew effect, harmony, cooperation, poor-competition-rich-cooperation and a random mode. The parameter space of Parrondo’s paradox pertaining to each behavioral pattern, and the gradual change of the parameter space from a two-dimensional lattice to a random network and from a random network to a scale-free network was analyzed. The simulation results suggest that the size of the region of the parameter space that elicits Parrondo’s paradox is positively correlated with the heterogeneity of the degree distribution of the network. For two distinct sets of probability parameters, the microcosmic reasons underlying the occurrence of the paradox under the scale-free network are elaborated. Common interaction mechanisms of the asymmetric structure of game B, behavioral patterns and network topology are also revealed. PMID:27845430

Effects of behavioral patterns and network topology structures on Parrondo’s paradox

NASA Astrophysics Data System (ADS)

Ye, Ye; Cheong, Kang Hao; Cen, Yu-Wan; Xie, Neng-Gang

2016-11-01

A multi-agent Parrondo’s model based on complex networks is used in the current study. For Parrondo’s game A, the individual interaction can be categorized into five types of behavioral patterns: the Matthew effect, harmony, cooperation, poor-competition-rich-cooperation and a random mode. The parameter space of Parrondo’s paradox pertaining to each behavioral pattern, and the gradual change of the parameter space from a two-dimensional lattice to a random network and from a random network to a scale-free network was analyzed. The simulation results suggest that the size of the region of the parameter space that elicits Parrondo’s paradox is positively correlated with the heterogeneity of the degree distribution of the network. For two distinct sets of probability parameters, the microcosmic reasons underlying the occurrence of the paradox under the scale-free network are elaborated. Common interaction mechanisms of the asymmetric structure of game B, behavioral patterns and network topology are also revealed.

Fabrication of meso- and nano-scale structures on surfaces of chalcogenide semiconductors by surface hydrodynamic interference patterning

NASA Astrophysics Data System (ADS)

Bilanych, V.; Komanicky, V.; Lacková, M.; Feher, A.; Kuzma, V.; Rizak, V.

2015-10-01

We observe the change of surface relief on amorphous Ge-As-Se thin films after irradiation with an electron beam. The beam softens the glass and induces various topological surface changes in the irradiated area. The film relief change depends on the film thickness, deposited charge, and film composition. Various structures are formed: Gausian-like cones, extremely sharp Taylor cones, deep craters, and craters with large spires grown on the side. Our investigation shows that these effects can be at least partially a result of electro-hydrodynamic material flow, but the observed phenomena are likely more complex. When we irradiated structural patterns formed by the electron beam with a red laser beam, we could not only fully relax the produced patterns, but also form very complex and intricate superstructures. These organized meso- and nano-scale structures are formed by a combination of photo-induced structural relaxation, light interference on structures fabricated by the e-beam, and photo-induced material flow.

Hidden Connectivity in Networks with Vulnerable Classes of Nodes

NASA Astrophysics Data System (ADS)

Krause, Sebastian M.; Danziger, Michael M.; Zlatić, Vinko

2016-10-01

In many complex systems representable as networks, nodes can be separated into different classes. Often these classes can be linked to a mutually shared vulnerability. Shared vulnerabilities may be due to a shared eavesdropper or correlated failures. In this paper, we show the impact of shared vulnerabilities on robust connectivity and how the heterogeneity of node classes can be exploited to maintain functionality by utilizing multiple paths. Percolation is the field of statistical physics that is generally used to analyze connectivity in complex networks, but in its existing forms, it cannot treat the heterogeneity of multiple vulnerable classes. To analyze the connectivity under these constraints, we describe each class as a color and develop a "color-avoiding" percolation. We present an analytic theory for random networks and a numerical algorithm for all networks, with which we can determine which nodes are color-avoiding connected and whether the maximal set percolates in the system. We find that the interaction of topology and color distribution implies a rich critical behavior, with critical values and critical exponents depending both on the topology and on the color distribution. Applying our physics-based theory to the Internet, we show how color-avoiding percolation can be used as the basis for new topologically aware secure communication protocols. Beyond applications to cybersecurity, our framework reveals a new layer of hidden structure in a wide range of natural and technological systems.

Gas adsorption/separation properties of metal directed self-assembly of two coordination polymers with 5-nitroisophthalate

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

Arıcı, Mürsel; Yeşilel, Okan Zafer, E-mail: yesilel@ogu.edu.tr; Keskin, Seda

2014-02-15

Two new coordination polymers, namely, [Co(µ-nip)(µ-bpe)]{sub n} (1) and [Zn(µ-nip)(µ-bpe)]{sub n} (2) (nip: 5-nitroisophthalate, bpe: 1,2-bis(4-pyridyl)ethane) were hydrothermally synthesized and structurally characterized by single crystal X-ray diffraction, IR spectroscopy, elemental analysis and thermal analysis. Moreover, atomically detailed simulation studies of complex 2 for CO{sub 2}/CH{sub 4} adsorption and separation were performed. Complex 1 consists of two dimensional (2D) (4,4) grid networks with the point symbol of 4{sup 4}.6{sup 2}. Complex 2 exhibits a 3-fold interpenetrating 3D framework with 6{sup 5}.8-dmp topology. Thermal properties of the complexes showed that both complexes were stable over 320 °C. Simulation studies demonstrated that complexmore » 2 can separate CO{sub 2} from CH{sub 4} at low pressures at 273 K. - Graphical abstract: In this study, two new coordination polymers, namely, [Co(µ-nip)(µ-bpe)]{sub n} (1) and [Zn(µ-nip)(µ-bpe)]{sub n} (2) (nip: 5-nitroisophthalate, bpe: 1,2-bis(4-pyridyl)ethane) were hydrothermally synthesized and structurally characterized by single crystal X-ray diffraction, IR spectroscopy, elemental analysis and thermal analysis. Moreover, atomically detailed simulation studies of complex 2 for CO{sub 2}/CH{sub 4} adsorption and separation were performed. Complex 1 consists of two dimensional (2D) (4,4) grid networks with the point symbol of 4{sup 4}.6{sup 2}. Complex 2 exhibits a 3-fold interpenetrating 3D framework with 6{sup 5}.8-dmp topology. Simulation studies demonstrated that complex 2 can separate CO{sub 2} from CH{sub 4} at low pressures at 273 K. Display Omitted - Highlights: • Two new coordination polymers with 5-nitroisophthalate and 1,2-bis(4-pyridyl)ethane. • Atomically detailed simulation studies of the complexes. • Complex 2 can be proposed as molecular sieve to separate CO{sub 2} from CH{sub 4} at low pressures.« less

The topological requirements for robust perfect adaptation in networks of any size.

PubMed

Araujo, Robyn P; Liotta, Lance A

2018-05-01

Robustness, and the ability to function and thrive amid changing and unfavorable environments, is a fundamental requirement for living systems. Until now it has been an open question how large and complex biological networks can exhibit robust behaviors, such as perfect adaptation to a variable stimulus, since complexity is generally associated with fragility. Here we report that all networks that exhibit robust perfect adaptation (RPA) to a persistent change in stimulus are decomposable into well-defined modules, of which there exist two distinct classes. These two modular classes represent a topological basis for all RPA-capable networks, and generate the full set of topological realizations of the internal model principle for RPA in complex, self-organizing, evolvable bionetworks. This unexpected result supports the notion that evolutionary processes are empowered by simple and scalable modular design principles that promote robust performance no matter how large or complex the underlying networks become.

Topology, structures, and energy landscapes of human chromosomes

PubMed Central

Zhang, Bin; Wolynes, Peter G.

2015-01-01

Chromosome conformation capture experiments provide a rich set of data concerning the spatial organization of the genome. We use these data along with a maximum entropy approach to derive a least-biased effective energy landscape for the chromosome. Simulations of the ensemble of chromosome conformations based on the resulting information theoretic landscape not only accurately reproduce experimental contact probabilities, but also provide a picture of chromosome dynamics and topology. The topology of the simulated chromosomes is probed by computing the distribution of their knot invariants. The simulated chromosome structures are largely free of knots. Topologically associating domains are shown to be crucial for establishing these knotless structures. The simulated chromosome conformations exhibit a tendency to form fibril-like structures like those observed via light microscopy. The topologically associating domains of the interphase chromosome exhibit multistability with varying liquid crystalline ordering that may allow discrete unfolding events and the landscape is locally funneled toward “ideal” chromosome structures that represent hierarchical fibrils of fibrils. PMID:25918364

Optimizing topological cascade resilience based on the structure of terrorist networks.

PubMed

Gutfraind, Alexander

2010-11-10

Complex socioeconomic networks such as information, finance and even terrorist networks need resilience to cascades--to prevent the failure of a single node from causing a far-reaching domino effect. We show that terrorist and guerrilla networks are uniquely cascade-resilient while maintaining high efficiency, but they become more vulnerable beyond a certain threshold. We also introduce an optimization method for constructing networks with high passive cascade resilience. The optimal networks are found to be based on cells, where each cell has a star topology. Counterintuitively, we find that there are conditions where networks should not be modified to stop cascades because doing so would come at a disproportionate loss of efficiency. Implementation of these findings can lead to more cascade-resilient networks in many diverse areas.

Tuning zinc(II) coordination architectures by rigid long bis(triazole) and different carboxylates: Synthesis, structures and fluorescence properties

NASA Astrophysics Data System (ADS)

Wang, Xiao-xiao; Li, Zuo-xi; Yu, Baoyi; Van Hecke, Kristof; Cui, Guang-hua

2015-10-01

Three metal-organic coordination polymers containing rigid bis(triazole) ligand, namely, [Zn1.5(btb)(nbta)(H2O)]n (1), {[Zn(btb)(3-nph)]·(H2O)}n (2) and [Zn(btb)(4-nph)]n (3) (btb = 4,4‧-bis(1,2,4-triazolyl-1-yl)-biphenyl, 3-H2nph = 3-nitrophthalic acid, H3nbta = 5-nitro-1,2,3-benzenetricarboxylic acid, and 4-H2nph = 4-nitrophthalic acid) were synthesized under hydrothermal conditions and structurally characterized by X-ray single-crystal diffraction. Complex 1 possesses an interesting 3D coordination framework with a rarely binodal (4,4)-connected frl topological structure. Complexes 2 and 3 exhibit similiar 2D (4,4) grid layers with different point symbol (44 · 64) in 2 and (44 · 62) in 3. Furthermore, thermal stability of these compounds has been discussed. Complexes 1-3 exhibit strong solid-state fluorescence at room temperature in solid state.

Passivity of Directed and Undirected Complex Dynamical Networks With Adaptive Coupling Weights.

PubMed

Wang, Jin-Liang; Wu, Huai-Ning; Huang, Tingwen; Ren, Shun-Yan; Wu, Jigang

2017-08-01

A complex dynamical network consisting of N identical neural networks with reaction-diffusion terms is considered in this paper. First, several passivity definitions for the systems with different dimensions of input and output are given. By utilizing some inequality techniques, several criteria are presented, ensuring the passivity of the complex dynamical network under the designed adaptive law. Then, we discuss the relationship between the synchronization and output strict passivity of the proposed network model. Furthermore, these results are extended to the case when the topological structure of the network is undirected. Finally, two examples with numerical simulations are provided to illustrate the correctness and effectiveness of the proposed results.

Dynamo action and magnetic activity during the pre-main sequence: Influence of rotation and structural changes

NASA Astrophysics Data System (ADS)

Emeriau-Viard, Constance; Brun, Allan Sacha

2017-10-01

During the PMS, structure and rotation rate of stars evolve significantly. We wish to assess the consequences of these drastic changes on stellar dynamo, internal magnetic field topology and activity level by mean of HPC simulations with the ASH code. To answer this question, we develop 3D MHD simulations that represent specific stages of stellar evolution along the PMS. We choose five different models characterized by the radius of their radiative zone following an evolutionary track, from 1 Myr to 50 Myr, computed by a 1D stellar evolution code. We introduce a seed magnetic field in the youngest model and then we spread it through all simulations. First of all, we study the consequences that the increase of rotation rate and the change of geometry of the convective zone have on the dynamo field that exists in the convective envelop. The magnetic energy increases, the topology of the magnetic field becomes more complex and the axisymmetric magnetic field becomes less predominant as the star ages. The computation of the fully convective MHD model shows that a strong dynamo develops with a ratio of magnetic to kinetic energy reaching equipartition and even super-equipartition states in the faster rotating cases. Magnetic fields resulting from our MHD simulations possess a mixed poloidal-toroidal topology with no obvious dominant component. We also study the relaxation of the vestige dynamo magnetic field within the radiative core and found that it satisfies stability criteria. Hence it does not experience a global reconfiguration and instead slowly relaxes by retaining its mixed poloidal-toroidal topology.

The relations between network-operation and topological-property in a scale-free and small-world network with community structure

NASA Astrophysics Data System (ADS)

Ma, Fei; Yao, Bing

2017-10-01

It is always an open, demanding and difficult task for generating available model to simulate dynamical functions and reveal inner principles from complex systems and networks. In this article, due to lots of real-life and artificial networks are built from series of simple and small groups (components), we discuss some interesting and helpful network-operation to generate more realistic network models. In view of community structure (modular topology), we present a class of sparse network models N(t , m) . At the moment, we capture the fact the N(t , 4) has not only scale-free feature, which means that the probability that a randomly selected vertex with degree k decays as a power-law, following P(k) ∼k-γ, where γ is the degree exponent, but also small-world property, which indicates that the typical distance between two uniform randomly chosen vertices grows proportionally to logarithm of the order of N(t , 4) , namely, relatively shorter diameter and lower average path length, simultaneously displays higher clustering coefficient. Next, as a new topological parameter correlating to reliability, synchronization capability and diffusion properties of networks, the number of spanning trees over a network is studied in more detail, an exact analytical solution for the number of spanning trees of the N(t , 4) is obtained. Based on the network-operation, part hub-vertex linking with each other will be helpful for structuring various network models and investigating the rules related with real-life networks.

Structure-topology-property correlations of sodium phosphosilicate glasses.

PubMed

Hermansen, Christian; Guo, Xiaoju; Youngman, Randall E; Mauro, John C; Smedskjaer, Morten M; Yue, Yuanzheng

2015-08-14

In this work, we investigate the correlations among structure, topology, and properties in a series of sodium phosphosilicate glasses with [SiO2]/[SiO2 + P2O5] ranging from 0 to 1. The network structure is characterized by (29)Si and (31)P magic-angle spinning nuclear magnetic resonance and Raman spectroscopy. The results show the formation of six-fold coordinated silicon species in phosphorous-rich glasses. Based on the structural data, we propose a formation mechanism of the six-fold coordinated silicon, which is used to develop a quantitative structural model for predicting the speciation of the network forming units as a function of chemical composition. The structural model is then used to establish a temperature-dependent constraint description of phosphosilicate glass topology that enables prediction of glass transition temperature, liquid fragility, and indentation hardness. The topological constraint model provides insight into structural origin of the mixed network former effect in phosphosilicate glasses.

Inferring Network Controls from Topology Using the Chomp Database

DTIC Science & Technology

2015-12-03

AFRL-AFOSR-VA-TR-2016-0033 INFERRING NETWORK CONTROLS FROM TOPOLOGY USING THE CHOMP DATABASE John Harer DUKE UNIVERSITY Final Report 12/03/2015...INFERRING NETWORK CONTROLS FROM TOPOLOGY USING THE CHOMP DATABASE 5a. CONTRACT NUMBER 5b. GRANT NUMBER FA9550-10-1-0436 5c. PROGRAM ELEMENT NUMBER 6...area of Topological Data Analysis (TDA) and it’s application to dynamical systems. The role of this work in the Complex Networks program is based on

Topological Quantum Information Processing Mediated Via Hybrid Topogical Insulator Structures

DTIC Science & Technology

2014-03-28

formation, manipulation, entanglement and detection of Majorana fermions in diamond-topological insulator - superconductor heterojunctions. Furthermore...between Superconductors and Topological Insulators Recent advances have revealed a new type of information processing, topological quantum...Topological Insulator - Superconductor Heterostructures," Physical Review B 84, 144507 (2011). 7 Hsiang-Hsuan Hung, Pouyan Ghaemi, Taylor L

Three phenanthroline–metal complexes with topologically similar but geometrically different conformations

PubMed Central

Harvey, Miguel Angel; Suarez, Sebastián; Baggio, Ricardo

2016-01-01

The structures of three related complexes of general formula M(pds)(nab)2 [pds is the peroxodi­sulfate anion and nab is an nitro­gen-containing aromatic base], viz. bis(2,9-dimethyl-1,10-phenanthroline-κ2 N,N′)(peroxodi­sulfato-κ2 O,O′)cadmium, [Cd(S2O8)(C14H12N2)2], (V), bis­(3,4,7,8-tetra­methy-1,10-phenanthroline-κ2 N,N′)(peroxodi­sulfato-κ2 O,O′)zinc, [Zn(S2O8)(C16H16N2)2], (VI), and bis­(3,4,7,8-tetra­methy-1,10-phenanthroline-κ2 N,N′)(peroxodi­sulfato-κ2 O,O′)cadmium, [Cd(S2O8)(C16H16N2)2], (VII), present the same topological coordination, with three chelating ligands in an MN4O2 polyhedron. The main difference resides in the fact that the first two complexes are bis­ected by a crystallographic twofold axis, thus providing a symmetrical environment to the cation, while in the third one this symmetry is disrupted into a clearly unsymmetrical disposition, probably by way of an unusually strong intra­molecular C—H⋯O hydrogen bond. The situation is compared with similar inter­actions in the literature. The structure of (V) is based on a redetermination in the correct space group C2/c of the structure originally described in the Cc space group [Harvey et al. (2001). Aust. J. Chem. 54, 307–311; Marsh (2004 ▸). Acta Cryst. B60, 252–253]. PMID:27840713

Real topological entropy versus metric entropy for birational measure-preserving transformations

NASA Astrophysics Data System (ADS)

Abarenkova, N.; Anglès d'Auriac, J.-Ch.; Boukraa, S.; Maillard, J.-M.

2000-10-01

We consider a family of birational measure-preserving transformations of two complex variables, depending on one parameter for which simple rational expressions for the dynamical zeta function have been conjectured, together with an equality between the topological entropy and the logarithm of the Arnold complexity (divided by the number of iterations). Similar results have been obtained for the adaptation of these two concepts to dynamical systems of real variables, yielding to introduce a “real topological entropy” and a “real Arnold complexity”. We try to compare, here, the Kolmogorov-Sinai metric entropy and this real Arnold complexity, or real topological entropy, on this particular example of a one-parameter dependent birational transformation of two variables. More precisely, we analyze, using an infinite precision calculation, the Lyapunov characteristic exponents for various values of the parameter of the birational transformation, in order to compare these results with the ones for the real Arnold complexity. We find a quite surprising result: for this very birational example, and, in fact, for a large set of birational measure-preserving mappings generated by involutions, the Lyapunov characteristic exponents seem to be equal to zero or, at least, extremely small, for all the orbits we have considered, and for all values of the parameter. Birational measure-preserving transformations, generated by involutions, could thus allow to better understand the difference between the topological description and the probabilistic description of discrete dynamical systems. Many birational measure-preserving transformations, generated by involutions, seem to provide examples of discrete dynamical systems which can be topologically chaotic while they are metrically almost quasi-periodic. Heuristically, this can be understood as a consequence of the fact that their orbits seem to form some kind of “transcendental foliation” of the two-dimensional space of variables.

Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

NASA Astrophysics Data System (ADS)

Kadioglu, Yelda; Kilic, Sevket Berkay; Demirci, Salih; Aktürk, O. Üzengi; Aktürk, Ethem; Ciraci, Salim

2017-12-01

This paper reveals how the electronic structure, magnetic structure, and topological phase of two-dimensional (2D), single-layer structures of bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure of bismuth, named h-bismuthene, exhibits nontrivial band topology. We then investigated interactions between single foreign adatoms and bismuthene structures, which comprise stability, bonding, electronic structure, and magnetic structures. Localized states in diverse locations of the band gap and resonant states in band continua of bismuthene are induced upon the adsorption of different adatoms, which modify electronic and magnetic properties. Specific adatoms result in reconstruction around the adsorption site. Single vacancies and divacancies can form readily in bismuthene structures and remain stable at high temperatures. Through rebondings, Stone-Whales-type defects are constructed by divacancies, which transform into a large hole at high temperature. Like adsorbed adatoms, vacancies induce also localized gap states, which can be eliminated through rebondings in divacancies. We also showed that not only the optical and magnetic properties, but also the topological features of pristine h-bismuthene can be modified by point defects. The modification of the topological features depends on the energies of localized states and also on the strength of coupling between point defects.

Topological structure dynamics revealing collective evolution in active nematics

PubMed Central

Shi, Xia-qing; Ma, Yu-qiang

2013-01-01

Topological defects frequently emerge in active matter like bacterial colonies, cytoskeleton extracts on substrates, self-propelled granular or colloidal layers and so on, but their dynamical properties and the relations to large-scale organization and fluctuations in these active systems are seldom touched. Here we reveal, through a simple model for active nematics using self-driven hard elliptic rods, that the excitation, annihilation and transportation of topological defects differ markedly from those in non-active media. These dynamical processes exhibit strong irreversibility in active nematics in the absence of detailed balance. Moreover, topological defects are the key factors in organizing large-scale dynamic structures and collective flows, resulting in multi-spatial temporal effects. These findings allow us to control the self-organization of active matter through topological structures. PMID:24346733

Common neighbours and the local-community-paradigm for topological link prediction in bipartite networks

NASA Astrophysics Data System (ADS)

Daminelli, Simone; Thomas, Josephine Maria; Durán, Claudio; Vittorio Cannistraci, Carlo

2015-11-01

Bipartite networks are powerful descriptions of complex systems characterized by two different classes of nodes and connections allowed only across but not within the two classes. Unveiling physical principles, building theories and suggesting physical models to predict bipartite links such as product-consumer connections in recommendation systems or drug-target interactions in molecular networks can provide priceless information to improve e-commerce or to accelerate pharmaceutical research. The prediction of nonobserved connections starting from those already present in the topology of a network is known as the link-prediction problem. It represents an important subject both in many-body interaction theory in physics and in new algorithms for applied tools in computer science. The rationale is that the existing connectivity structure of a network can suggest where new connections can appear with higher likelihood in an evolving network, or where nonobserved connections are missing in a partially known network. Surprisingly, current complex network theory presents a theoretical bottle-neck: a general framework for local-based link prediction directly in the bipartite domain is missing. Here, we overcome this theoretical obstacle and present a formal definition of common neighbour index and local-community-paradigm (LCP) for bipartite networks. As a consequence, we are able to introduce the first node-neighbourhood-based and LCP-based models for topological link prediction that utilize the bipartite domain. We performed link prediction evaluations in several networks of different size and of disparate origin, including technological, social and biological systems. Our models significantly improve topological prediction in many bipartite networks because they exploit local physical driving-forces that participate in the formation and organization of many real-world bipartite networks. Furthermore, we present a local-based formalism that allows to intuitively implement neighbourhood-based link prediction entirely in the bipartite domain.

Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.

PubMed

Pérez-Garrido, Alfonso; Morales Helguera, Aliuska; Abellán Guillén, Adela; Cordeiro, M Natália D S; Garrido Escudero, Amalio

2009-01-15

This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation, and an efficient variable selection procedure, like the Genetic Algorithm, led to models with satisfactory global accuracy and predictivity. But the best-final QSAR model is based on Topological descriptors meanwhile offering a reasonable interpretation. This QSAR model was able to explain ca. 84% of the variance in the experimental activity, and displayed very good internal cross-validation statistics and predictivity on external data. It shows that the driving forces for CD complexation are mainly hydrophobic and steric (van der Waals) interactions. Thus, the results of our study provide a valuable tool for future screening and priority testing of beta-CDs guest molecules.

Robust manipulation of light using topologically protected plasmonic modes.

PubMed

Liu, Chenxu; Gurudev Dutt, M V; Pekker, David

2018-02-05

We propose using a topological plasmonic crystal structure composed of an array of nearly parallel nanowires with unequal spacing for manipulating light. In the paraxial approximation, the Helmholtz equation that describes the propagation of light along the nanowires maps onto the Schrödinger equation of the Su-Schrieffer-Heeger (SSH) model. Using a full three-dimensional finite difference time domain solution of the Maxwell equations, we verify the existence of topological defect modes, with sub-wavelength localization, bound to domain walls of the plasmonic crystal. We show that by manipulating domain walls we can construct spatial mode filters that couple bulk modes to topological defect modes, and topological beam-splitters that couple two topological defect modes. Finally, we show that the structures are tolerant to fabrication errors with an inverse length-scale smaller than the topological band gap.

A quantitative approach to the topology of large-scale structure. [for galactic clustering computation

NASA Technical Reports Server (NTRS)

Gott, J. Richard, III; Weinberg, David H.; Melott, Adrian L.

1987-01-01

A quantitative measure of the topology of large-scale structure: the genus of density contours in a smoothed density distribution, is described and applied. For random phase (Gaussian) density fields, the mean genus per unit volume exhibits a universal dependence on threshold density, with a normalizing factor that can be calculated from the power spectrum. If large-scale structure formed from the gravitational instability of small-amplitude density fluctuations, the topology observed today on suitable scales should follow the topology in the initial conditions. The technique is illustrated by applying it to simulations of galaxy clustering in a flat universe dominated by cold dark matter. The technique is also applied to a volume-limited sample of the CfA redshift survey and to a model in which galaxies reside on the surfaces of polyhedral 'bubbles'. The topology of the evolved mass distribution and 'biased' galaxy distribution in the cold dark matter models closely matches the topology of the density fluctuations in the initial conditions. The topology of the observational sample is consistent with the random phase, cold dark matter model.

Multilayer Joint Gait-Pose Manifolds for Human Gait Motion Modeling.

PubMed

Ding, Meng; Fan, Guolian

2015-11-01

We present new multilayer joint gait-pose manifolds (multilayer JGPMs) for complex human gait motion modeling, where three latent variables are defined jointly in a low-dimensional manifold to represent a variety of body configurations. Specifically, the pose variable (along the pose manifold) denotes a specific stage in a walking cycle; the gait variable (along the gait manifold) represents different walking styles; and the linear scale variable characterizes the maximum stride in a walking cycle. We discuss two kinds of topological priors for coupling the pose and gait manifolds, i.e., cylindrical and toroidal, to examine their effectiveness and suitability for motion modeling. We resort to a topologically-constrained Gaussian process (GP) latent variable model to learn the multilayer JGPMs where two new techniques are introduced to facilitate model learning under limited training data. First is training data diversification that creates a set of simulated motion data with different strides. Second is the topology-aware local learning to speed up model learning by taking advantage of the local topological structure. The experimental results on the Carnegie Mellon University motion capture data demonstrate the advantages of our proposed multilayer models over several existing GP-based motion models in terms of the overall performance of human gait motion modeling.

Laplace-Beltrami Eigenvalues and Topological Features of Eigenfunctions for Statistical Shape Analysis

PubMed Central

Reuter, Martin; Wolter, Franz-Erich; Shenton, Martha; Niethammer, Marc

2009-01-01

This paper proposes the use of the surface based Laplace-Beltrami and the volumetric Laplace eigenvalues and -functions as shape descriptors for the comparison and analysis of shapes. These spectral measures are isometry invariant and therefore allow for shape comparisons with minimal shape pre-processing. In particular, no registration, mapping, or remeshing is necessary. The discriminatory power of the 2D surface and 3D solid methods is demonstrated on a population of female caudate nuclei (a subcortical gray matter structure of the brain, involved in memory function, emotion processing, and learning) of normal control subjects and of subjects with schizotypal personality disorder. The behavior and properties of the Laplace-Beltrami eigenvalues and -functions are discussed extensively for both the Dirichlet and Neumann boundary condition showing advantages of the Neumann vs. the Dirichlet spectra in 3D. Furthermore, topological analyses employing the Morse-Smale complex (on the surfaces) and the Reeb graph (in the solids) are performed on selected eigenfunctions, yielding shape descriptors, that are capable of localizing geometric properties and detecting shape differences by indirectly registering topological features such as critical points, level sets and integral lines of the gradient field across subjects. The use of these topological features of the Laplace-Beltrami eigenfunctions in 2D and 3D for statistical shape analysis is novel. PMID:20161035

Visualization of Morse connection graphs for topologically rich 2D vector fields.

PubMed

Szymczak, Andrzej; Sipeki, Levente

2013-12-01

Recent advances in vector field topologymake it possible to compute its multi-scale graph representations for autonomous 2D vector fields in a robust and efficient manner. One of these representations is a Morse Connection Graph (MCG), a directed graph whose nodes correspond to Morse sets, generalizing stationary points and periodic trajectories, and arcs - to trajectories connecting them. While being useful for simple vector fields, the MCG can be hard to comprehend for topologically rich vector fields, containing a large number of features. This paper describes a visual representation of the MCG, inspired by previous work on graph visualization. Our approach aims to preserve the spatial relationships between the MCG arcs and nodes and highlight the coherent behavior of connecting trajectories. Using simulations of ocean flow, we show that it can provide useful information on the flow structure. This paper focuses specifically on MCGs computed for piecewise constant (PC) vector fields. In particular, we describe extensions of the PC framework that make it more flexible and better suited for analysis of data on complex shaped domains with a boundary. We also describe a topology simplification scheme that makes our MCG visualizations less ambiguous. Despite the focus on the PC framework, our approach could also be applied to graph representations or topological skeletons computed using different methods.

Decoding the conformation-linked functional properties of nucleic acids by the use of computational tools.

PubMed

Iacovelli, Federico; Falconi, Mattia

2015-09-01

DNA and RNA are large and flexible polymers selected by nature to transmit information. The most common DNA three-dimensional structure is represented by the double helix, but this biopolymer is extremely flexible and polymorphic, and can easily change its conformation to adapt to different interactions and purposes. DNA can also adopt singular topologies, giving rise, for instance, to supercoils, formed because of the limited free rotation of the DNA domain flanking a replication or transcription complex. Our understanding of the importance of these unusual or transient structures is growing, as recent studies of DNA topology, supercoiling, knotting and linking have shown that the geometric changes can drive, or strongly influence, the interactions between protein and DNA, so altering its own metabolism. On the other hand, the unique self-recognition properties of DNA, determined by the strict Watson-Crick rules of base pairing, make this material ideal for the creation of self-assembling, predesigned nanostructures. The construction of such structures is one of the main focuses of the thriving area of DNA nanotechnology, where several assembly strategies have been employed to build increasingly complex DNA nanostructures. DNA nanodevices can have direct applications in biomedicine, but also in the materials science field, requiring the immersion of DNA in an environment far from the physiological one. Crucial help in the understanding and planning of natural and artificial nanostructures is given by modern computer simulation techniques, which are able to provide a reliable structural and dynamic description of nucleic acids. © 2015 FEBS.

Control Centrality and Hierarchical Structure in Complex Networks

PubMed Central

Liu, Yang-Yu; Slotine, Jean-Jacques; Barabási, Albert-László

2012-01-01

We introduce the concept of control centrality to quantify the ability of a single node to control a directed weighted network. We calculate the distribution of control centrality for several real networks and find that it is mainly determined by the network’s degree distribution. We show that in a directed network without loops the control centrality of a node is uniquely determined by its layer index or topological position in the underlying hierarchical structure of the network. Inspired by the deep relation between control centrality and hierarchical structure in a general directed network, we design an efficient attack strategy against the controllability of malicious networks. PMID:23028542

Analysis of the structure of complex networks at different resolution levels

NASA Astrophysics Data System (ADS)

Arenas, A.; Fernández, A.; Gómez, S.

2008-05-01

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 Barthélemy 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.

Magnetic Doppler imaging of 53 Camelopardalis in all four Stokes parameters

NASA Astrophysics Data System (ADS)

Kochukhov, O.; Bagnulo, S.; Wade, G. A.; Sangalli, L.; Piskunov, N.; Landstreet, J. D.; Petit, P.; Sigut, T. A. A.

2004-02-01

We present the first investigation of the structure of the stellar surface magnetic field using line profiles in all four Stokes parameters. We extract the information about the magnetic field geometry and abundance distributions of the chemically peculiar star 53 Cam by modelling time-series of high-resolution spectropolarimetric observations with the help of a new magnetic Doppler imaging code. This combination of the unique four Stokes parameter data and state-of-the-art magnetic imaging technique makes it possible to infer the stellar magnetic field topology directly from the rotational variability of the Stokes spectra. In the magnetic imaging of 53 Cam we discard the traditional multipolar assumptions about the structure of magnetic fields in Ap stars and explore the stellar magnetic topology without introducing any global a priori constraints on the field structure. The complex magnetic model of 53 Cam derived with our magnetic Doppler imaging method achieves a good fit to the observed intensity, circular and linear polarization profiles of strong magnetically sensitive Fe II spectral lines. Such an agreement between observations and model predictions was not possible with any earlier multipolar magnetic models, based on modelling Stokes I spectra and fitting surface averaged magnetic observables (e.g., longitudinal field, magnetic field modulus, etc.). Furthermore, we demonstrate that even the direct inversion of the four Stokes parameters of 53 Cam assuming a low-order multipolar magnetic geometry is incapable of achieving an adequate fit to our spectropolarimetric observations. Thus, as a main result of our investigation, we discover that the magnetic field topology of 53 Cam is considerably more complex than any low-order multipolar expansion, raising a general question about the validity of the multipolar assumption in the studies of magnetic field structures of Ap stars. In addition to the analysis of the magnetic field of 53 Cam, we reconstruct surface abundance distributions of Si, Ca, Ti, Fe and Nd. These abundance maps confirm results of the previous studies of 53 Cam, in particular dramatic antiphase variation of Ca and Ti abundances. Based on observations obtained with the Bernard Lyot telescope of the Pic du Midi Observatory and Isaac Newton Telescope of the La Palma Observatory.

Interactions between 2,4-bis-pteridine-1,5-benzodiazepine and group 12 dihalides: synthesis, spectral and XRD structural studies and theoretical calculations.

PubMed

Illán-Cabeza, Nuria A; Jiménez-Pulido, Sonia B; Hueso-Ureña, Francisco; Peña-Ruiz, Tomás; Quirós-Olozábal, Miguel; Moreno-Carretero, Miguel N

2016-11-28

2,4-Bis(1,3,7-trimethyl-pteridine-2,4(1H,3H)-dione-6-yl)-2,3-dihydro-2-methyl-1H-1,5-benzodiazepine (DLMBZD) has been prepared and its molecular and crystal structures have been determined from spectral and XRD data. The benzodiazepine ligand was reacted with zinc(ii), cadmium(ii) and mercury(ii) chloride, bromide and iodide to give complexes with general formula [M(DLMBZD)X 2 ]. The complexes have been synthesized and characterized by IR, NMR and elemental analysis. The structure of seven complexes has been obtained by single crystal X-ray diffraction. In all the cases, the metal is (2 + 2 + 1)-five-coordinated by two halide ligands, two nitrogen atoms from pyrazine and diazepine rings and a carbonyl oxygen from a pteridine ring. The coordinated-metal environment is a square-based pyramid, with increasing trigonality from Hg(ii) to Zn(ii) complexes. To coordinate the metals, the ligand folds itself, establishing four intramolecular σ-π interactions with the pyrimidine and pyrazine rings. A topological analysis of the electron density using the Quantum Theory of Atoms in Molecules and the complexes stability has been performed.

Topology Optimization for Reducing Additive Manufacturing Processing Distortions

DTIC Science & Technology

2017-12-01

features that curl or warp under thermal load and are subsequently struck by the recoater blade /roller. Support structures act to wick heat away and...was run for 150 iterations. The material properties for all examples were Young’s modulus E = 1 GPa, Poisson’s ratio ν = 0.25, and thermal expansion...the element-birth model is significantly more computationally expensive for a full op- timization run . Consider, the computational complexity of a

A User's Guide to Topological Data Analysis

ERIC Educational Resources Information Center

Munch, Elizabeth

2017-01-01

Topological data analysis (TDA) is a collection of powerful tools that can quantify shape and structure in data in order to answer questions from the data's domain. This is done by representing some aspect of the structure of the data in a simplified topological signature. In this article, we introduce two of the most commonly used topological…

Matrix description of the complete topology of three-dimensional cells

PubMed Central

Xue, Weihua; Wang, Hao; Liu, Guoquan; Meng, Li; Xiang, Song; Ma, Guang; Li, Wenwen

2016-01-01

A new, efficient method based on a series of matrices is introduced to completely describe the detailed topology of individual domains and their topology evolution in three-dimensional cellular structures. With this approach, we found a lot of new topological grain forms which are never reported before, i.e., there are total 8 and 32 topological forms for 7- and 8-faced grains respectively, other than the reported 7 and 27. This method is proved to be a practical tool to predict all possible grain forms efficiently. Moreover, a connectivity index of grain forms serves as a new convenient differentiator of different multicellular structures. PMID:27160500

Energetic Selection of Topology in Ferredoxins

PubMed Central

Kim, J. Dongun; Rodriguez-Granillo, Agustina; Case, David A.; Nanda, Vikas; Falkowski, Paul G.

2012-01-01

Models of early protein evolution posit the existence of short peptides that bound metals and ions and served as transporters, membranes or catalysts. The Cys-X-X-Cys-X-X-Cys heptapeptide located within bacterial ferredoxins, enclosing an Fe4S4 metal center, is an attractive candidate for such an early peptide. Ferredoxins are ancient proteins and the simple α+β fold is found alone or as a domain in larger proteins throughout all three kingdoms of life. Previous analyses of the heptapeptide conformation in experimentally determined ferredoxin structures revealed a pervasive right-handed topology, despite the fact that the Fe4S4 cluster is achiral. Conformational enumeration of a model CGGCGGC heptapeptide bound to a cubane iron-sulfur cluster indicates both left-handed and right-handed folds could exist and have comparable stabilities. However, only the natural ferredoxin topology provides a significant network of backbone-to-cluster hydrogen bonds that would stabilize the metal-peptide complex. The optimal peptide configuration (alternating αL,αR) is that of an α-sheet, providing an additional mechanism where oligomerization could stabilize the peptide and facilitate iron-sulfur cluster binding. PMID:22496635

Handedness- and brain size-related efficiency differences in small-world brain networks: a resting-state functional magnetic resonance imaging study.

PubMed

Li, Meiling; Wang, Junping; Liu, Feng; Chen, Heng; Lu, Fengmei; Wu, Guorong; Yu, Chunshui; Chen, Huafu

2015-05-01

The human brain has been described as a complex network, which integrates information with high efficiency. However, the relationships between the efficiency of human brain functional networks and handedness and brain size remain unclear. Twenty-one left-handed and 32 right-handed healthy subjects underwent a resting-state functional magnetic resonance imaging scan. The whole brain functional networks were constructed by thresholding Pearson correlation matrices of 90 cortical and subcortical regions. Graph theory-based methods were employed to further analyze their topological properties. As expected, all participants demonstrated small-world topology, suggesting a highly efficient topological structure. Furthermore, we found that smaller brains showed higher local efficiency, whereas larger brains showed higher global efficiency, reflecting a suitable efficiency balance between local specialization and global integration of brain functional activity. Compared with right-handers, significant alterations in nodal efficiency were revealed in left-handers, involving the anterior and median cingulate gyrus, middle temporal gyrus, angular gyrus, and amygdala. Our findings indicated that the functional network organization in the human brain was associated with handedness and brain size.

Modeling the Propagation of Mobile Phone Virus under Complex Network

PubMed Central

Yang, Wei; Wei, Xi-liang; Guo, Hao; An, Gang; Guo, Lei

2014-01-01

Mobile phone virus is a rogue program written to propagate from one phone to another, which can take control of a mobile device by exploiting its vulnerabilities. In this paper the propagation model of mobile phone virus is tackled to understand how particular factors can affect its propagation and design effective containment strategies to suppress mobile phone virus. Two different propagation models of mobile phone viruses under the complex network are proposed in this paper. One is intended to describe the propagation of user-tricking virus, and the other is to describe the propagation of the vulnerability-exploiting virus. Based on the traditional epidemic models, the characteristics of mobile phone viruses and the network topology structure are incorporated into our models. A detailed analysis is conducted to analyze the propagation models. Through analysis, the stable infection-free equilibrium point and the stability condition are derived. Finally, considering the network topology, the numerical and simulation experiments are carried out. Results indicate that both models are correct and suitable for describing the spread of two different mobile phone viruses, respectively. PMID:25133209

Structure and tunneling dynamics in a model system of peptide co-solvents: rotational spectroscopy of the 2,2,2-trifluoroethanol⋯water complex.

PubMed

Thomas, Javix; Xu, Yunjie

2014-06-21

The hydrogen-bonding topology and tunneling dynamics of the binary adduct, 2,2,2-trifluoroethanol (TFE)⋯water, were investigated using chirped pulse and cavity based Fourier transform microwave spectroscopy with the aid of high level ab initio calculations. Rotational spectra of the most stable binary TFE⋯water conformer and five of its deuterium isotopologues were assigned. A strong preference for the insertion binding topology where water is inserted into the existing intramolecular hydrogen-bonded ring of TFE was observed. Tunneling splittings were detected in all of the measured rotational transitions of TFE⋯water. Based on the relative intensity of the two tunneling components and additional isotopic data, the splitting can be unambiguously attributed to the tunneling motion of the water subunit, i.e., the interchange of the bonded and nonbonded hydrogen atoms of water. The absence of any other splitting in the rotational transitions of all isotopologues observed indicates that the tunneling between g+ and g- TFE is quenched in the TFE⋯H2O complex.

Topology-Optimized Multilayered Metaoptics

NASA Astrophysics Data System (ADS)

Lin, Zin; Groever, Benedikt; Capasso, Federico; Rodriguez, Alejandro W.; Lončar, Marko

2018-04-01

We propose a general topology-optimization framework for metasurface inverse design that can automatically discover highly complex multilayered metastructures with increased functionalities. In particular, we present topology-optimized multilayered geometries exhibiting angular phase control, including a single-piece nanophotonic metalens with angular aberration correction, as well as an angle-convergent metalens that focuses light onto the same focal spot regardless of the angle of incidence.

Structure, mechanics, and binding mode heterogeneity of LEDGF/p75-DNA nucleoprotein complexes revealed by scanning force microscopy

NASA Astrophysics Data System (ADS)

Vanderlinden, Willem; Lipfert, Jan; Demeulemeester, Jonas; Debyser, Zeger; de Feyter, Steven

2014-04-01

LEDGF/p75 is a transcriptional coactivator implicated in the pathogenesis of AIDS and leukemia. In these contexts, LEDGF/p75 acts as a cofactor by tethering protein cargo to transcriptionally active regions in the human genome. Our study - based on scanning force microscopy (SFM) imaging - is the first to provide structural information on the interaction of LEDGF/p75 with DNA. Two novel approaches that allow obtaining insights into the DNA conformation inside nucleoprotein complexes revealed (1) that LEDGF/p75 can bind at least in three different binding modes, (2) how DNA topology and protein dimerization affect these binding modes, and (3) geometrical and mechanical aspects of the nucleoprotein complexes. These structural and mechanical details will help us to better understand the cellular mechanisms of LEDGF/p75 as a transcriptional coactivator and as a cofactor in disease.LEDGF/p75 is a transcriptional coactivator implicated in the pathogenesis of AIDS and leukemia. In these contexts, LEDGF/p75 acts as a cofactor by tethering protein cargo to transcriptionally active regions in the human genome. Our study - based on scanning force microscopy (SFM) imaging - is the first to provide structural information on the interaction of LEDGF/p75 with DNA. Two novel approaches that allow obtaining insights into the DNA conformation inside nucleoprotein complexes revealed (1) that LEDGF/p75 can bind at least in three different binding modes, (2) how DNA topology and protein dimerization affect these binding modes, and (3) geometrical and mechanical aspects of the nucleoprotein complexes. These structural and mechanical details will help us to better understand the cellular mechanisms of LEDGF/p75 as a transcriptional coactivator and as a cofactor in disease. Electronic supplementary information (ESI) available: SFM topographs of phage lambda DNA in situ, in the absence and presence of LEDGF/p75; model-independent tests for DNA chain equilibration in 2D; SFM topographs of plasmid DNA substrates I-IV in the absence of LEDGF/p75; proof-of-principle of bend angle determination on supercoiled plasmid DNA-EcoRV binding to cognate and non-cognate sites in pBR322 plasmid DNA. See DOI: 10.1039/c4nr00022f

First Principles Study on Topological-Phase Transition in Ferroelectric Oxides

NASA Astrophysics Data System (ADS)

Yamauchi, Kunihiko; Barone, Paolo; Picozzi, Silvia

Graphene is known as a 2D topological insulator with zero energy gap and Dirac cone. In this study, we theoretically designed a honeycomb structure of Au ions embedded in a ferroelectric host oxide, in order to exploit structural distortions to control topological properties. We show that the polar structural distortion induces the emergence of spin-valley coupling, together with a topological transition from a quantum spin-Hall insulating phase to a trivial band insulator. The phase transition also affects the Berry curvature and spin-valley selection rules. Analogously to graphene, the microscopic origin of this topological phase is ascribed to a spin-valley-sublattice coupling, which arises from the interplay between trigonal crystal field and an ``effective'' spin-orbit interaction due to virtual excitations between eg and t2g states of transition-metal ions.

Structural building principles of complex face-centered cubic intermetallics.

PubMed

Dshemuchadse, Julia; Jung, Daniel Y; Steurer, Walter

2011-08-01

Fundamental structural building principles are discussed for all 56 known intermetallic phases with approximately 400 or more atoms per unit cell and space-group symmetry F43m, Fd3m, Fd3, Fm3m or Fm3c. Despite fundamental differences in chemical composition, bonding and electronic band structure, their complex crystal structures show striking similarities indicating common building principles. We demonstrate that the structure-determining elements are flat and puckered atomic {110} layers stacked with periodicities 2p. The atoms on this set of layers, which intersect each other, form pentagon face-sharing endohedral fullerene-like clusters arranged in a face-centered cubic packing (f.c.c.). Due to their topological layer structure, all these crystal structures can be described as (p × p × p) = p(3)-fold superstructures of a common basic structure of the double-diamond type. The parameter p, with p = 3, 4, 7 or 11, is determined by the number of layers per repeat unit and the type of cluster packing, which in turn are controlled by chemical composition.

The topology of large-scale structure. I - Topology and the random phase hypothesis. [galactic formation models

NASA Technical Reports Server (NTRS)

Weinberg, David H.; Gott, J. Richard, III; Melott, Adrian L.

1987-01-01

Many models for the formation of galaxies and large-scale structure assume a spectrum of random phase (Gaussian), small-amplitude density fluctuations as initial conditions. In such scenarios, the topology of the galaxy distribution on large scales relates directly to the topology of the initial density fluctuations. Here a quantitative measure of topology - the genus of contours in a smoothed density distribution - is described and applied to numerical simulations of galaxy clustering, to a variety of three-dimensional toy models, and to a volume-limited sample of the CfA redshift survey. For random phase distributions the genus of density contours exhibits a universal dependence on threshold density. The clustering simulations show that a smoothing length of 2-3 times the mass correlation length is sufficient to recover the topology of the initial fluctuations from the evolved galaxy distribution. Cold dark matter and white noise models retain a random phase topology at shorter smoothing lengths, but massive neutrino models develop a cellular topology.

Multiple-predators-based capture process on complex networks

NASA Astrophysics Data System (ADS)

Ramiz Sharafat, Rajput; Pu, Cunlai; Li, Jie; Chen, Rongbin; Xu, Zhongqi

2017-03-01

The predator/prey (capture) problem is a prototype of many network-related applications. We study the capture process on complex networks by considering multiple predators from multiple sources. In our model, some lions start from multiple sources simultaneously to capture the lamb by biased random walks, which are controlled with a free parameter $\\alpha$. We derive the distribution of the lamb's lifetime and the expected lifetime $\\left\\langle T\\right\\rangle $. Through simulation, we find that the expected lifetime drops substantially with the increasing number of lions. We also study how the underlying topological structure affects the capture process, and obtain that locating on small-degree nodes is better than large-degree nodes to prolong the lifetime of the lamb. Moreover, dense or homogeneous network structures are against the survival of the lamb.

Genre Complexes in Popular Music.

PubMed

Silver, Daniel; Lee, Monica; Childress, C Clayton

2016-01-01

Recent work in the sociology of music suggests a declining importance of genre categories. Yet other work in this research stream and in the sociology of classification argues for the continued prevalence of genres as a meaningful tool through which creators, critics and consumers focus their attention in the topology of available works. Building from work in the study of categories and categorization we examine how boundary strength and internal differentiation structure the genre pairings of some 3 million musicians and groups. Using a range of network-based and statistical techniques, we uncover three musical "complexes," which are collectively constituted by 16 smaller genre communities. Our analysis shows that the musical universe is not monolithically organized but rather composed of multiple worlds that are differently structured-i.e., uncentered, single-centered, and multi-centered.

Crystallinity of tellurium capping and epitaxy of ferromagnetic topological insulator films on SrTiO 3

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

Park, Jihwey; Soh, Yeong-Ah; Aeppli, Gabriel

2015-06-30

Thin films of topological insulators are often capped with an insulating layer since topological insulators are known to be fragile to degradation. However, capping can hinder the observation of novel transport properties of the surface states. To understand the influence of capping on the surface states, it is crucial to understand the crystal structure and the atomic arrangement at the interfaces. Here, we use x-ray diffraction to establish the crystal structure of magnetic topological insulator Cr-doped (Bi,Sb) 2Te 3 (CBST) films grown on SrTiO 3 (1 1 1) substrates with and without a Te capping layer. We find that bothmore » the film and capping layer are single crystal and that the crystal quality of the film is independent of the presence of the capping layer, but that x-rays cause sublimation of the CBST film, which is prevented by the capping layer. Our findings show that the different transport properties of capped films cannot be attributed to a lower crystal quality but to a more subtle effect such as a different electronic structure at the interface with the capping layer. Our results on the crystal structure and atomic arrangements of the topological heterostructure will enable modelling the electronic structure and design of topological heterostructures.« less

Insensitivity of synchronization to network structure in chaotic pendulum systems with time-delay coupling.

PubMed

Yao, Chenggui; Zhan, Meng; Shuai, Jianwei; Ma, Jun; Kurths, Jürgen

2017-12-01

It has been generally believed that both time delay and network structure could play a crucial role in determining collective dynamical behaviors in complex systems. In this work, we study the influence of coupling strength, time delay, and network topology on synchronization behavior in delay-coupled networks of chaotic pendulums. Interestingly, we find that the threshold value of the coupling strength for complete synchronization in such networks strongly depends on the time delay in the coupling, but appears to be insensitive to the network structure. This lack of sensitivity was numerically tested in several typical regular networks, such as different locally and globally coupled ones as well as in several complex networks, such as small-world and scale-free networks. Furthermore, we find that the emergence of a synchronous periodic state induced by time delay is of key importance for the complete synchronization.

SIRAH: a structurally unbiased coarse-grained force field for proteins with aqueous solvation and long-range electrostatics.

PubMed

Darré, Leonardo; Machado, Matías Rodrigo; Brandner, Astrid Febe; González, Humberto Carlos; Ferreira, Sebastián; Pantano, Sergio

2015-02-10

Modeling of macromolecular structures and interactions represents an important challenge for computational biology, involving different time and length scales. However, this task can be facilitated through the use of coarse-grained (CG) models, which reduce the number of degrees of freedom and allow efficient exploration of complex conformational spaces. This article presents a new CG protein model named SIRAH, developed to work with explicit solvent and to capture sequence, temperature, and ionic strength effects in a topologically unbiased manner. SIRAH is implemented in GROMACS, and interactions are calculated using a standard pairwise Hamiltonian for classical molecular dynamics simulations. We present a set of simulations that test the capability of SIRAH to produce a qualitatively correct solvation on different amino acids, hydrophilic/hydrophobic interactions, and long-range electrostatic recognition leading to spontaneous association of unstructured peptides and stable structures of single polypeptides and protein-protein complexes.

Measuring the impact of final demand on global production system based on Markov process

NASA Astrophysics Data System (ADS)

Xing, Lizhi; Guan, Jun; Wu, Shan

2018-07-01

Input-output table is a comprehensive and detailed in describing the national economic systems, consisting of supply and demand information among various industrial sectors. The complex network, a theory and method for measuring the structure of complex system, can depict the structural properties of social and economic systems, and reveal the complicated relationships between the inner hierarchies and the external macroeconomic functions. This paper tried to measure the globalization degree of industrial sectors on the global value chain. Firstly, it constructed inter-country input-output network models to reproduce the topological structure of global economic system. Secondly, it regarded the propagation of intermediate goods on the global value chain as Markov process and introduced counting first passage betweenness to quantify the added processing amount when globally final demand stimulates this production system. Thirdly, it analyzed the features of globalization at both global and country-sector level

Synchronization in complex networks

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

Arenas, A.; Diaz-Guilera, A.; Moreno, Y.

Synchronization processes in populations of locally interacting elements are in the focus of intense research in physical, biological, chemical, technological and social systems. The many efforts devoted to understand synchronization phenomena in natural systems take now advantage of the recent theory of complex networks. In this review, we report the advances in the comprehension of synchronization phenomena when oscillating elements are constrained to interact in a complex network topology. We also overview the new emergent features coming out from the interplay between the structure and the function of the underlying pattern of connections. Extensive numerical work as well as analyticalmore » approaches to the problem are presented. Finally, we review several applications of synchronization in complex networks to different disciplines: biological systems and neuroscience, engineering and computer science, and economy and social sciences.« less

Characterization of the geometry and topology of DNA pictured as a discrete collection of atoms

PubMed Central

Olson, Wilma K.

2014-01-01

The structural and physical properties of DNA are closely related to its geometry and topology. The classical mathematical treatment of DNA geometry and topology in terms of ideal smooth space curves was not designed to characterize the spatial arrangements of atoms found in high-resolution and simulated double-helical structures. We present here new and rigorous numerical methods for the rapid and accurate assessment of the geometry and topology of double-helical DNA structures in terms of the constituent atoms. These methods are well designed for large DNA datasets obtained in detailed numerical simulations or determined experimentally at high-resolution. We illustrate the usefulness of our methodology by applying it to the analysis of three canonical double-helical DNA chains, a 65-bp minicircle obtained in recent molecular dynamics simulations, and a crystallographic array of protein-bound DNA duplexes. Although we focus on fully base-paired DNA structures, our methods can be extended to treat the geometry and topology of melted DNA structures as well as to characterize the folding of arbitrary molecules such as RNA and cyclic peptides. PMID:24791158

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

Flammia, Steven T.; Hamma, Alioscia; Hughes, Taylor L.

We generalize the topological entanglement entropy to a family of topological Renyi entropies parametrized by a parameter alpha, in an attempt to find new invariants for distinguishing topologically ordered phases. We show that, surprisingly, all topological Renyi entropies are the same, independent of alpha for all nonchiral topological phases. This independence shows that topologically ordered ground-state wave functions have reduced density matrices with a certain simple structure, and no additional universal information can be extracted from the entanglement spectrum.

The topology of metabolic isotope labeling networks.

PubMed

Weitzel, Michael; Wiechert, Wolfgang; Nöh, Katharina

2007-08-29

Metabolic Flux Analysis (MFA) based on isotope labeling experiments (ILEs) is a widely established tool for determining fluxes in metabolic pathways. Isotope labeling networks (ILNs) contain all essential information required to describe the flow of labeled material in an ILE. Whereas recent experimental progress paves the way for high-throughput MFA, large network investigations and exact statistical methods, these developments are still limited by the poor performance of computational routines used for the evaluation and design of ILEs. In this context, the global analysis of ILN topology turns out to be a clue for realizing large speedup factors in all required computational procedures. With a strong focus on the speedup of algorithms the topology of ILNs is investigated using graph theoretic concepts and algorithms. A rigorous determination of all cyclic and isomorphic subnetworks, accompanied by the global analysis of ILN connectivity is performed. Particularly, it is proven that ILNs always brake up into a large number of small strongly connected components (SCCs) and, moreover, there are natural isomorphisms between many of these SCCs. All presented techniques are universal, i.e. they do not require special assumptions on the network structure, bidirectionality of fluxes, measurement configuration, or label input. The general results are exemplified with a practically relevant metabolic network which describes the central metabolism of E. coli comprising 10390 isotopomer pools. Exploiting the topological features of ILNs leads to a significant speedup of all universal algorithms for ILE evaluation. It is proven in theory and exemplified with the E. coli example that a speedup factor of about 1000 compared to standard algorithms is achieved. This widely opens the door for new high performance algorithms suitable for high throughput applications and large ILNs. Moreover, for the first time the global topological analysis of ILNs allows to comprehensively describe and understand the general patterns of label flow in complex networks. This is an invaluable tool for the structural design of new experiments and the interpretation of measured data.

Weak Localization and Antilocalization in Topological Materials with Impurity Spin-Orbit Interactions

PubMed Central

Hankiewicz, Ewelina M.; Culcer, Dimitrie

2017-01-01

Topological materials have attracted considerable experimental and theoretical attention. They exhibit strong spin-orbit coupling both in the band structure (intrinsic) and in the impurity potentials (extrinsic), although the latter is often neglected. In this work, we discuss weak localization and antilocalization of massless Dirac fermions in topological insulators and massive Dirac fermions in Weyl semimetal thin films, taking into account both intrinsic and extrinsic spin-orbit interactions. The physics is governed by the complex interplay of the chiral spin texture, quasiparticle mass, and scalar and spin-orbit scattering. We demonstrate that terms linear in the extrinsic spin-orbit scattering are generally present in the Bloch and momentum relaxation times in all topological materials, and the correction to the diffusion constant is linear in the strength of the extrinsic spin-orbit. In topological insulators, which have zero quasiparticle mass, the terms linear in the impurity spin-orbit coupling lead to an observable density dependence in the weak antilocalization correction. They produce substantial qualitative modifications to the magnetoconductivity, differing greatly from the conventional Hikami-Larkin-Nagaoka formula traditionally used in experimental fits, which predicts a crossover from weak localization to antilocalization as a function of the extrinsic spin-orbit strength. In contrast, our analysis reveals that topological insulators always exhibit weak antilocalization. In Weyl semimetal thin films having intermediate to large values of the quasiparticle mass, we show that extrinsic spin-orbit scattering strongly affects the boundary of the weak localization to antilocalization transition. We produce a complete phase diagram for this transition as a function of the mass and spin-orbit scattering strength. Throughout the paper, we discuss implications for experimental work, and, at the end, we provide a brief comparison with transition metal dichalcogenides. PMID:28773167

Food-web complexity emerging from ecological dynamics on adaptive networks.

PubMed

Garcia-Domingo, Josep L; Saldaña, Joan

2007-08-21

Food webs are complex networks describing trophic interactions in ecological communities. Since Robert May's seminal work on random structured food webs, the complexity-stability debate is a central issue in ecology: does network complexity increase or decrease food-web persistence? A multi-species predator-prey model incorporating adaptive predation shows that the action of ecological dynamics on the topology of a food web (whose initial configuration is generated either by the cascade model or by the niche model) render, when a significant fraction of adaptive predators is present, similar hyperbolic complexity-persistence relationships as those observed in empirical food webs. It is also shown that the apparent positive relation between complexity and persistence in food webs generated under the cascade model, which has been pointed out in previous papers, disappears when the final connection is used instead of the initial one to explain species persistence.

Majorana Zero-Energy Mode and Fractal Structure in Fibonacci-Kitaev Chain

NASA Astrophysics Data System (ADS)

Ghadimi, Rasoul; Sugimoto, Takanori; Tohyama, Takami

2017-11-01

We theoretically study a Kitaev chain with a quasiperiodic potential, where the quasiperiodicity is introduced by a Fibonacci sequence. Based on an analysis of the Majorana zero-energy mode, we find the critical p-wave superconducting pairing potential separating a topological phase and a non-topological phase. The topological phase diagram with respect to Fibonacci potentials follow a self-similar fractal structure characterized by the box-counting dimension, which is an example of the interplay of fractal and topology like the Hofstadter's butterfly in quantum Hall insulators.

Topologically Allowed Nonsixfold Vortices in a Sixfold Multiferroic Material: Observation and Classification

DOE PAGES

Cheng, Shaobo; Li, Jun; Han, Myung-Geun; ...

2017-04-05

Here, we report structural transformation of sixfold vortex domains into two-, four-, and eightfold vortices via a different type of topological defect in hexagonal manganites. Combining high-resolution electron microscopy and Landau-theory-based numerical simulations, we also investigate the remarkable atomic arrangement and the intertwined relationship between the vortex structures and the topological defects. The roles of their displacement field, formation temperature, and nucleation sites are revealed. All conceivable vortices in the system are topologically classified using homotopy group theory, and their origins are identified.

Ultrafast magnetic vortex core switching driven by the topological inverse Faraday effect.

PubMed

Taguchi, Katsuhisa; Ohe, Jun-ichiro; Tatara, Gen

2012-09-21

We present a theoretical discovery of an unconventional mechanism of inverse Faraday effect which acts selectively on topological magnetic structures. The effect, topological inverse Faraday effect, is induced by the spin Berry's phase of the magnetic structure when a circularly polarized light is applied. Thus a spin-orbit interaction is not necessary unlike that in the conventional inverse Faraday effect. We demonstrate by numerical simulation that topological inverse Faraday effect realizes ultrafast switching of a magnetic vortex within a switching time of 150 ps without magnetic field.

A Solomon link through an interwoven molecular grid.

PubMed

Beves, Jonathon E; Danon, Jonathan J; Leigh, David A; Lemonnier, Jean-François; Vitorica-Yrezabal, Iñigo J

2015-06-22

A molecular Solomon link was synthesized through the assembly of an interwoven molecular grid consisting of four bis(benzimidazolepyridyl)benzthiazolo[5,4-d]thiazole ligands and four zinc(II), iron(II), or cobalt(II) cations, followed by ring-closing olefin metathesis. NMR spectroscopy, mass spectrometry, and X-ray crystallography confirmed the doubly interlocked topology, and subsequent demetalation afforded the wholly organic Solomon link. The synthesis, in which each metal ion defines the crossing point of two ligand strands, suggests that interwoven molecular grids should be useful scaffolds for the rational construction of other topologically complex structures. © 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.